Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T62449 | Target Info | |||
| Target Name | Checkpoint kinase-1 (CHK1) | ||||
| Synonyms | Serine/threonine-protein kinase Chk1; Chk1; Cell cycle checkpoint kinase; CHK1 checkpoint homolog | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CHEK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenine | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1-10pt-mutant complex with adenine | PDB:7BJE | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVDMN51 IKKEICILKM61 LNHENVIKFY 71 GHRREGNIQY81 LFMELASGGS91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPHNLLLDER141 DNLKIADYSL151 ATVFRYNNRE161 RLLNKMCGTL 171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW 221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLK |
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: UCN-01 | Ligand Info | |||||
| Structure Description | The Complex Structure Of Checkpoint Kinase Chk1/UCN-01 | PDB:1NVQ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KNIKKEICIN59 KMLNHENVVK 69 FYGHRREGNI79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KKGA
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| Ligand Name: AZD7762 | Ligand Info | |||||
| Structure Description | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | PDB:2YDJ | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [3] |
| PDB Sequence |
DWDLVQTLGE
17 GAYGEVQLAV27 NRVTEEAVAV37 KIVDMNIKKE55 IINKMLNHEN66 VVKFYGHRRE 76 GNIQYLFLEY86 CSGGELFDRI96 EPDIGMPEPD106 AQRFFHQLMA116 GVVYLHGIGI 126 THRDIKPENL136 LLDERDNLKI146 SDFGLATVFR156 YNNRERLLNK166 MGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YDJ or .YDJ2 or .YDJ3 or :3YDJ;style chemicals stick;color identity;select .A:15 or .A:16 or .A:20 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1 kinase domain in complex with a CLASPIN phosphopeptide | PDB:7AKO | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [4] |
| PDB Sequence |
AVPFVEDWRL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLKK271
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:54 or .A:129 or .A:153 or .A:162; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with AMP-PNP | PDB:5OOP | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [5] |
| PDB Sequence |
FVEDWDLVQT
14 LGEGAYGEVQ24 LAVNRVTEEA34 VAVKIVDCPE50 NIKKEICILK60 MLNHENVIKF 70 YGHRREGNIQ80 YLFMELASGG90 SLFDRIEPDI100 GMPEPDAQRF110 FHQLMAGVVY 120 LHGIGITHRD130 IKPHNLLLDE140 RDNLKIADYS150 LATVFRYNNR160 ERLLNKMCGT 170 LPYVAPELLK180 RREFHAEPVD190 VWSCGIVLTA200 MLAGELPWDQ210 PSDSCQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:134 or .A:135 or .A:137 or .A:148 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PF-06447475 | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor | PDB:5OP5 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVDMN51 IKKEICILKM61 LNHENVIKFY 71 GHRREGNIQY81 LFMELASGGS91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPHNLLLDER141 DNLKIADYSL151 ATVFRYNNRE161 RLLNKMCGTL 171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW 221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3FE or .3FE2 or .3FE3 or :33FE;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: GNE-7915 | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with aminopyrimidine LRRK2 inhibitor | PDB:5OP4 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [5] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDN51 IKKEICILKM61 LNHENVIKFY 71 GHRREGNIQY81 LFMELASGGS91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPHNLLLDER141 DNLKIADYSL151 ATVFRYNNRE161 RLLNKMCGTL 171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW 221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A0T or .A0T2 or .A0T3 or :3A0T;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:134 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: DEBROMOHYMENIALDISINE | Ligand Info | |||||
| Structure Description | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | PDB:2C3J | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [6] |
| PDB Sequence |
VEDWDLVQTL
15 GEGEVQLAVN28 RVTEEAVAVK38 IVDMKRENIK53 KEICINKMLN63 HENVVKFYGH 73 RREGNIQYLF83 LEYCSGGELF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG 123 IGITHRDIKP133 ENLLLDERDN143 LKISDFGLAT153 VFRYNNRERL163 LNKMCGTLPY 173 VAPELLKRRE183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SCQEYSDWKE 223 KKTYLNPWKK233 IDSAPLALLH243 KILVENPSAR253 ITIPDIKKDR263 WYNKPLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DBQ or .DBQ2 or .DBQ3 or :3DBQ;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE | Ligand Info | |||||
| Structure Description | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | PDB:2BRH | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [7] |
| PDB Sequence |
VEDWDLVQTL
15 GEGAYGEVQL25 AVNRVTEEAV35 AVKIVDNIKK54 EICINKMLNH64 ENVVKFYGHR 74 REGNIQYLFL84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL114 MAGVVYLHGI 124 GITHRDIKPE134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL164 NKMCGTLPYV 174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS214 CQEYSDWKEK 224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW264 YNKPLKK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DFW or .DFW2 or .DFW3 or :3DFW;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:38 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: V158411 | Ligand Info | |||||
| Structure Description | Identification of Novel, in vivo Active Chk1 Inhibitors Utilizing Structure Guided Drug Design | PDB:5DLS | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [8] |
| PDB Sequence |
VEDWDLVQTL
15 GEGAYGEVQL25 AVNRVTEEAV35 AVKIVDMNIK53 KEICINKMLN63 HENVVKFYGH 73 RREGNIQYLF83 LEYCSGGELF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG 123 IGITHRDIKP133 ENLLLDERDN143 LKISDFGLAT153 VFRYNNRERL163 LNKMCGTLPY 173 VAPELLKRRE183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SCQEYSDWKE 223 KKTYLNPWKK233 IDSAPLALLH243 KILVENPSAR253 ITIPDIKKDR263 WYNKPLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5CV or .5CV2 or .5CV3 or :35CV;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:36 or .A:38 or .A:39 or .A:40 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:94 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN13
4.413
THR14
3.840
LEU15
3.746
GLY16
4.836
GLU17
4.801
GLY18
3.781
ALA19
4.000
TYR20
4.065
GLY21
3.455
GLU22
3.849
VAL23
3.745
ALA36
3.256
LYS38
3.095
ILE39
4.970
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| Ligand Name: 2-(1H-indazol-3-yl)-1H-benzo[d]imidazole | Ligand Info | |||||
| Structure Description | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | PDB:2C3L | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [6] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRIKKEICI58 NKMLNHENVV 68 KFYGHRREGN78 IQYLFLEYCS88 GGELFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPENLLL138 DERDNLKISD148 FGLATVFRYN158 NRERLLNKMC 168 GTLPYVAPEL178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY 218 SDWKEKKTYL228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP 268 LKKGA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IDZ or .IDZ2 or .IDZ3 or :3IDZ;style chemicals stick;color identity;select .A:15 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:137 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SB218078 | Ligand Info | |||||
| Structure Description | The Complex Structure Of Checkpoint Kinase Chk1/SB218078 | PDB:1NVS | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KNIKKEICIN59 KMLNHENVVK 69 FYGHRREGNI79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KKGA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UCM or .UCM2 or .UCM3 or :3UCM;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Staurosporine | Ligand Info | |||||
| Structure Description | The Complex Structure Of Checkpoint Kinase Chk1/Staurosporine | PDB:1NVR | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KNIKKEICIN59 KMLNHENVVK 69 FYGHRREGNI79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KKGA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .STU or .STU2 or .STU3 or :3STU;style chemicals stick;color identity;select .A:15 or .A:16 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-MORPHOLIN-4-YL-9H-PURINE | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2WMU | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [9] |
| PDB Sequence |
WDLVQTLGEV
23 QLAVNRVTEE33 AVAVKIVDNI52 KKEICINKML62 NHENVVKFYG72 HRREIQYLFL 84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL114 MAGVVYLHGI124 GITHRDIKPE 134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL164 NKMCGTLPYV174 APELLKRREF 184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS214 CQEYSDWKEK224 KTYLNPWKKI 234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW264 YNKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZYU or .ZYU2 or .ZYU3 or :3ZYU;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:91 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FST | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [10] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGGEVQLA26 VNRVTEEAVA36 VKIVNIKKEI56 CINKMLNHEN66 VVKFYGHRRE 76 GNIQYLFLEY86 CSGGELFDRI96 EPDIGMPEPD106 AQRFFHQLMA116 GVVYLHGIGI 126 THRDIKPENL136 LLDERDNLKI146 SDFGLATVFR156 YNNRERLLNK166 MGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:129 or .A:151 or .A:166 or .A:167 or .A:169 or .A:170 or .A:174 or .A:178; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: A-432411 | Ligand Info | |||||
| Structure Description | Crystal Structure of CHK1 with an Indol Inhibitor | PDB:2AYP | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [11] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .43A or .43A2 or .43A3 or :343A;style chemicals stick;color identity;select .A:15 or .A:23 or .A:36 or .A:38 or .A:55 or .A:59 or .A:68 or .A:69 or .A:82 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148 or .A:149 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU15
3.548
VAL23
4.541
ALA36
3.411
LYS38
3.275
GLU55
2.721
ASN59
3.095
VAL68
3.067
LYS69
4.799
LEU82
4.531
LEU84
3.465
GLU85
3.245
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| Ligand Name: N-(2-Aminoethyl)-5-(2-{[4-(Morpholin-4-Yl)pyridin-2-Yl]amino}-1,3-Thiazol-5-Yl)pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Chk1 in complex with inhibitor S25 | PDB:3TKI | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [12] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKNIKKEICI58 NKMLNHENVV 68 KFYGHRREGN78 IQYLFLEYCS88 GGELFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPENLLL138 DERDNLKISD148 FGLATVFRYN158 NRERLLNKMC 168 GTLPYVAPEL178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY 218 SDWKEKKTYL228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP 268 LKKGAKRPRV278 TS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S25 or .S252 or .S253 or :3S25;style chemicals stick;color identity;select .A:13 or .A:15 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Ethyl-3-methyl-1,5-dihydro-4H-pyrazolo[4,3-C]quinolin-4-one | Ligand Info | |||||
| Structure Description | Crystal Structure of Chek1 in Complex with Inhibitor 1a | PDB:2QHN | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [13] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGGEVQL25 AVNRVTEEAV35 AVKIVDMKNI52 KKEICINKML62 NHENVVKFYG 72 HRREGNIQYL82 FLEYCSGGEL92 FDRIEPDIGM102 PEPDAQRFFH112 QLMAGVVYLH 122 GIGITHRDIK132 PENLLLDERD142 NLKISDFGLA152 TVFRYNNRER162 LLNKMCGTLP 172 YVAPELLKRR182 EFHAEPVDVW192 SCGIVLTAML202 AGELPWDQPS212 DSCQEYSDWK 222 EKKTYLNPWK232 KIDSAPLALL242 HKILVENPSA252 RITIPDIKKD262 RWYNKPLKKG 272 AKRPRVTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .582 or .5822 or .5823 or :3582;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(Morpholin-4-Yl)-2-[4-(2-{[5-(Pyridin-3-Yl)-1,3-Thiazol-2-Yl]amino}pyridin-4-Yl)piperazin-1-Yl]ethanone | Ligand Info | |||||
| Structure Description | Crystal structure of Chk1 in complex with inhibitor S01 | PDB:3TKH | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [12] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVN51 IKKEICINKM61 LNHENVVKFY 71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE161 RLLNKMCGTL 171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW 221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLKK 271 GAKRPRVTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .07S or .07S2 or .07S3 or :307S;style chemicals stick;color identity;select .A:15 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one | Ligand Info | |||||
| Structure Description | Crystal Structure of Chek1 in Complex with Inhibitor 54 | PDB:2R0U | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [14] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGEVQ24 LAVNRVTEEA34 VAVKIVDMKN51 IKKEICINKM61 LNHENVVKFY 71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE161 RLLNKMCGTL 171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW 221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLKK 271 GAKRPRVTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M54 or .M542 or .M543 or :3M54;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3-Endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-YL 1H-pyrrolo[2,3-B]pyridine-3-carboxylate | Ligand Info | |||||
| Structure Description | crystal structure of Chek1 in complex with inhibitor 2a | PDB:2QHM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGGEVQL25 AVNRVTEEAV35 AVKIVDMKNI52 KKEICINKML62 NHENVVKFYG 72 HRREGNIQYL82 FLEYCSGGEL92 FDRIEPDIGM102 PEPDAQRFFH112 QLMAGVVYLH 122 GIGITHRDIK132 PENLLLDERD142 NLKISDFGLA152 TVFRYNNRER162 LLNKMCGTLP 172 YVAPELLKRR182 EFHAEPVDVW192 SCGIVLTAML202 AGELPWDQPS212 DSCQEYSDWK 222 EKKTYLNPWK232 KIDSAPLALL242 HKILVENPSA252 RITIPDIKKD262 RWYNKPLKKG 272 AKRPRVTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7CS or .7CS2 or .7CS3 or :37CS;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[5-(Piperidin-1-Ylmethyl)-1h-Indol-2-Yl]-6-(1h-Pyrazol-4-Yl)quinolin-2(1h)-One | Ligand Info | |||||
| Structure Description | crystal structure of chek1 in complex with inhibitor 22 | PDB:2HY0 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [15] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKNIKKEICI58 NKMLNHENVV 68 KFYGHRREGN78 IQYLFLEYCS88 GGELFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPENLLL138 DERDNLKISD148 FGLATVFRYN158 NRERLLNKMC 168 GTLPYVAPEL178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY 218 SDWKEKKTYL228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP 268 LKKGAKRPRV278 TS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .306 or .3062 or .3063 or :3306;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(5-{[4-(Aminomethyl)piperidin-1-Yl]methyl}-1h-Indol-2-Yl)-1h-Indazole-6-Carbonitrile | Ligand Info | |||||
| Structure Description | crystal structure of Chek1 in complex with inhibitor 1 | PDB:2HXL | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [15] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRCPENIKK54 EICINKMLNH 64 ENVVKFYGHR74 REGNIQYLFL84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL 114 MAGVVYLHGI124 GITHRDIKPE134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL 164 NKMCGTLPYV174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS 214 CQEYSDWKEK224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW 264 YNKPLKKGAK274 RP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .422 or .4222 or .4223 or :3422;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:94 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (5-{3-[5-(Piperidin-1-Ylmethyl)-1h-Indol-2-Yl]-1h-Indazol-6-Yl}-2h-1,2,3-Triazol-4-Yl)methanol | Ligand Info | |||||
| Structure Description | crystal structure of Chek1 in complex with inhibitor 20 | PDB:2HOG | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [16] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKNIKKEICI58 NKMLNHENVV 68 KFYGHRREGN78 IQYLFLEYCS88 GGELFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPENLLL138 DERDNLKISD148 FGLATVFRYN158 NRERLLNKMC 168 GTLPYVAPEL178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY 218 SDWKEKKTYL228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP 268 LKKGAKRPRV278 TS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .710 or .7102 or .7103 or :3710;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:23 or .A:36 or .A:38 or .A:55 or .A:59 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:137 or .A:146 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of chk1 kinase in complex with inhibitor 38 | PDB:3F9N | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [17] |
| PDB Sequence |
EDWDLVQTLG
16 GEVQLAVNRV30 TEEAVAVKIV40 DMKNIKKEIC57 INKMLNHENV67 VKFYGHRREG 77 NIQYLFLEYC87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG117 VVYLHGIGIT 127 HRDIKPENLL137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM167 CGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .38M or .38M2 or .38M3 or :338M;style chemicals stick;color identity;select .A:93 or .A:96 or .A:98 or .A:99 or .A:133 or .A:134 or .A:172 or .A:173 or .A:200 or .A:204 or .A:205 or .A:206 or .A:207 or .A:208 or .A:209 or .A:217 or .A:233; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(5-{[4-(Aminomethyl)piperidin-1-Yl]methyl}-1h-Indol-2-Yl)quinolin-2(1h)-One | Ligand Info | |||||
| Structure Description | crystal structure of Chek1 in complex with inhibitor 2 | PDB:2HXQ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [15] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRCPENIKK54 EICINKMLNH 64 ENVVKFYGHR74 REGNIQYLFL84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL 114 MAGVVYLHGI124 GITHRDIKPE134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL 164 NKMCGTLPYV174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS 214 CQEYSDWKEK224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW 264 YNKPLKKGAK274 RP
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .373 or .3732 or .3733 or :3373;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid | Ligand Info | |||||
| Structure Description | CHK1 kinase domain in complex with diazacarbazole compound 14 | PDB:4QYG | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [18] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KNIKKEICIN59 KMLNHENVVK 69 FYGHRREGNI79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KKGA
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3DW or .3DW2 or .3DW3 or :33DW;style chemicals stick;color identity;select .A:15 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-(2-Hydroxyphenyl)-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carbonitrile | Ligand Info | |||||
| Structure Description | CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile | PDB:4RVL | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [19] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGVQLAVN28 RVTEEAVAVK38 IVDMKNIKKE55 ICINKMLNHE65 NVVKFYGHRR 75 EGNIQYLFLE85 YCSGGELFDR95 IEPDIGMPEP105 DAQRFFHQLM115 AGVVYLHGIG 125 ITHRDIKPEN135 LLLDERDNLK145 ISDFGLATVF155 RYNNRERLLN165 KMCGTLPYVA 175 PELLKRREFH185 AEPVDVWSCG195 IVLTAMLAGE205 LPWDQPSDSC215 QEYSDWKEKK 225 TYLNPWKKID235 SAPLALLHKI245 LVENPSARIT255 IPDIKKDRWY265 NKPLKKGA |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3XL or .3XL2 or .3XL3 or :33XL;style chemicals stick;color identity;select .A:15 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-(6-Cyano-9h-Pyrrolo[2,3-B:5,4-C']dipyridin-3-Yl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide | PDB:4RVK | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [19] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KNIKKEICIN59 KMLNHENVVK 69 FYGHRREGNI79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KKGA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3XK or .3XK2 or .3XK3 or :33XK;style chemicals stick;color identity;select .A:13 or .A:15 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile | Ligand Info | |||||
| Structure Description | CHK1 kinase domain with diazacarbazole compound 19 | PDB:4RVM | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [19] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KNIKKEICIN59 KMLNHENVVK 69 FYGHRREGNI79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KKGA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3X7 or .3X72 or .3X73 or :33X7;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carbonitrile | Ligand Info | |||||
| Structure Description | CHK1 kinase domain in complex with diazacarbazole GNE-783 | PDB:4QYH | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [18] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KNIKKEICIN59 KMLNHENVVK 69 FYGHRREGNI79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KKGA
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3DX or .3DX2 or .3DX3 or :33DX;style chemicals stick;color identity;select .A:13 or .A:15 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Phosphothiophosphoric acid-adenylate ester | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1 kinase domain in complex with ATPyS | PDB:7AKM | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [4] |
| PDB Sequence |
AVPFVEDWRL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLKK271
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AGS or .AGS2 or .AGS3 or :3AGS;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU15
2.484
GLY16
2.417
GLU17
3.731
GLY18
2.454
ALA19
2.686
TYR20
2.291
GLY21
2.849
VAL23
2.368
ALA36
2.864
LYS38
3.150
VAL68
2.689
LEU84
2.843
|
|||||
| Ligand Name: 4-[6-(3-Hydroxyphenyl)pyrazin-2-Yl]benzoic Acid | Ligand Info | |||||
| Structure Description | CHK1 kinase domain in complex with diarylpyrazine compound 1 | PDB:4QYE | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [18] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KNIKKEICIN59 KMLNHENVVK 69 FYGHRREGNI79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KKGAKRPRVT279 S
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3DL or .3DL2 or .3DL3 or :33DL;style chemicals stick;color identity;select .A:15 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[3-Amino-6-(3-Hydroxyphenyl)pyrazin-2-Yl]benzoic Acid | Ligand Info | |||||
| Structure Description | CHK1 kinase domain in complex with aminopyrazine compound 13 | PDB:4QYF | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [18] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KNIKKEICIN59 KMLNHENVVK 69 FYGHRREGNI79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KKGAPRVTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3DV or .3DV2 or .3DV3 or :33DV;style chemicals stick;color identity;select .A:15 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Lrrk2-IN-1 | Ligand Info | |||||
| Structure Description | Structure of CHK1 8-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor | PDB:5OQ5 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [5] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KRCPENIKKE55 ICILKMLNHE 65 NVIKFYGHRR75 EGNIQYLFME85 LASGGSLFDR95 IEPDIGMPEP105 DAQRFFHQLM 115 AGVVYLHGIG125 ITHRDIKPHN135 LLLDERDNLK145 IADFGLATVF155 RYNNRERLLN 165 KMCGTLPYVA175 PELLKRREFH185 AEPVDVWSCG195 IVLTAMLAGE205 LPWDQPSDSC 215 QEYSDWKEKK225 TYLNPWKKID235 SAPLALLHKI245 LVENPSARIT255 IPDIKKDRWY 265 NKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4K4 or .4K42 or .4K43 or :34K4;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:95 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-[2-[[5-Methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-8-yl]cyclopropane-1-carbonitrile | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09 | PDB:7SUG | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [20] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDP49 ENIKKEICIL59 KMLNHENVIK 69 FYGHRREGNI79 QYLFMELASG89 GSLFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPHNLLLD139 ERDNLKIADY149 SLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BWI or .BWI2 or .BWI3 or :3BWI;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:20 or .A:23 or .A:25 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 06 | PDB:7SUF | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [20] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDP49 ENIKKEICIL59 KMLNHENVIK 69 FYGHRREGNI79 QYLFMELASG89 GSLFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPHNLLLD139 ERDNLKIADY149 SLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BVI or .BVI2 or .BVI3 or :3BVI;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:20 or .A:23 or .A:25 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:137 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Azanyl-4-(3-Methylphenyl)-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | PDB:5OPU | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [5] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 NIKKEICILK60 MLNHENVIKF 70 YGHRREGNIQ80 YLFMELASGG90 SLFDRIEPDI100 GMPEPDAQRF110 FHQLMAGVVY 120 LHGIGITHRD130 IKPHNLLLDE140 RDNLKIADYS150 LATVFRYNNR160 ERLLNKMCGT 170 LPYVAPELLK180 RREFHAEPVD190 VWSCGIVLTA200 MLAGELPWDQ210 PSDSCQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A3K or .A3K2 or .A3K3 or :3A3K;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: MLi-2-Bio-X | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with indazole LRRK2 inhibitor | PDB:5OPB | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [5] |
| PDB Sequence |
FVEDWDLVQT
14 LGEGAYGEVQ24 LAVNRVTEEA34 VAVKIVDMCP49 ENIKKEICIL59 KMLNHENVIK 69 FYGHRREGNI79 QYLFMELASG89 GSLFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPHNLLLD139 ERDNLKIADY149 SLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A1N or .A1N2 or .A1N3 or :3A1N;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:25 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 18 | PDB:7MCK | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [21] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVDMC48 PENIKKEICI58 LKMLNHENVI 68 KFYGHRREGN78 IQYLFMELAS88 GGSLFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPHNLLL138 DERDNLKIAD148 YSLATVFRYN158 NRERLLNKMC 168 GTLPYVAPEL178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY 218 SDWKEKKTYL228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP 268 LKK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YXD or .YXD2 or .YXD3 or :3YXD;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:23 or .A:25 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4-((5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor | PDB:5OP7 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [5] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVDMP49 ENIKKEICIL59 KMLNHENVIK 69 FYGHRREGNI79 QYLFMELASG89 GSLFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPHNLLLD139 ERDNLKIADY149 SLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A1K or .A1K2 or .A1K3 or :3A1K;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:23 or .A:25 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1H-Pyrazolo[3,4-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1-10pt-mutant complex with compound 9 | PDB:7BJJ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 NIKKEICILK60 MLNHENVIKF 70 YGHRREGNIQ80 YLFMELASGG90 SLFDRIEPDI100 GMPEPDAQRF110 FHQLMAGVVY 120 LHGIGITHRD130 IKPHNLLLDE140 RDNLKIADYS150 LATVFRYNNR160 ERLLNKMCGT 170 LPYVAPELLK180 RREFHAEPVD190 VWSCGIVLTA200 MLAGELPWDQ210 PSDSCQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TVW or .TVW2 or .TVW3 or :3TVW;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-Dimethylaminopurine | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1-10pt-mutant complex with compound 8 | PDB:7BJH | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 NIKKEICILK60 MLNHENVIKF 70 YGHRREGNIQ80 YLFMELASGG90 SLFDRIEPDI100 GMPEPDAQRF110 FHQLMAGVVY 120 LHGIGITHRD130 IKPHNLLLDE140 RDNLKIADYS150 LATVFRYNNR160 ERLLNKMCGT 170 LPYVAPELLK180 RREFHAEPVD190 VWSCGIVLTA200 MLAGELPWDQ210 PSDSCQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .42C or .42C2 or .42C3 or :342C;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:137 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Methyl-5-[5-(1-Methylethyl)-1h-Benzimidazol-2-Yl]-N-(1-Methylpiperidin-4-Yl)-1h-Pyrazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Novel kinase profile highlights the temporal basis of context dependent checkpoint pathways to cell death | PDB:3NLB | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [22] |
| PDB Sequence |
VEDWDLVQTL
15 GEGAYGEVQL25 AVNRVTEEAV35 AVKIVDMKRE50 NIKKEICINK60 MLNHENVVKF 70 YGHRREGNIQ80 YLFLEYCSGG90 ELFDRIEPDI100 GMPEPDAQRF110 FHQLMAGVVY 120 LHGIGITHRD130 IKPENLLLDE140 RDNLKISDFG150 LATVFRYNNR160 ERLLNKMCGT 170 LPYVAPELLK180 RREFHAEPVD190 VWSCGIVLTA200 MLAGELPWDQ210 PSDSCQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5BE or .5BE2 or .5BE3 or :35BE;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-(3-Methylphenyl)-6-[(1-Methylpyrazol-3-Yl)amino]-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | PDB:5OPV | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 ENIKKEICIL59 KMLNHENVIK 69 FYGHRREGNI79 QYLFMELASG89 GSLFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPHNLLLD139 ERDNLKIADY149 SLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A3H or .A3H2 or .A3H3 or :3A3H;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1-10pt-mutant complex with compound 18 | PDB:7BJR | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
FVEDWDLVQT
14 LGEGAYGEVQ24 LAVNRVTEEA34 VAVKIVDNIK53 KEICILKMLN63 HENVIKFYGH 73 RREGNIQYLF83 MELASGGSLF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG 123 IGITHRDIKP133 HNLLLDERDN143 LKIADYSLAT153 VFRYNNRERL163 LNKMCGTLPY 173 VAPELLKRRE183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SCQEYSDWKE 223 KKTYLNPWKK233 IDSAPLALLH243 KILVENPSAR253 ITIPDIKKDR263 WYNKPLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TWH or .TWH2 or .TWH3 or :3TWH;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 5-(4-Methylpiperazin-1-Yl)-2-Phenylmethoxy-~{n}-Pyridin-3-Yl-Benzamide | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with arylbenzamide LRRK2 inhibitor | PDB:5OP2 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVDMC48 PENIKKEICI58 LKMLNHENVI 68 KFYGHRREGN78 IQYLFMELAS88 GGSLFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPHNLLL138 DERDNLKIAD148 YSLATVFRYN158 NRERLLNKMC 168 GTLPYVAPEL178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY 218 SDWKEKKTYL228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP 268 LKK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A0Q or .A0Q2 or .A0Q3 or :3A0Q;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-[4-(Morpholin-4-Ylmethyl)phenyl]-3-(1-Propan-2-Yl-1,2,3-Triazol-4-Yl)pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with aminopyridine LRRK2 inhibitor | PDB:5OPR | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [5] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVDNI52 KKEICILKML62 NHENVIKFYG 72 HRREGNIQYL82 FMELASGGSL92 FDRIEPDIGM102 PEPDAQRFFH112 QLMAGVVYLH 122 GIGITHRDIK132 PHNLLLDERD142 NLKIADYSLA152 TVFRYNNRER162 LLNKMCGTLP 172 YVAPELLKRR182 EFHAEPVDVW192 SCGIVLTAML202 AGELPWDQPS212 DSCQEYSDWK 222 EKKTYLNPWK232 KIDSAPLALL242 HKILVENPSA252 RITIPDIKKD262 RWYNKPLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A3E or .A3E2 or .A3E3 or :3A3E;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:94 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-methyl-2-(3-methyl-4-((4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)propanenitrile | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1-10pt-mutant complex with compound 3 | PDB:7BJD | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KRENIKKEIC57 ILKMLNHENV 67 IKFYGHRREG77 NIQYLFMELA87 SGGSLFDRIE97 PDIGMPEPDA107 QRFFHQLMAG 117 VVYLHGIGIT127 HRDIKPHNLL137 LDERDNLKIA147 DYSLATVFRY157 NNRERLLNKM 167 CGTLPYVAPE177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE 217 YSDWKEKKTY227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK 267 PLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TVT or .TVT2 or .TVT3 or :3TVT;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[5,6-Bis-(4-methoxy-phenyl)-furo[2,3-d]pyrimidin-4-ylamino]-ethanol | Ligand Info | |||||
| Structure Description | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | PDB:2BR1 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [7] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRCPENIKK54 EICINKMLNH 64 ENVVKFYGHR74 REGNIQYLFL84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL 114 MAGVVYLHGI124 GITHRDIKPE134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL 164 NKMCGTLPYV174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS 214 CQEYSDWKEK224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW 264 YNKPLKKGAK274 RP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PFP or .PFP2 or .PFP3 or :3PFP;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(3-Hydroxyphenyl)-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | PDB:5OPS | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [5] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVNI52 KKEICILKML62 NHENVIKFYG 72 HRREGNIQYL82 FMELASGGSL92 FDRIEPDIGM102 PEPDAQRFFH112 QLMAGVVYLH 122 GIGITHRDIK132 PHNLLLDERD142 NLKIADYSLA152 TVFRYNNRER162 LLNKMCGTLP 172 YVAPELLKRR182 EFHAEPVDVW192 SCGIVLTAML202 AGELPWDQPS212 DSCQEYSDWK 222 EKKTYLNPWK232 KIDSAPLALL242 HKILVENPSA252 RITIPDIKKD262 RWYNKPLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A3Q or .A3Q2 or .A3Q3 or :3A3Q;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1-10pt-mutant complex with compound 32 | PDB:7BK1 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
DWDLVQTLGE
17 GAYGEVQLAV27 NRVTEEAVAV37 KIVDPENIKK54 EICILKMLNH64 ENVIKFYGHR 74 REGNIQYLFM84 ELASGGSLFD94 RIEPDIGMPE104 PDAQRFFHQL114 MAGVVYLHGI 124 GITHRDIKPH134 NLLLDERDNL144 KIADYSLATV154 FRYNNRERLL164 NKMCGTLPYV 174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS214 CQEYSDWKEK 224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW264 YNKPLKK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U0N or .U0N2 or .U0N3 or :3U0N;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:94 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1-10pt-mutant complex with compound 44 | PDB:7BK2 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
FVEDWDLVQT
14 LGEGAYGEVQ24 LAVNRVTEEA34 VAVKIVDMPE50 NIKKEICILK60 MLNHENVIKF 70 YGHRREGNIQ80 YLFMELASGG90 SLFDRIEPDI100 GMPEPDAQRF110 FHQLMAGVVY 120 LHGIGITHRD130 IKPHNLLLDE140 RDNLKIADYS150 LATVFRYNNR160 ERLLNKMCGT 170 LPYVAPELLK180 RREFHAEPVD190 VWSCGIVLTA200 MLAGELPWDQ210 PSDSCQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U0K or .U0K2 or .U0K3 or :3U0K;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:94 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-amino-7-methyl-2-({5-methyl-1-[(3S)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1-10pt-mutant complex with compound 45 | PDB:7BK3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
FVEDWDLVQT
14 LGEGAYGEVQ24 LAVNRVTEEA34 VAVKIVDMPE50 NIKKEICILK60 MLNHENVIKF 70 YGHRREGNIQ80 YLFMELASGG90 SLFDRIEPDI100 GMPEPDAQRF110 FHQLMAGVVY 120 LHGIGITHRD130 IKPHNLLLDE140 RDNLKIADYS150 LATVFRYNNR160 ERLLNKMCGT 170 LPYVAPELLK180 RREFHAEPVD190 VWSCGIVLTA200 MLAGELPWDQ210 PSDSCQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U0T or .U0T2 or .U0T3 or :3U0T;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5,6-Diphenyl-furo[2,3-D]pyrimidin-4-ylamino)-acetic | Ligand Info | |||||
| Structure Description | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | PDB:2BRG | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [7] |
| PDB Sequence |
EDWDLVQTLG
16 EGAYGEVQLA26 VNRVTEEAVA36 VKIVDMKENI52 KKEICINKML62 NHENVVKFYG 72 HRREGNIQYL82 FLEYCSGGEL92 FDRIEPDIGM102 PEPDAQRFFH112 QLMAGVVYLH 122 GIGITHRDIK132 PENLLLDERD142 NLKISDFGLA152 TVFRYNNRER162 LLNKMCGTLP 172 YVAPELLKRR182 EFHAEPVDVW192 SCGIVLTAML202 AGELPWDQPS212 DSCQEYSDWK 222 EKKTYLNPWK232 KIDSAPLALL242 HKILVENPSA252 RITIPDIKKD262 RWYNKPL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DFY or .DFY2 or .DFY3 or :3DFY;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(5,6-Diphenylfuro[2,3-D]pyrimidin-4-YL)amino]ethanol | Ligand Info | |||||
| Structure Description | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | PDB:2BRB | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [7] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRCPENIKK54 EICINKMLNH 64 ENVVKFYGHR74 REGNIQYLFL84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL 114 MAGVVYLHGI124 GITHRDIKPE134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL 164 NKMCGTLPYV174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS 214 CQEYSDWKEK224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW 264 YNKPLKKGAK274 RP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PFQ or .PFQ2 or .PFQ3 or :3PFQ;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22 | PDB:7SUI | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | Yes | [20] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVDMP49 ENIKKEICIL59 KMLNHENVIK 69 FYGHRREGNI79 QYLFMELASG89 GSLFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPHNLLLD139 ERDNLKIADY149 SLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L80 or .L802 or .L803 or :3L80;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:130 or .A:132 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN13
4.073
LEU15
3.414
GLY16
3.464
GLU17
2.416
GLY18
3.845
VAL23
3.206
ALA36
3.332
ILE68
3.957
MET84
3.337
GLU85
2.526
LEU86
3.283
ALA87
2.145
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| Ligand Name: (2R)-3-{[(4Z)-5,6-Diphenyl-6,7-dihydro-4H-pyrrolo[2,3-D]pyrimidin-4-ylidene]amino}propane-1,2-diol | Ligand Info | |||||
| Structure Description | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | PDB:2BRO | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [7] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRCPENIKK54 EICINKMLNH 64 ENVVKFYGHR74 REGNIQYLFL84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL 114 MAGVVYLHGI124 GITHRDIKPE134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL 164 NKMCGTLPYV174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS 214 CQEYSDWKEK224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW 264 YNKPLKKGAK274 RP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DF2 or .DF22 or .DF23 or :3DF2;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(6-Amino-7H-purin-8-YL)thio]acetamide | Ligand Info | |||||
| Structure Description | Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | PDB:2CGX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [23] |
| PDB Sequence |
VEDWDLVQTL
15 GEGAYGEVQL25 AVNRVTEEAV35 AVKIVDMKRC48 PENIKKEICI58 NKMLNHENVV 68 KFYGHRREGN78 IQYLFLEYCS88 GGELFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPENLLL138 DERDNLKISD148 FGLATVFRYN158 NRERLLNKMC 168 GTLPYVAPEL178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY 218 SDWKEKKTYL228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP 268 LKKGA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3D3 or .3D32 or .3D33 or :33D3;style chemicals stick;color identity;select .A:15 or .A:16 or .A:18 or .A:20 or .A:23 or .A:36 or .A:38 or .A:68 or .A:85 or .A:86 or .A:87 or .A:90 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Amino-3-benzyl-[4.3.0]bicyclo-1,6-diazanonan-2-one | Ligand Info | |||||
| Structure Description | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | PDB:2BRM | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [7] |
| PDB Sequence |
EDWDLVQTLG
16 EGAYGEVQLA26 VNRVTEEAVA36 VKIVDMCPEN51 IKKEICINKM61 LNHENVVKFY 71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE161 RLLNKMCGTL 171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW 221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLKK 271 GAK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DFZ or .DFZ2 or .DFZ3 or :3DFZ;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4,4'-(1-Propyl-1H-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine) | Ligand Info | |||||
| Structure Description | Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | PDB:2CGW | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [23] |
| PDB Sequence |
VEDWDLVQTL
15 GEGAYGEVQL25 AVNRVTEEAV35 AVKIVDMKRP49 ENIKKEICIN59 KMLNHENVVK 69 FYGHRREGNI79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3C3 or .3C32 or .3C33 or :33C3;style chemicals stick;color identity;select .A:15 or .A:16 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:91 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1-10pt-mutant complex with compound 13 | PDB:7BJO | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
FVEDWDLVQT
14 LGEGAYGEVQ24 LAVNRVTEEA34 VAVKIVNIKK54 EICILKMLNH64 ENVIKFYGHR 74 REGNIQYLFM84 ELASGGSLFD94 RIEPDIGMPE104 PDAQRFFHQL114 MAGVVYLHGI 124 GITHRDIKPH134 NLLLDERDNL144 KIADYSLATV154 FRYNNRERLL164 NKMCGTLPYV 174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS214 CQEYSDWKEK 224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW264 YNKPLKK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TWK or .TWK2 or .TWK3 or :3TWK;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:19 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1-10pt-mutant complex with compound 10 | PDB:7BJM | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
FVEDWDLVQT
14 LGEGAYGEVQ24 LAVNRVTEEA34 VAVKIVNIKK54 EICILKMLNH64 ENVIKFYGHR 74 REGNIQYLFM84 ELASGGSLFD94 RIEPDIGMPE104 PDAQRFFHQL114 MAGVVYLHGI 124 GITHRDIKPH134 NLLLDERDNL144 KIADYSLATV154 FRYNNRERLL164 NKMCGTLPYV 174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS214 CQEYSDWKEK 224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW264 YNKPLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TW2 or .TW22 or .TW23 or :3TW2;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Lrrk2-IN-3 | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24 | PDB:7SUJ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [20] |
| PDB Sequence |
WDLVQTLGEG
18 AYGEVQLAVN28 RVTEEAVAVK38 IVDMENIKKE55 ICILKMLNHE65 NVIKFYGHRR 75 EGNIQYLFME85 LASGGSLFDR95 IEPDIGMPEP105 DAQRFFHQLM115 AGVVYLHGIG 125 ITHRDIKPHN135 LLLDERDNLK145 IADYSLATVF155 RYNNRERLLN165 KMCGTLPYVA 175 PELLKRREFH185 AEPVDVWSCG195 IVLTAMLAGE205 LPWDQPSDSC215 QEYSDWKEKK 225 TYLNPWKKID235 SAPLALLHKI245 LVENPSARIT255 IPDIKKDRWY265 NKPLKK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BYL or .BYL2 or .BYL3 or :3BYL;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:132 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN13
3.664
LEU15
3.422
GLY16
3.715
GLU17
3.255
GLY18
3.900
VAL23
3.810
ALA36
3.573
MET84
4.046
GLU85
3.621
LEU86
3.512
ALA87
2.907
|
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| Ligand Name: 4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of CHK1-10pt-mutant complex with compound 26 | PDB:7BJX | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
DWDLVQTLGE
17 GAYGEVQLAV27 NRVTEEAVAV37 KIVDMNIKKE55 ICILKMLNHE65 NVIKFYGHRR 75 EGNIQYLFME85 LASGGSLFDR95 IEPDIGMPEP105 DAQRFFHQLM115 AGVVYLHGIG 125 ITHRDIKPHN135 LLLDERDNLK145 IADYSLATVF155 RYNNRERLLN165 KMCGTLPYVA 175 PELLKRREFH185 AEPVDVWSCG195 IVLTAMLAGE205 LPWDQPSDSC215 QEYSDWKEKK 225 TYLNPWKKID235 SAPLALLHKI245 LVENPSARIT255 IPDIKKDRWY265 NKPLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U0Q or .U0Q2 or .U0Q3 or :3U0Q;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol | Ligand Info | |||||
| Structure Description | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 15 | PDB:7SUH | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | Yes | [20] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVDMP49 ENIKKEICIL59 KMLNHENVIK 69 FYGHRREGNI79 QYLFMELASG89 GSLFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPHNLLLD139 ERDNLKIADY149 SLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 K
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BXI or .BXI2 or .BXI3 or :3BXI;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:25 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:132 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU15
3.586
GLY16
3.865
GLU17
3.329
GLY18
4.451
VAL23
3.751
LEU25
4.937
ALA36
3.576
ILE68
4.392
MET84
3.740
GLU85
3.561
LEU86
3.736
ALA87
2.762
|
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| Ligand Name: 2,2'-{[9-(Hydroxyimino)-9H-fluorene-2,7-diyl]bis(oxy)}diacetic acid | Ligand Info | |||||
| Structure Description | Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | PDB:2CGU | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [23] |
| PDB Sequence |
VEDWDLVQTL
15 GEGAYGEVQL25 AVNRVTEEAV35 AVKIVDMKRC48 PENIKKEICI58 NKMLNHENVV 68 KFYGHRREGN78 IQYLFLEYCS88 GGELFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPENLLL138 DERDNLKISD148 FGLATVFRYN158 NRERLLNKMC 168 GTLPYVAPEL178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY 218 SDWKEKKTYL228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP 268 LKK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3A3 or .3A32 or .3A33 or :33A3;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S)-1-Amino-3-[(5-nitroquinolin-8-YL)amino]propan-2-OL | Ligand Info | |||||
| Structure Description | Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | PDB:2CGV | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [23] |
| PDB Sequence |
VEDWDLVQTL
15 GEGAYGEVQL25 AVNRVTEEAV35 AVKIVDMKRC48 PENIKKEICI58 NKMLNHENVV 68 KFYGHRREGN78 IQYLFLEYCS88 GGELFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPENLLL138 DERDNLKISD148 FGLATVFRYN158 NRERLLNKMC 168 GTLPYVAPEL178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY 218 SDWKEKKTYL228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP 268 LKKG
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3B3 or .3B32 or .3B33 or :33B3;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[3-(1H-Benzimidazol-2-YL)-1H-indazol-6-YL]-2-methoxyphenol | Ligand Info | |||||
| Structure Description | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | PDB:2C3K | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [6] |
| PDB Sequence |
VEDWDLVQTL
15 GEGAYGEVQL25 AVNRVTEEAV35 AVKIVDMKRC48 PENIKKEICI58 NKMLNHENVV 68 KFYGHRREGN78 IQYLFLEYCS88 GGELFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPENLLL138 DERDNLKISD148 FGLATVFRYN158 NRERLLNKMC 168 GTLPYVAPEL178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY 218 SDWKEKKTYL228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP 268 LK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ABO or .ABO2 or .ABO3 or :3ABO;style chemicals stick;color identity;select .A:15 or .A:23 or .A:36 or .A:38 or .A:55 or .A:59 or .A:67 or .A:68 or .A:69 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:137 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU15
3.445
VAL23
3.831
ALA36
3.450
LYS38
3.960
GLU55
2.725
ASN59
3.157
VAL67
4.888
VAL68
3.097
LYS69
4.940
LEU84
3.548
GLU85
2.587
|
|||||
| Ligand Name: (2R)-1-[(5,6-Diphenyl-7H-pyrrolo[2,3-D]pyrimidin-4-YL)amino]propan-2-OL | Ligand Info | |||||
| Structure Description | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | PDB:2BRN | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [7] |
| PDB Sequence |
VEDWDLVQTL
15 GEGAYGEVQL25 AVNRVTEEAV35 AVKIVDMKRC48 PENIKKEICI58 NKMLNHENVV 68 KFYGHRREGN78 IQYLFLEYCS88 GGELFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPENLLL138 DERDNLKISD148 FGLATVFRYN158 NRERLLNKMC 168 GTLPYVAPEL178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY 218 SDWKEKKTYL228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP 268 LKKGAKRP
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DF1 or .DF12 or .DF13 or :3DF1;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4Z)-4-(2-Amino-5-oxo-3,5-dihydro-4H-imidazol-4-ylidene)-2,3-dichloro-4,5,6,7-tetrahydropyrrolo[2,3-C]azepin-8(1H)-one | Ligand Info | |||||
| Structure Description | Crystal Structure of Chk1 Complexed with a Hymenaldisine Analog | PDB:1ZLT | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [24] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRCPENIKK54 EICINKMLNH 64 ENVVKFYGHR74 REGNIQYLFL84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL 114 MAGVVYLHGI124 GITHRDIKPE134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL 164 NKMCGTLPYV174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS 214 CQEYSDWKEK224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW 264 YNKPLKKGAK274 RP
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HYM or .HYM2 or .HYM3 or :3HYM;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(3s)-1-Azabicyclo[2.2.2]oct-3-Ylamino]-3-(1h-Benzimidazol-2-Yl)-6-Chloroquinolin-2(1h)-One | Ligand Info | |||||
| Structure Description | 4-(Aminoalkylamino)-3-Benzimidazole-Quinolinones As Potent CHK1 Inhibitors | PDB:2GDO | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [25] |
| PDB Sequence |
MAVPFVEDWD
10 LVQTLGEGAY20 GEVQLAVNRV30 TEEAVAVKIV40 DMKCPENIKK54 EICINKMLNH 64 ENVVKFYGHR74 REGNIQYLFL84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL 114 MAGVVYLHGI124 GITHRDIKPE134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL 164 NKMCGTLPYV174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS 214 CQEYSDWKEK224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW 264 YNKPLKKGA
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .12C or .12C2 or .12C3 or :312C;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU15
3.608
GLY16
2.858
GLU17
3.022
GLY18
3.108
ALA19
4.819
VAL23
3.885
ALA36
3.123
LYS38
3.965
GLU55
4.515
VAL68
3.387
LEU84
3.180
GLU85
2.896
|
|||||
| Ligand Name: 2-(1h-Indazol-1-Yl)-N-[2-(Piperazin-1-Yl)phenyl]-1,3-Thiazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | X-RAY Crystal structure of compound 40 bound to human chk1 kinase domain | PDB:4HYI | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [26] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KRCPENIKKE55 ICINKMLNHE 65 NVVKFYGHRR75 EGNIQYLFLE85 YCSGGELFDR95 IEPDIGMPEP105 DAQRFFHQLM 115 AGVVYLHGIG125 ITHRDIKPEN135 LLLDERDNLK145 ISDFGLATVF155 RYNNRERLLN 165 KMCGTLPYVA175 PELLKRREFH185 AEPVDVWSCG195 IVLTAMLAGE205 LPWDQPSDSC 215 QEYSDWKEKK225 TYLNPWKKID235 SAPLALLHKI245 LVENPSARIT255 IPDIKKDRWY 265 NKPLKKGAK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1AO or .1AO2 or .1AO3 or :31AO;style chemicals stick;color identity;select .A:15 or .A:16 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[4-(2-Dimethylaminoethyloxy)phenyl]-2-Ureido-Thiophene-3-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | PDB:2YDI | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [3] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLKK271 GAKRPRVTSG281
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YDI or .YDI2 or .YDI3 or :3YDI;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:95 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(6-Methoxy-1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)-N-[4-(Piperazin-1-Yl)pyridin-3-Yl]-1,3-Thiazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | X-RAY Crystal structure of compound 39 bound to human chk1 kinase domain | PDB:4HYH | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [26] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVDMK43 ENIKKEICIN59 KMLNHENVVK 69 FYGHRREGNI79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KKG
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1AM or .1AM2 or .1AM3 or :31AM;style chemicals stick;color identity;select .A:15 or .A:16 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-((6-((Piperidin-4-ylmethyl)amino)pyrimidin-4-yl)amino)pyrazine-2-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2YM7 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [27] |
| PDB Sequence |
EDWDLVQTLG
16 EVQLAVNRVT31 EEAVAVKIVN51 IKKEICINKM61 LNHENVVKFY71 GHRREIQYLF 83 LEYCSGGELF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG123 IGITHRDIKP 133 ENLLLDERDN143 LKISDFGLAT153 VFRYNNRERL163 LNKMCGTLPY173 VAPELLKRRE 183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SCQEYSDWKE223 KKTYLNPWKK 233 IDSAPLALLH243 KILVENPSAR253 ITIPDIKKDR263 WYNKPLKK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YM7 or .YM72 or .YM73 or :3YM7;style chemicals stick;color identity;select .A:9 or .A:15 or .A:16 or .A:23 or .A:26 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:55 or .A:68 or .A:71 or .A:74 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP9
3.335
LEU15
3.527
GLY16
4.165
VAL23
3.897
ALA26
4.094
GLU33
3.512
ALA34
3.427
VAL35
4.025
ALA36
3.331
VAL37
3.777
LYS38
3.162
GLU55
3.899
VAL68
3.718
TYR71
3.378
|
|||||
| Ligand Name: 5-Methyl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one | Ligand Info | |||||
| Structure Description | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | PDB:2X8D | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [28] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLKK271 GAKRPRVTSG281
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X8D or .X8D2 or .X8D3 or :3X8D;style chemicals stick;color identity;select .A:15 or .A:16 or .A:20 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:137 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-(3-Hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one | Ligand Info | |||||
| Structure Description | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | PDB:2X8I | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [28] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MENIKKEICI58 NKMLNHENVV 68 KFYGHRREGN78 IQYLFLEYCS88 GGELFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPENLLL138 DERDNLKISD148 FGLATVFRYN158 NRERLLNKMC 168 GTLPYVAPEL178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY 218 SDWKEKKTYL228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP 268 L
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X8I or .X8I2 or .X8I3 or :3X8I;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:134 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[(2r)-4-(9h-Pyrido[4',3':4,5]pyrrolo[2,3-D]pyrimidin-4-Yl)morpholin-2-Yl]methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2YM6 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [27] |
| PDB Sequence |
EDWDLVQTLG
16 EGAYGEVQLA26 VNRVTEEAVA36 VKIVDMIKKE55 ICINKMLNHE65 NVVKFYGHRR 75 EIQYLFLEYC87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG117 VVYLHGIGIT 127 HRDIKPENLL137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM167 CGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YM6 or .YM62 or .YM63 or :3YM6;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:91 or .A:134 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-[(2s)-4-(7h-Purin-6-Yl)morpholin-2-Yl]methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2WMV | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [9] |
| PDB Sequence |
EDWDLVQTLG
16 EVQLAVNRVT31 EEAVAVKIVD41 MNIKKEICIN59 KMLNHENVVK69 FYGHRREGNI 79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV119 YLHGIGITHR 129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG169 TLPYVAPELL 179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS219 DWKEKKTYLN 229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL269 K |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZYV or .ZYV2 or .ZYV3 or :3ZYV;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Ethyl 4-(2-(Aminomethyl)morpholino)-1h-Pyrazolo[3,4-B]pyridine-5-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2YM3 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [27] |
| PDB Sequence |
DWDLVQTLGE
22 VQLAVNRVTE32 EAVAVKIVDN51 IKKEICINKM61 LNHENVVKFY71 GHRREIQYLF 83 LEYCSGGELF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG123 IGITHRDIKP 133 ENLLLDERDN143 LKISDFGLAT153 VFRYNNRERL163 LNKMCGTLPY173 VAPELLKRRE 183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SCQEYSDWKE223 KKTYLNPWKK 233 IDSAPLALLH243 KILVENPSAR253 ITIPDIKKDR263 WYNKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YM3 or .YM32 or .YM33 or :3YM3;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3-{4-[(2s)-2-(Aminomethyl)morpholin-4-Yl]-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl}phenyl)methanol | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2YM5 | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [27] |
| PDB Sequence |
DWDLVQTLGE
22 VQLAVNRVTE32 EAVAVKIVDM42 NIKKEICINK60 MLNHENVVKF70 YGHRREIQYL 82 FLEYCSGGEL92 FDRIEPDIGM102 PEPDAQRFFH112 QLMAGVVYLH122 GIGITHRDIK 132 PENLLLDERD142 NLKISDFGLA152 TVFRYNNRER162 LLNKMCGTLP172 YVAPELLKRR 182 EFHAEPVDVW192 SCGIVLTAML202 AGELPWDQPS212 DSCQEYSDWK222 EKKTYLNPWK 232 KIDSAPLALL242 HKILVENPSA252 RITIPDIKKD262 RWYNKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YM5 or .YM52 or .YM53 or :3YM5;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (R)-5-(8-Chloroisoquinolin-3-Ylamino)-3-(1-(Dimethylamino)propan-2-Yloxy)pyrazine-2-Carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2YM8 | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [27] |
| PDB Sequence |
DWDLVQTLGE
22 VQLAVNRVTE32 EAVAVKIVNI52 KKEICINKML62 NHENVVKFYG72 HRREIQYLFL 84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL114 MAGVVYLHGI124 GITHRDIKPE 134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL164 NKMCGTLPYV174 APELLKRREF 184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS214 CQEYSDWKEK224 KTYLNPWKKI 234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW264 YNKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YM8 or .YM82 or .YM83 or :3YM8;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 6-(1h-Pyrazol-3-Yl)-3-(1h-Pyrazol-4-Yl)imidazo[1,2-A]pyrazine | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2XEZ | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [29] |
| PDB Sequence |
EDWDLVQTLG
16 EVQLAVNRVT31 EEAVAVKIVD41 MNIKKEICIN59 KMLNHENVVK69 FYGHRREIQY 81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL121 HGIGITHRDI 131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE161 RLLNKMCGTL171 PYVAPELLKR 181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW221 KEKKTYLNPW 231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XEZ or .XEZ2 or .XEZ3 or :3XEZ;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ethyl 4-[(2r)-2-(Aminomethyl)morpholin-4-Yl]-3-(3-Cyanophenyl)-1h-Pyrazolo[3,4-B]pyridine-5-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2YM4 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [27] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVNIK53 KEICINKMLN63 HENVVKFYGH 73 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV119 YLHGIGITHR 129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG169 TLPYVAPELL 179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS219 DWKEKKTYLN 229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL269 K |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YM or .4YM2 or .4YM3 or :34YM;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU15
2.959
GLY16
3.191
GLU17
4.435
VAL23
3.880
ALA36
3.690
LYS38
3.033
GLU55
2.866
VAL68
4.262
LEU84
3.925
GLU85
2.779
TYR86
3.666
|
|||||
| Ligand Name: 3-phenyl-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2XF0 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [29] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEVQLAVN28 RVTEEAVAVK38 IVDNIKKEIC57 INKMLNHENV67 VKFYGHRREI 79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV119 YLHGIGITHR 129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG169 TLPYVAPELL 179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS219 DWKEKKTYLN 229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL269 K |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4UB or .4UB2 or .4UB3 or :34UB;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-[(2s)-4-(5-Bromo-1h-Pyrazolo[3,4-B]pyridin-4-Yl)morpholin-2-Yl]methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2WMW | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [9] |
| PDB Sequence |
EDWDLVQTLG
16 VQLAVNRVTE32 EAVAVKIVDM42 NIKKEICINK60 MLNHENVVKF70 YGHRREIQYL 82 FLEYCSGGEL92 FDRIEPDIGM102 PEPDAQRFFH112 QLMAGVVYLH122 GIGITHRDIK 132 PENLLLDERD142 NLKISDFGLA152 TVFRYNNRER162 LLNKMCGTLP172 YVAPELLKRR 182 EFHAEPVDVW192 SCGIVLTAML202 AGELPWDQPS212 DSCQEYSDWK222 EKKTYLNPWK 232 KIDSAPLALL242 HKILVENPSA252 RITIPDIKKD262 RWYNKPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZYW or .ZYW2 or .ZYW3 or :3ZYW;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:134 or .A:137 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2WMR | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [9] |
| PDB Sequence |
EDWDLVQTLG
16 EGAYGEVQLA26 VNRVTEEAVA36 VKIVDMNIKK54 EICINKMLNH64 ENVVKFYGHR 74 REIQYLFLEY86 CSGGELFDRI96 EPDIGMPEPD106 AQRFFHQLMA116 GVVYLHGIGI 126 THRDIKPENL136 LLDERDNLKI146 SDFGLATVFR156 YNNRERLLNK166 MCGTLPYVAP 176 ELLKRREFHA186 EPVDVWSCGI196 VLTAMLAGEL206 PWDQPSDSCQ216 EYSDWKEKKT 226 YLNPWKKIDS236 APLALLHKIL246 VENPSARITI256 PDIKKDRWYN266 KPLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZYR or .ZYR2 or .ZYR3 or :3ZYR;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(2s)-4-(5-Phenyl-1h-Pyrazolo[3,4-B]pyridin-4-Yl)morpholin-2-Yl]methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2WMX | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [9] |
| PDB Sequence |
EDWDLVQTLG
16 EVQLAVNRVT31 EEAVAVKIVD41 MNIKKEICIN59 KMLNHENVVK69 FYGHRREIQY 81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL121 HGIGITHRDI 131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE161 RLLNKMCGTL171 PYVAPELLKR 181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW221 KEKKTYLNPW 231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZY6 or .ZY62 or .ZY63 or :3ZY6;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:134 or .A:137 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(4-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2WMQ | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [9] |
| PDB Sequence |
EDWDLVQTLG
16 EGAYGEVQLA26 VNRVTEEAVA36 VKIVDNIKKE55 ICINKMLNHE65 NVVKFYGHLF 83 LEYCSGGELF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG123 IGITHRDIKP 133 ENLLLDERDN143 LKISDFGLAT153 VFRYNNRERL163 LNKMCGTLPY173 VAPELLKRRE 183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SCQEYSDWKE223 KKTYLNPWKK 233 IDSAPLALLH243 KILVENPSAR253 ITIPDIKKDR263 WYNKPL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZYQ or .ZYQ2 or .ZYQ3 or :3ZYQ;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(Methylsulfanyl)-5-(Thiophen-2-Ylmethyl)-1h-Imidazol-4-Ol | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2WMT | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [9] |
| PDB Sequence |
DWDLVQTLGE
22 VQLAVNRVTE32 EAVAVKIVDM42 NIKKEICINK60 MLNHENVVKF70 YGHRREIQYL 82 FLEYCSGGEL92 FDRIEPDIGM102 PEPDAQRFFH112 QLMAGVVYLH122 GIGITHRDIK 132 PENLLLDERD142 NLKISDFGLA152 TVFRYNNRER162 LLNKMCGTLP172 YVAPELLKRR 182 EFHAEPVDVW192 SCGIVLTAML202 AGELPWDQPS212 DSCQEYSDWK222 EKKTYLNPWK 232 KIDSAPLALL242 HKILVENPSA252 RITIPDIKKD262 RWYNKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZYT or .ZYT2 or .ZYT3 or :3ZYT;style chemicals stick;color identity;select .A:15 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(1H-indol-3-yl)-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2XEY | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [29] |
| PDB Sequence |
VEDWDLVQTL
15 GGEVQLAVNR29 VTEEAVAVKI39 VDENIKKEIC57 INKMLNHENV67 VKFYGHRREG 77 NIQYLFLEYC87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG117 VVYLHGIGIT 127 HRDIKPENLL137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM167 CGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YVQ or .YVQ2 or .YVQ3 or :3YVQ;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [4-Amino-2-(Tert-Butylamino)-1,3-Thiazol-5-Yl](Phenyl)methanone | Ligand Info | |||||
| Structure Description | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | PDB:2WMS | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [9] |
| PDB Sequence |
EDWDLVQTLG
16 EVQLAVNRVT31 EEAVAVKINI52 KKEICINKML62 NHENVVKFYG72 HRQYLFLEYC 87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG117 VVYLHGIGIT127 HRDIKPENLL 137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM167 CGTLPYVAPE177 LLKRREFHAE 187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY227 LNPWKKIDSA 237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PLK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZYS or .ZYS2 or .ZYS3 or :3ZYS;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[2-(2,4-Dihydroindeno[1,2-C]pyrazol-3-Yl)ethyl]-2-Methoxyphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTM | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [30] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEVQLAV27 NRVTEEAVAV37 KIVNIKKEIC57 INKMLNHENV67 VKFYGHRREG 77 NIQYLFLEYC87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG117 VVYLHGIGIT 127 HRDIKPENLL137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM167 CGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PLKKGAKRPR 277 VTS
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1HK or .1HK2 or .1HK3 or :31HK;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:59 or .A:62 or .A:67 or .A:68 or .A:69 or .A:70 or .A:82 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:137 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU15
3.315
GLY16
4.288
VAL23
3.134
ALA36
3.341
LYS38
3.189
GLU55
2.525
ASN59
2.517
LEU62
4.370
VAL67
4.529
VAL68
2.875
LYS69
3.942
PHE70
4.765
LEU82
4.922
|
|||||
| Ligand Name: 1-(5-Cyanopyrazin-2-Yl)-3-(5-Phenyl-1h-Pyrazol-3-Yl)urea | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTC | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [31] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGGEVQL25 AVNRVTEEAV35 AVKIVDMNIK53 KEICINKMLN63 HENVVKFYGH 73 RREGNIQYLF83 LEYCSGGELF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG 123 IGITHRDIKP133 ENLLLDERDN143 LKISDFGLAT153 VFRYNNRERL163 LNKMGTLPYV 174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS214 CQEYSDWKEK 224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW264 YNKPLKKGAK 274 RPRVTS
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H6K or .H6K2 or .H6K3 or :3H6K;style chemicals stick;color identity;select .A:15 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-{7-Ethyl-6-[(3s)-Tetrahydrofuran-3-Yloxy]-2,4-Dihydroindeno[1,2-C]pyrazol-3-Yl}pyridine-2-Carbonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTQ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [32] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGGEVQ24 LAVNRVTEEA34 VAVKIVIKKE55 ICINKMLNHE65 NVVKFYGHRR 75 EGNIQYLFLE85 YCSGGELFDR95 IEPDIGMPEP105 DAQRFFHQLM115 AGVVYLHGIG 125 ITHRDIKPEN135 LLLDERDNLK145 ISDFGLATVF155 RYNNRERLLN165 KMGTLPYVAP 176 ELLKRREFHA186 EPVDVWSCGI196 VLTAMLAGEL206 PWDQPSDSCQ216 EYSDWKEKKT 226 YLNPWKKIDS236 APLALLHKIL246 VENPSARITI256 PDIKKDRWYN266 KPLK |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4HK or .4HK2 or .4HK3 or :34HK;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4'-{6-Methoxy-7-[2-(Piperidin-1-Yl)ethoxy]-1,2-Dihydroindeno[1,2-C]pyrazol-3-Yl}biphenyl-4-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTN | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [33] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEVQLAV27 NRVTEEAVAV37 KIVNIKKEIC57 INKMLNHENV67 VKFYGHRREG 77 NIQYLFLEYC87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG117 VVYLHGIGIT 127 HRDIKPENLL137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM167 GTLPYVAPEL 178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY218 SDWKEKKTYL 228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP268 LKK |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2HK or .2HK2 or .2HK3 or :32HK;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:23 or .A:25 or .A:36 or .A:38 or .A:55 or .A:59 or .A:68 or .A:82 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148 or .A:149 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN13
2.704
THR14
4.579
LEU15
2.639
GLY16
4.683
VAL23
3.457
LEU25
4.972
ALA36
3.397
LYS38
3.373
GLU55
1.824
ASN59
2.578
VAL68
2.806
LEU82
4.855
LEU84
3.097
|
|||||
| Ligand Name: 3-(3-Methoxy-4-Nitrophenyl)-6-[2-(Morpholin-4-Yl)ethoxy]-5,10-Dihydro-11h-Dibenzo[b,E][1,4]diazepin-11-One | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4GH2 | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [34] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVNI52 KKEICINKML62 NHENVVKFYG 72 HRREGNIQYL82 FLEYCSGGEL92 FDRIEPDIGM102 PEPDAQRFFH112 QLMAGVVYLH 122 GIGITHRDIK132 PENLLLDERD142 NLKISDFGLA152 TVFRYNNRER162 LLNKMGTLPY 173 VAPELLKRRE183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SQEYSDWKEK 224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW264 YNKPLKKGAK 274 RPRVTS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HK0 or .HK02 or .HK03 or :3HK0;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:17 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:138 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR14
4.954
LEU15
2.617
GLY16
3.643
GLU17
4.828
TYR20
2.864
VAL23
3.196
ALA36
2.845
LYS38
2.838
GLU55
2.743
LEU84
3.068
GLU85
3.938
TYR86
2.871
|
|||||
| Ligand Name: 4-[6-(1h-Imidazol-1-Ylmethyl)-7-Methoxy-2,4-Dihydroindeno[1,2-C]pyrazol-3-Yl]benzonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FSU | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [35] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAAGEV23 QLAVNRVTEE33 AVAVKIVDEN51 IKKEICINKM61 LNHENVVKFY 71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE161 RLLNKMCGTL 171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW 221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLKK 271
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HK5 or .HK52 or .HK53 or :3HK5;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN13
2.676
THR14
3.405
LEU15
2.502
GLY16
4.109
VAL23
3.640
ALA36
2.992
LYS38
3.398
GLU55
3.752
VAL68
3.370
LEU84
3.115
GLU85
1.972
|
|||||
| Ligand Name: 4-{7-Methoxy-6-[3-(Morpholin-4-Yl)propoxy]-1,4-Dihydroindeno[1,2-C]pyrazol-3-Yl}benzonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTO | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [36] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGGEVQLA26 VNRVTEEAVA36 VKIVENIKKE55 ICINKMLNHE65 NVVKFYGHRI 79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV119 YLHGIGITHR 129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG169 TLPYVAPELL 179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS219 DWKEKKTYLN 229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL269 KK |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3HK or .3HK2 or .3HK3 or :33HK;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl [11-Oxo-3-(Pyridin-4-Ylamino)-10,11-Dihydro-5h-Dibenzo[b,E][1,4]diazepin-8-Yl]acetate | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTU | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [37] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 NIKKEICINK60 MLNHENVVKF 70 YGHRREGNIQ80 YLFLEYCSGG90 ELFDRIEPDI100 GMPEPDAQRF110 FHQLMAGVVY 120 LHGIGITHRD130 IKPENLLLDE140 RDNLKISDFG150 LATVFRYNNR160 ERLLNKMCGT 170 LPYVAPELLK180 RREFHAEPVD190 VWSCGIVLTA200 MLAGELPWDQ210 PSDSCQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270 KGAKRPRVTS280
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7HK or .7HK2 or .7HK3 or :37HK;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:20 or .A:23 or .A:25 or .A:36 or .A:38 or .A:55 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:137 or .A:138 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN13
2.699
THR14
3.926
LEU15
3.179
GLY16
4.328
TYR20
2.756
VAL23
2.986
LEU25
3.571
ALA36
3.019
LYS38
2.826
GLU55
4.426
LEU84
3.702
GLU85
4.100
|
|||||
| Ligand Name: 1-(5-Cyanopyrazin-2-Yl)-3-Isoquinolin-3-Ylurea | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FT9 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [38] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGGEV23 QLAVNRVTEE33 AVAVKIVDME50 NIKKEICINK60 MLNHENVVKF 70 YGHRREGNIQ80 YLFLEYCSGG90 ELFDRIEPDI100 GMPEPDAQRF110 FHQLMAGVVY 120 LHGIGITHRD130 IKPENLLLDE140 RDNLKISDFG150 LATVFRYNNR160 ERLLNKMCGT 170 LPYVAPELLK180 RREFHAEPVD190 VWSCGIVLTA200 MLAGELPWDQ210 PSDSCQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270 KGAKRPRVTS280
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H4K or .H4K2 or .H4K3 or :3H4K;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-{5-Bromo-2-[(3r)-3-Hydroxypiperidin-1-Yl]phenyl}-3-(5-Cyanopyrazin-2-Yl)urea | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FT7 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [39] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 NIKKEICINK60 MLNHENVVKF 70 YGHRREGNIQ80 YLFLEYCSGG90 ELFDRIEPDI100 GMPEPDAQRF110 FHQLMAGVVY 120 LHGIGITHRD130 IKPENLLLDE140 RDNLKISDFG150 LATVFRYNNR160 ERLLNKMCGT 170 LPYVAPELLK180 RREFHAEPVD190 VWSCGIVLTA200 MLAGELPWDQ210 PSDSCQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270 KGAKRPRVTS280
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H3K or .H3K2 or .H3K3 or :3H3K;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU15
2.851
GLY16
2.987
GLU17
4.366
TYR20
2.974
VAL23
2.929
ALA36
3.215
LYS38
3.057
GLU55
4.001
VAL68
2.834
LEU84
3.360
GLU85
1.923
TYR86
3.310
|
|||||
| Ligand Name: Methyl 5-(6-{[(Cis-4-Hydroxycyclohexyl)amino]methyl}-2,4-Dihydroindeno[1,2-C]pyrazol-3-Yl)furan-2-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTI | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [40] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 ENIKKEICIN59 KMLNHENVVK 69 FYGHRREGNI79 QYLFLEYCSG89 GELFDRIEPD99 IGMPEPDAQR109 FFHQLMAGVV 119 YLHGIGITHR129 DIKPENLLLD139 ERDNLKISDF149 GLATVFRYNN159 RERLLNKMCG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSCQEYS 219 DWKEKKTYLN229 PWKKIDSAPL239 ALLHKILVEN249 PSARITIPDI259 KKDRWYNKPL 269 KKGAKRPRVT279
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H7K or .H7K2 or .H7K3 or :3H7K;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Trans-4-({[3-(Furan-3-Yl)-2,4-Dihydroindeno[1,2-C]pyrazol-6-Yl]methyl}amino)cyclohexanol | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTJ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [41] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVIK53 KEICINKMLN63 HENVVKFYGH 73 RREGNIQYLF83 LEYCSGGELF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG 123 IGITHRDIKP133 ENLLLDERDN143 LKISDFGLAT153 VFRYNNRERL163 LNKMCGTLPY 173 VAPELLKRRE183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SCQEYSDWKE 223 KKTYLNPWKK233 IDSAPLALLH243 KILVENPSAR253 ITIPDIKKDR263 WYNKPLKKGA 273 KRPRVT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H8K or .H8K2 or .H8K3 or :3H8K;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[3-(3-Methoxy-4-Nitrophenyl)-11-Oxo-10,11-Dihydro-5h-Dibenzo[b,E][1,4]diazepin-8-Yl]-N,N-Dimethylacetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTR | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [42] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEYGEVQ24 LAVNRVTEEA34 VAVKIVENIK53 KEICINKMLN63 HENVVKFYGH 73 RREGNIQYLF83 LEYCSGGELF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG 123 IGITHRDIKP133 ENLLLDERDN143 LKISDFGLAT153 VFRYNNRERL163 LNKMCGTLPY 173 VAPELLKRRE183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SCQEYSDWKE 223 KKTYLNPWKK233 IDSAPLALLH243 KILVENPSAR253 ITIPDIKKDR263 WYNKPLKK |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5HK or .5HK2 or .5HK3 or :35HK;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:20 or .A:23 or .A:25 or .A:36 or .A:38 or .A:55 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN13
2.756
THR14
4.111
LEU15
2.921
GLY16
3.730
GLU17
4.877
TYR20
2.826
VAL23
3.151
LEU25
4.588
ALA36
2.924
LYS38
2.704
GLU55
2.821
LEU84
3.106
|
|||||
| Ligand Name: (3-Chloro-11-Oxo-10,11-Dihydro-5h-Dibenzo[b,E][1,4]diazepin-8-Yl)acetic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FSZ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [43] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGGEVQ24 LAVNRVTEEA34 VAVKIVDMKE50 NIKKEIINKM61 LNHENVVKFY 71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE161 RLLNKMGTLP 172 YVAPELLKRR182 EFHAEPVDVW192 SCGIVLTAML202 AGELPWDQPS212 DSCQEYSDWK 222 EKKTYLNPWK232 KIDSAPLALL242 HKILVENPSA252 RITIPDIKKD262 RWYNKPLKKG 272 AKRPRVTS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HK8 or .HK82 or .HK83 or :3HK8;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:17 or .A:23 or .A:25 or .A:36 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FSY | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [44] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGGEVQ24 LAVNRVTEEA34 VAVKIVPENI52 KKEIINKMLN63 HENVVKFYGH 73 RREGNIQYLF83 LEYCSGGELF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG 123 IGITHRDIKP133 ENLLLDERDN143 LKISDFGLAT153 VFRYNNRERL163 LNKMCGTLPY 173 VAPELLKRRE183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SCQEYSDWKE 223 KKTYLNPWKK233 IDSAPLALLH243 KILVENPSAR253 ITIPDIKKDR263 WYNKPLKKGA 273 KRPRVTS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HK7 or .HK72 or .HK73 or :3HK7;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:38 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FT0 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [45] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDE50 NIKKEICINK60 MLNHENVVKF 70 YGHRREGNIQ80 YLFLEYCSGG90 ELFDRIEPDI100 GMPEPDAQRF110 FHQLMAGVVY 120 LHGIGITHRD130 IKPENLLLDE140 RDNLKISDFG150 LATVFRYNNR160 ERLLNKMCGT 170 LPYVAPELLK180 RREFHAEPVD190 VWSCGIVLTA200 MLAGELPWDQ210 PSDSCQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270 KPRVTS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HK9 or .HK92 or .HK93 or :3HK9;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:23 or .A:36 or .A:38 or .A:55 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(4'-Hydroxybiphenyl-4-Yl)-2,4-Dihydroindeno[1,2-C]pyrazol-6-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTK | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [46] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEVQLAV27 NRVTEEAVAV37 KIVNIKKEIC57 INKMLNHENV67 VKFYGHRREG 77 NIQYLFLEYC87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG117 VVYLHGIGIT 127 HRDIKPENLL137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM167 CGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PLKKGAKRPR 277 VTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H9K or .H9K2 or .H9K3 or :3H9K;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:59 or .A:68 or .A:82 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU15
2.898
GLY16
3.706
VAL23
3.521
ALA36
3.347
LYS38
3.162
GLU55
2.420
ASN59
2.271
VAL68
2.829
LEU82
4.756
LEU84
3.065
GLU85
2.435
TYR86
3.141
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| Ligand Name: 4-(6,7-Dimethoxy-2,4-Dihydroindeno[1,2-C]pyrazol-3-Yl)phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FSM | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [47] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGEVQL25 AVNRVTEEAV35 AVKIVNIKKE55 ICINKMLNHE65 NVVKFYGHRR 75 EGNIQYLFLE85 YCSGGELFDR95 IEPDIGMPEP105 DAQRFFHQLM115 AGVVYLHGIG 125 ITHRDIKPEN135 LLLDERDNLK145 ISDFGLATVF155 RYNNRERLLN165 KMCGTLPYVA 175 PELLKRREFH185 AEPVDVWSCG195 IVLTAMLAGE205 LPWDQPSDSC215 QEYSDWKEKK 225 TYLNPWKKID235 SAPLALLHKI245 LVENPSARIT255 IPDIKKDRWY265 NKPLKKGAKR 275 PRVTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HK1 or .HK12 or .HK13 or :3HK1;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-Chloro-5,10-Dihydro-11h-Dibenzo[b,E][1,4]diazepin-11-One | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FSW | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [48] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGGEVQ24 LAVNRVTEEA34 VAVKIVNIKK54 EICINKMLNH64 ENVVKFYGHR 74 REGNIQYLFL84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL114 MAGVVYLHGI 124 GITHRDIKPE134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL164 NKMGTLPYVA 175 PELLKRREFH185 AEPVDVWSCG195 IVLTAMLAGE205 LPWDQPSDSC215 QEYSDWKEKK 225 TYLNPWKKID235 SAPLALLHKI245 LVENPSARIT255 IPDIKKDRWY265 NKPLKKGAKR 275 PRVTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HK6 or .HK62 or .HK63 or :3HK6;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl [3-(1-Methyl-1h-Imidazol-5-Yl)-11-Oxo-10,11-Dihydro-5h-Dibenzo[b,E][1,4]diazepin-8-Yl]acetate | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTT | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [49] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGEVQL25 AVNRVTEEAV35 AVKIVDNIKK54 EICINKMLNH64 ENVVKFYGHR 74 REGNIQYLFL84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL114 MAGVVYLHGI 124 GITHRDIKPE134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL164 NKMCGTLPYV 174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS214 CQEYSDWKEK 224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW264 YNKPLKKGAK 274 RPRVTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HK or .6HK2 or .6HK3 or :36HK;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-{5-Chloro-2-[(3r)-Pyrrolidin-3-Yloxy]phenyl}-3-(5-Cyanopyrazin-2-Yl)urea | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FT5 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [50] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEVQLAV27 NRVTEEAVAV37 KIVDMNIKKE55 ICINKMLNHE65 NVVKFYGHRR 75 EGNIQYLFLE85 YCSGGELFDR95 IEPDIGMPEP105 DAQRFFHQLM115 AGVVYLHGIG 125 ITHRDIKPEN135 LLLDERDNLK145 ISDFGLATVF155 RYNNRERLLN165 KMCGTLPYVA 175 PELLKRREFH185 AEPVDVWSCG195 IVLTAMLAGE205 LPWDQPSDSC215 QEYSDWKEKK 225 TYLNPWKKID235 SAPLALLHKI245 LVENPSARIT255 IPDIKKDRWY265 NKPLKKGAKR 275 PRVTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H2K or .H2K2 or .H2K3 or :3H2K;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4'-(6,7-Dimethoxyindeno[1,2-C]pyrazol-3-Yl)biphenyl-4-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FSQ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [51] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGGEVQLA26 VNRVTEEAVA36 VKIVIKKEIC57 INKMLNHENV67 VKFYGHRREG 77 NIQYLFLEYC87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG117 VVYLHGIGIT 127 HRDIKPENLL137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM167 CGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PLKKGAKRPR 277 VTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HK3 or .HK32 or .HK33 or :3HK3;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:59 or .A:68 or .A:82 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148 or .A:149 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU15
2.522
GLY16
4.761
VAL23
3.790
ALA36
3.543
LYS38
3.619
GLU55
2.627
ASN59
2.669
VAL68
3.435
LEU82
4.537
LEU84
3.665
GLU85
3.043
TYR86
2.835
|
|||||
| Ligand Name: 6-{[(5-Cyanopyrazin-2-Yl)carbamoyl]amino}naphthalene-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTA | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [52] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGEVQL25 AVNRVTEEAV35 AVKIVNIKKE55 ICINKMLNHE65 NVVKFYGHRR 75 EGNIQYLFLE85 YCSGGELFDR95 IEPDIGMPEP105 DAQRFFHQLM115 AGVVYLHGIG 125 ITHRDIKPEN135 LLLDERDNLK145 ISDFGLATVF155 RYNNRERLLN165 KMGTLPYVAP 176 ELLKRREFHA186 EPVDVWSCGI196 VLTAMLAGEL206 PWDQPSDSCQ216 EYSDWKEKKT 226 YLNPWKKIDS236 APLALLHKIL246 VENPSARITI256 PDIKKDRWYN266 KPLKKGAKRP 276 RVTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H5K or .H5K2 or .H5K3 or :3H5K;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(5-Chloro-2,4-Dimethoxyphenyl)-3-Pyrazin-2-Ylurea | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FT3 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [53] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MENIKKEICI58 NKMLNHENVV 68 KFYGHRREGN78 IQYLFLEYCS88 GGELFDRIEP98 DIGMPEPDAQ108 RFFHQLMAGV 118 VYLHGIGITH128 RDIKPENLLL138 DERDNLKISD148 FGLATVFRYN158 NRERLLNKMG 169 TLPYVAPELL179 KRREFHAEPV189 DVWSCGIVLT199 AMLAGELPWD209 QPSDSQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270 KGAKRPRVTS280
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H1K or .H1K2 or .H1K3 or :3H1K;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:134 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4'-[7-(Hydroxymethyl)-2,4-Dihydroindeno[1,2-C]pyrazol-3-Yl]biphenyl-4-Ol | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FTL | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [54] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEVQLAV27 NRVTEEAVAV37 KIVNIKKEIC57 INKMLNHENV67 VKFYGHRREG 77 NIQYLFLEYC87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG117 VVYLHGIGIT 127 HRDIKPENLL137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM167 CGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PLKKGAKRPR 277 VTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H0K or .H0K2 or .H0K3 or :3H0K;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:59 or .A:68 or .A:82 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148 or .A:149 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN13
4.474
LEU15
2.920
GLY16
4.088
VAL23
3.370
ALA36
3.250
LYS38
2.676
GLU55
1.725
ASN59
2.973
VAL68
2.748
LEU82
4.698
LEU84
3.069
GLU85
2.331
|
|||||
| Ligand Name: 6,7-Dimethoxy-3-[4-(1h-Tetrazol-5-Yl)phenyl]-1,4-Dihydroindeno[1,2-C]pyrazole | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FSR | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [55] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGGEVQ24 LAVNRVTEEA34 VAVKIVDMKN51 IKKEICINKM61 LNHENVVKFY 71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE161 RLLNKMCGTL 171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW 221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLKK 271 GAKRPRVTS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HKC or .HKC2 or .HKC3 or :3HKC;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Methyl-8-(1h-Pyrrol-2-Yl)[1,2,4]triazolo[4,3-A]quinolin-1(2h)-One | Ligand Info | |||||
| Structure Description | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | PDB:2YEX | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [56] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YEX or .YEX2 or .YEX3 or :3YEX;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide | Ligand Info | |||||
| Structure Description | CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | PDB:6FC8 | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [57] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D4Q or .D4Q2 or .D4Q3 or :3D4Q;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 5-(Hydroxymethyl)-8-(1h-Pyrrol-2-Yl)-2h-[1,2,4]triazolo[4,3-A]quinolin-1-One | Ligand Info | |||||
| Structure Description | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | PDB:2YER | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [56] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TQ1 or .TQ12 or .TQ13 or :3TQ1;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Chk1-IN-2 | Ligand Info | |||||
| Structure Description | CHK1 KINASE IN COMPLEX WITH COMPOUND 44 | PDB:6FCF | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [57] |
| PDB Sequence |
WDLVQTLGEG
18 AYGEVQLAVN28 RVTEEAVAVK38 IVDMNIKKEI56 INKMLNHENV67 VKFYGHRREG 77 NIQYLFLEYC87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG117 VVYLHGIGIT 127 HRDIKPENLL137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM167 GTLPYVAPEL 178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY218 SDWKEKKTYL 228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP268 L |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D58 or .D582 or .D583 or :3D58;style chemicals stick;color identity;select .A:15 or .A:16 or .A:20 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Thiocysteine | Ligand Info | |||||
| Structure Description | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | PDB:2YDJ | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [3] |
| PDB Sequence |
DWDLVQTLGE
17 GAYGEVQLAV27 NRVTEEAVAV37 KIVDMNIKKE55 IINKMLNHEN66 VVKFYGHRRE 76 GNIQYLFLEY86 CSGGELFDRI96 EPDIGMPEPD106 AQRFFHQLMA116 GVVYLHGIGI 126 THRDIKPENL136 LLDERDNLKI146 SDFGLATVFR156 YNNRERLLNK166 MGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSS or .CSS2 or .CSS3 or :3CSS;style chemicals stick;color identity;select .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:58 or .A:59 or .A:60 or .A:61 or .A:129 or .A:151 or .A:166 or .A:167 or .A:169 or .A:170 or .A:174 or .A:178; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(Carbamoylamino)-5-Phenyl-N-[(3s)-Piperidin-3-Yl]thiophene-3-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | PDB:2YDK | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KRENIKKEIC57 INKMLNHENV 67 VKFYGHRREG77 NIQYLFLEYC87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG 117 VVYLHGIGIT127 HRDIKPENLL137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM 167 CGTLPYVAPE177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE 217 YSDWKEKKTY227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK 267 PLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YDK or .YDK2 or .YDK3 or :3YDK;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide | Ligand Info | |||||
| Structure Description | CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | PDB:6FCK | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [57] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D4Z or .D4Z2 or .D4Z3 or :3D4Z;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Methyl-8-pyridin-4-yl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one | Ligand Info | |||||
| Structure Description | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | PDB:2X8E | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [28] |
| PDB Sequence |
WDLVQTLGEG
18 AYGEVQLAVN28 RVTEEAVAVK38 IVDMKRCPEN51 IKKEICINKM61 LNHENVVKFY 71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE161 RLLNKMCGTL 171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW 221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X8E or .X8E2 or .X8E3 or :3X8E;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:137 or .A:147; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(4-Chlorophenyl)-4-[(3s)-Piperidin-3-Ylamino]thieno[2,3-D]pyridazine-7-Carboxamide | Ligand Info | |||||
| Structure Description | X-ray crystal structure of compound 70 bound to human CHK1 kinase domain | PDB:3PA3 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [58] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVDMN51 IKKEICINKM61 LNHENVVKFY 71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE161 RLLNKMCGTL 171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW 221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLKK 271 G
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C70 or .C702 or .C703 or :3C70;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[(1r,3s)-3-Aminocyclohexyl]-6-Bromo-3-(1-Methyl-1h-Pyrazol-4-Yl)pyrazolo[1,5-A]pyrimidin-7-Amine | Ligand Info | |||||
| Structure Description | X-ray crystal structure of compound 22k bound to human Chk1 kinase domain | PDB:3OT3 | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | No | [59] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAGEVQ24 LAVNRVTEEA34 VAVKIVDMEN51 IKKEICINKM61 LNHENVVKFY 71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE161 RLLNKMCGTL 171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW 221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLKK 271 G
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .22K or .22K2 or .22K3 or :322K;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(4-Chlorophenyl)-4-[(3s)-Piperidin-3-Ylamino]thieno[3,2-C]pyridine-7-Carboxamide | Ligand Info | |||||
| Structure Description | X-ray crystal structure of compound 2a bound to human CHK1 kinase domain | PDB:3PA4 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [58] |
| PDB Sequence |
VEDWDLVQTL
15 GEGAYGEVQL25 AVNRVTEEAV35 AVKIVDMNIK53 KEICINKMLN63 HENVVKFYGH 73 RREGNIQYLF83 LEYCSGGELF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG 123 IGITHRDIKP133 ENLLLDERDN143 LKISDFGLAT153 VFRYNNRERL163 LNKMCGTLPY 173 VAPELLKRRE183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SCQEYSDWKE 223 KKTYLNPWKK233 IDSAPLALLH243 KILVENPSAR253 ITIPDIKKDR263 WYNKPLKKG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C72 or .C722 or .C723 or :3C72;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(3-Methylisothiazol-5-Yl)-3-(1-Methyl-1h-Pyrazol-4-Yl)-5-[(3r)-Piperidin-3-Yl]pyrazolo[1,5-A]pyrimidin-7-Amine | Ligand Info | |||||
| Structure Description | X-ray crystal structure of compound 17r bound to human Chk1 kinase domain | PDB:3OT8 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [60] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGGEVQL25 AVNRVTEEAV35 AVKIVDMNIK53 KEICINKMLN63 HENVVKFYGH 73 RRQYLFLEYC87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG117 VVYLHGIGIT 127 HRDIKPENLL137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM167 CGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PLKKG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MI5 or .MI52 or .MI53 or :3MI5;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU15
3.782
GLY16
3.826
GLU17
3.770
GLY18
3.895
VAL23
4.146
ALA36
3.378
LYS38
4.063
GLU55
4.943
VAL68
3.623
LEU84
3.561
GLU85
3.336
|
|||||
| Ligand Name: 2-(Carbamoylamino)-5-(4-Chlorophenyl)-N-[(3s)-Piperidin-3-Yl]thiophene-3-Carboxamide | Ligand Info | |||||
| Structure Description | X-ray crystal structure of compound 1 bound to human CHK1 kinase domain | PDB:3PA5 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [58] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAGEV23 QLAVNRVTEE33 AVAVKIVDMN51 IKKEICINKM61 LNHENVVKFY 71 GHRIQYLFLE85 YCSGGELFDR95 IEPDIGMPEP105 DAQRFFHQLM115 AGVVYLHGIG 125 ITHRDIKPEN135 LLLDERDNLK145 ISDFGLATVF155 RYNNRERLLN165 KMCGTLPYVA 175 PELLKRREFH185 AEPVDVWSCG195 IVLTAMLAGE205 LPWDQPSDSC215 QEYSDWKEKK 225 TYLNPWKKID235 SAPLALLHKI245 LVENPSARIT255 IPDIKKDRWY265 NKPLKKG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C73 or .C732 or .C733 or :3C73;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{5-[4-(4-Methylpiperazin-1-YL)phenyl]-1H-pyrrolo[2,3-B]pyridin-3-YL}nicotinamide | Ligand Info | |||||
| Structure Description | Co-crystal structure of Checkpoint Kinase Chk1 with a pyrrolo-pyridine inhibitor | PDB:1ZYS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [61] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KRAVDCPENI52 KKEICINAML 62 NHENVVKFYG72 HRREGNIQYL82 FLEYCSGGEL92 FDRIEPDIGM102 PEPDAQRFFH 112 QLMAGVVYLH122 GIGITHRDIK132 PENLLLDERD142 NLKISDFGLA152 TVFRYNNRER 162 LLNKMCGTLP172 YVAPELLKRR182 EFHAEPVDVW192 SCGIVLTAML202 AGELPWDQPS 212 DSCQEYSDWK222 EKKTYLNPWK232 KIDSAPLALL242 HKILVENPSA252 RITIPDIKKD 262 RWYNKPLKKG272 A
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .199 or .1992 or .1993 or :3199;style chemicals stick;color identity;select .A:15 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(2,3-Dihydro-1-Benzofuran-5-Yl)-N-[2-(Piperazin-1-Yl)phenyl]-1,3-Thiazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | X-ray crystal structure of compound 1 bound to human CHK1 kinase domain | PDB:3U9N | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [62] |
| PDB Sequence |
EDWDLVQTLG
16 EGAYGEVQLA26 VNRVTEEAVA36 VKIVDENIKK54 EICINKMLNH64 ENVVKFYGHR 74 REGNIQYLFL84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL114 MAGVVYLHGI 124 GITHRDIKPE134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL164 NKMCGTLPYV 174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS214 CQEYSDWKEK 224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW264 YNKPLKKG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .09H or .09H2 or .09H3 or :309H;style chemicals stick;color identity;select .A:15 or .A:16 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(4-Chlorophenyl)-8-[(3s)-Piperidin-3-Ylamino]imidazo[1,2-C]pyrimidine-5-Carboxamide | Ligand Info | |||||
| Structure Description | X-RAY Crystal structure of compound 22a (R)-2-(4-chlorophenyl)-8-(piperidin-3-ylamino)imidazo[1,2-c]pyrimidine-5-carboxamide bound to human chk1 kinase domain | PDB:4JIK | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [63] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAGEVQ24 LAVNRVTEEA34 VAVKIVNIKK54 EICINKMLNH64 ENVVKFYGHR 74 REIQYLFLEY86 CSGGELFDRI96 EPDIGMPEPD106 AQRFFHQLMA116 GVVYLHGIGI 126 THRDIKPENL136 LLDERDNLKI146 SDFGLATVFR156 YNNRERLLNK166 MCGTLPYVAP 176 ELLKRREFHA186 EPVDVWSCGI196 VLTAMLAGEL206 PWDQPSDSCQ216 EYSDWKEKKT 226 YLNPWKKIDS236 APLALLHKIL246 VENPSARITI256 PDIKKDRWYN266 KPLKKG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1KO or .1KO2 or .1KO3 or :31KO;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl 6-[(5-Cyanopyrazin-2-Yl)amino]-4-[[(2~{r})-Morpholin-2-Yl]methylamino]pyridine-3-Carboxylate | Ligand Info | |||||
| Structure Description | Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737) | PDB:5F4N | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [64] |
| PDB Sequence |
FVEDWDLVQT
14 LGEGAYGEVQ24 LAVNRVTEEA34 VAVKIVDNIK53 KEICINKMLN63 HENVVKFYGH 73 RREGNIQYLF83 LEYCSGGELF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG 123 IGITHRDIKP133 ENLLLDERDN143 LKISDFGLAT153 VFRYNNRERL163 LNKMCGTLPY 173 VAPELLKRRE183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SCQEYSDWKE 223 KKTYLNPWKK233 IDSAPLALLH243 KILVENPSAR253 ITIPDIKKDR263 WYNKPLKK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5UY or .5UY2 or .5UY3 or :35UY;style chemicals stick;color identity;select .A:9 or .A:15 or .A:16 or .A:17 or .A:23 or .A:26 or .A:33 or .A:35 or .A:36 or .A:37 or .A:38 or .A:55 or .A:68 or .A:71 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP9
3.217
LEU15
3.582
GLY16
3.772
GLU17
4.130
VAL23
3.717
ALA26
3.735
GLU33
4.787
VAL35
3.571
ALA36
3.292
VAL37
3.629
LYS38
3.243
GLU55
3.806
VAL68
3.678
TYR71
3.428
PHE83
3.442
|
|||||
| Ligand Name: (1s)-1-(1h-Benzimidazol-2-Yl)ethyl (3,4-Dichlorophenyl)carbamate | Ligand Info | |||||
| Structure Description | Characterization of the Chk1 allosteric inhibitor binding site | PDB:3JVR | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [65] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEEVQL25 AVNRVTEEAV35 AVKIVDMENI52 KKEICINKML62 NHENVVKFYG 72 HRREIQYLFL84 EYCSGGELFD94 RIEPDIGMPE104 PDAQRFFHQL114 MAGVVYLHGI 124 GITHRDIKPE134 NLLLDERDNL144 KISDFGLATV154 FRYNNRERLL164 NKMCGTLPYV 174 APELLKRREF184 HAEPVDVWSC194 GIVLTAMLAG204 ELPWDQPSDS214 CQEYSDWKEK 224 KTYLNPWKKI234 DSAPLALLHK244 ILVENPSARI254 TIPDIKKDRW264 YNKPLKKG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AGX or .AGX2 or .AGX3 or :3AGX;style chemicals stick;color identity;select .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:133 or .A:173 or .A:200 or .A:204 or .A:205 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(4-Tert-Butyl-3-Nitrophenyl)carbonyl]-N-Naphthalen-1-Ylhydrazinecarboxamide | Ligand Info | |||||
| Structure Description | Characterization of the Chk1 allosteric inhibitor binding site | PDB:3JVS | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [65] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEEVQL25 AVNRVTEEAV35 AVKIVDNIKK54 EICINKMLNH64 ENVVKFYGHR 74 REIQYLFLEY86 CSGGELFDRI96 EPDIGMPEPD106 AQRFFHQLMA116 GVVYLHGIGI 126 THRDIKPENL136 LLDERDNLKI146 SDFGLATVFR156 YNNRERLLNK166 MCGTLPYVAP 176 ELLKRREFHA186 EPVDVWSCGI196 VLTAMLAGEL206 PWDQPSDSCQ216 EYSDWKEKKT 226 YLNPWKKIDS236 APLALLHKIL246 VENPSARITI256 PDIKKDRWYN266 KPLKKG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AGY or .AGY2 or .AGY3 or :3AGY;style chemicals stick;color identity;select .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:133 or .A:134 or .A:173 or .A:200 or .A:204 or .A:205 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(6,7-Dimethoxy-2,4-Dihydroindeno[1,2-C]pyrazol-3-Yl)ethynyl]-2-Methoxyphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of the CHK1 | PDB:4FST | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [10] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGGEVQLA26 VNRVTEEAVA36 VKIVNIKKEI56 CINKMLNHEN66 VVKFYGHRRE 76 GNIQYLFLEY86 CSGGELFDRI96 EPDIGMPEPD106 AQRFFHQLMA116 GVVYLHGIGI 126 THRDIKPENL136 LLDERDNLKI146 SDFGLATVFR156 YNNRERLLNK166 MGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HK4 or .HK42 or .HK43 or :3HK4;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:59 or .A:62 or .A:67 or .A:68 or .A:69 or .A:70 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU15
2.500
GLY16
4.098
VAL23
3.309
ALA36
3.265
LYS38
3.271
GLU55
2.537
ASN59
2.568
LEU62
4.010
VAL67
4.204
VAL68
2.724
LYS69
4.221
PHE70
4.728
LEU84
3.131
GLU85
1.792
|
|||||
| Ligand Name: 18-Chloro-11,12,13,14-Tetrahydro-1h,10h-8,4-(Azeno)-9,15,1,3,6-Benzodioxatriazacycloheptadecin-2-One | Ligand Info | |||||
| Structure Description | Structure of h-CHK1 complexed with A780125 | PDB:2E9U | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [66] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLK
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A25 or .A252 or .A253 or :3A25;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:20 or .A:23 or .A:36 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(6-{[(4-Methylcyclohexyl)amino]methyl}-1,4-Dihydroindeno[1,2-C]pyrazol-3-Yl)benzoic Acid | Ligand Info | |||||
| Structure Description | Structure of h-CHK1 complexed with AA582939 | PDB:2E9O | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [67] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A58 or .A582 or .A583 or :3A58;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-(4'-Hydroxybiphenyl-4-Yl)-N-(4-Hydroxycyclohexyl)-1,4-Dihydroindeno[1,2-C]pyrazole-6-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of h-CHK1 complexed with A767085 | PDB:2E9N | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [67] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .76A or .76A2 or .76A3 or :376A;style chemicals stick;color identity;select .A:15 or .A:23 or .A:36 or .A:38 or .A:55 or .A:59 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148 or .A:149 or .A:150; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(5-Chloro-2-Methoxyphenyl)-3-{6-[2-(Dimethylamino)-1-Methylethoxy]pyrazin-2-Yl}urea | Ligand Info | |||||
| Structure Description | Structure of h-CHK1 complexed with A771129 | PDB:2E9P | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [68] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .77A or .77A2 or .77A3 or :377A;style chemicals stick;color identity;select .A:15 or .A:16 or .A:20 or .A:23 or .A:36 or .A:38 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(5-Chloro-2,4-Dimethoxyphenyl)-3-(5-Cyanopyrazin-2-Yl)urea | Ligand Info | |||||
| Structure Description | Crystal Structure of CHK1 with a Urea Inhibitor | PDB:2YWP | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [69] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLK
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A42 or .A422 or .A423 or :3A42;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-{5-[(S)-2-Amino-3-(1h-Indol-3-Yl)-Propoxyl]-Pyridin-3-Yl}-3-[1-(1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One | Ligand Info | |||||
| Structure Description | h-CHK1 complexed with A431994 | PDB:2GHG | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | No | [70] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPLK
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A53 or .A532 or .A533 or :3A53;style chemicals stick;color identity;select .A:15 or .A:17 or .A:18 or .A:19 or .A:20 or .A:21 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:90 or .A:91 or .A:137 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 18-Chloro-2-Oxo-17-[(Pyridin-4-Ylmethyl)amino]-2,3,11,12,13,14-Hexahydro-1h,10h-4,8-(Azeno)-9,15,1,3,6-Benzodioxatriazacycloheptadecine-7-Carbonitrile | Ligand Info | |||||
| Structure Description | Structure of h-CHK1 complexed with A859017 | PDB:2E9V | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [71] |
| PDB Sequence |
AVPFVEDWDL
11 VQTLGEGAYG21 EVQLAVNRVT31 EEAVAVKIVD41 MKRAVDCPEN51 IKKEICINKM 61 LNHENVVKFY71 GHRREGNIQY81 LFLEYCSGGE91 LFDRIEPDIG101 MPEPDAQRFF 111 HQLMAGVVYL121 HGIGITHRDI131 KPENLLLDER141 DNLKISDFGL151 ATVFRYNNRE 161 RLLNKMCGTL171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP 211 SDSCQEYSDW221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK 261 DRWYNKPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .85A or .85A2 or .85A3 or :385A;style chemicals stick;color identity;select .A:13 or .A:15 or .A:16 or .A:20 or .A:23 or .A:36 or .A:38 or .A:55 or .A:68 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:94 or .A:134 or .A:135 or .A:137 or .A:147 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN13
4.504
LEU15
3.489
GLY16
3.928
TYR20
4.682
VAL23
3.652
ALA36
3.290
LYS38
3.376
GLU55
3.982
VAL68
3.632
LEU84
3.297
GLU85
3.165
TYR86
3.405
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Design and Synthesis of Pyrrolo[2,3-d]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J Med Chem. 2021 Jul 22;64(14):10312-10332. | ||||
| REF 2 | Structural basis for Chk1 inhibition by UCN-01. J Biol Chem. 2002 Nov 29;277(48):46609-15. | ||||
| REF 3 | Discovery of checkpoint kinase inhibitor (S)-5-(3-fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide (AZD7762) by structure-based design and optimization of thiophenecarboxamide ureas. J Med Chem. 2012 Jun 14;55(11):5130-42. | ||||
| REF 4 | Structural basis for recruitment of the CHK1 DNA damage kinase by the CLASPIN scaffold protein. Structure. 2021 Jun 3;29(6):531-539.e3. | ||||
| REF 5 | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J Med Chem. 2017 Nov 9;60(21):8945-8962. | ||||
| REF 6 | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification. Bioorg Med Chem. 2006 Mar 15;14(6):1792-804. | ||||
| REF 7 | Structure-based design of novel Chk1 inhibitors: insights into hydrogen bonding and protein-ligand affinity. J Med Chem. 2005 Jun 30;48(13):4332-45. | ||||
| REF 8 | Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design. Oncotarget. 2015 Nov 3;6(34):35797-812. | ||||
| REF 9 | Identification of inhibitors of checkpoint kinase 1 through template screening. J Med Chem. 2009 Aug 13;52(15):4810-9. | ||||
| REF 10 | Crystal Structure of the CHK1 | ||||
| REF 11 | Synthesis and biological evaluation of 3-ethylidene-1,3-dihydro-indol-2-ones as novel checkpoint 1 inhibitors. Bioorg Med Chem Lett. 2006 Jan 15;16(2):421-6. | ||||
| REF 12 | Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates. Bioorg Med Chem Lett. 2012 Apr 1;22(7):2609-12. | ||||
| REF 13 | Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5989-94. | ||||
| REF 14 | Synthesis and evaluation of substituted benzoisoquinolinones as potent inhibitors of Chk1 kinase. Bioorg Med Chem Lett. 2007 Nov 15;17(22):6280-5. | ||||
| REF 15 | Development of 6-substituted indolylquinolinones as potent Chek1 kinase inhibitors. Bioorg Med Chem Lett. 2006 Nov 15;16(22):5907-12. | ||||
| REF 16 | 3-(Indol-2-yl)indazoles as Chek1 kinase inhibitors: Optimization of potency and selectivity via substitution at C6. Bioorg Med Chem Lett. 2006 Dec 1;16(23):6049-53. | ||||
| REF 17 | Development of thioquinazolinones, allosteric Chk1 kinase inhibitors. Bioorg Med Chem Lett. 2009 Feb 15;19(4):1240-4. | ||||
| REF 18 | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1. Bioorg Med Chem Lett. 2014 Dec 15;24(24):5704-5709. | ||||
| REF 19 | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J Med Chem. 2015 Jun 25;58(12):5053-74. | ||||
| REF 20 | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors. J Med Chem. 2022 Jan 13;65(1):838-856. | ||||
| REF 21 | Optimization of brain-penetrant picolinamide derived leucine-rich repeat kinase 2 (LRRK2) inhibitors. RSC Med Chem. 2021 Jun 4;12(7):1164-1173. | ||||
| REF 22 | Context-dependent cell cycle checkpoint abrogation by a novel kinase inhibitor. PLoS One. 2010 Oct 18;5(10):e13123. | ||||
| REF 23 | Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening. Bioorg Med Chem. 2006 Jul 15;14(14):4792-802. | ||||
| REF 24 | Crystal Structure of Chk1 Complexed with a Hymenaldisine Analog | ||||
| REF 25 | 4-(Aminoalkylamino)-3-benzimidazole-quinolinones as potent CHK-1 inhibitors. Bioorg Med Chem Lett. 2006 Jun 15;16(12):3121-4. | ||||
| REF 26 | Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors. Bioorg Med Chem Lett. 2013 May 1;23(9):2590-4. | ||||
| REF 27 | Structure-guided evolution of potent and selective CHK1 inhibitors through scaffold morphing. J Med Chem. 2011 Dec 22;54(24):8328-42. | ||||
| REF 28 | Discovery of a novel class of triazolones as checkpoint kinase inhibitors--hit to lead exploration. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5133-8. | ||||
| REF 29 | Design and evaluation of 3,6-di(hetero)aryl imidazo[1,2-a]pyrazines as inhibitors of checkpoint and other kinases. Bioorg Med Chem Lett. 2010 Jul 15;20(14):4045-9. | ||||
| REF 30 | Crystal Structure of the CHK1 | ||||
| REF 31 | Crystal Structure of the CHK1 | ||||
| REF 32 | Crystal Structure of the CHK1 | ||||
| REF 33 | Crystal Structure of the CHK1 | ||||
| REF 34 | Crystal Structure of the CHK1 | ||||
| REF 35 | Crystal Structure of the CHK1 | ||||
| REF 36 | Crystal Structure of the CHK1 | ||||
| REF 37 | Crystal Structure of the CHK1 | ||||
| REF 38 | Crystal Structure of the CHK1 | ||||
| REF 39 | Crystal Structure of the CHK1 | ||||
| REF 40 | Crystal Structure of the CHK1 | ||||
| REF 41 | Crystal Structure of the CHK1 | ||||
| REF 42 | Crystal Structure of the CHK1 | ||||
| REF 43 | Crystal Structure of the CHK1 | ||||
| REF 44 | Crystal Structure of the CHK1 | ||||
| REF 45 | Crystal Structure of the CHK1 | ||||
| REF 46 | Crystal Structure of the CHK1 | ||||
| REF 47 | Crystal Structure of the CHK1 | ||||
| REF 48 | Crystal Structure of the CHK1 | ||||
| REF 49 | Crystal Structure of the CHK1 | ||||
| REF 50 | Crystal Structure of the CHK1 | ||||
| REF 51 | Crystal Structure of the CHK1 | ||||
| REF 52 | Crystal Structure of the CHK1 | ||||
| REF 53 | Crystal Structure of the CHK1 | ||||
| REF 54 | Crystal Structure of the CHK1 | ||||
| REF 55 | Crystal Structure of the CHK1 | ||||
| REF 56 | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors. Bioorg Med Chem Lett. 2012 Mar 15;22(6):2330-7. | ||||
| REF 57 | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors. J Med Chem. 2018 Feb 8;61(3):1061-1073. | ||||
| REF 58 | Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors. Bioorg Med Chem Lett. 2010 Dec 15;20(24):7216-21. | ||||
| REF 59 | Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: a template-based approach--part 2. Bioorg Med Chem Lett. 2011 Jan 1;21(1):471-4. | ||||
| REF 60 | Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: a template-based approach--part 1. Bioorg Med Chem Lett. 2011 Jan 1;21(1):467-70. | ||||
| REF 61 | Pyrrolo[2,3-b]pyridines Inhibit the Checkpoint Kinase Chk1 | ||||
| REF 62 | Discovery of a Novel Series of CHK1 Kinase Inhibitors with Distinctive Hinge Binding Mode | ||||
| REF 63 | Potency switch between CHK1 and MK2: discovery of imidazo[1,2-a]pyrazine- and imidazo[1,2-c]pyrimidine-based kinase inhibitors. Bioorg Med Chem Lett. 2013 May 15;23(10):2863-7. | ||||
| REF 64 | Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737). J Med Chem. 2016 Jun 9;59(11):5221-37. | ||||
| REF 65 | Characterization of the CHK1 allosteric inhibitor binding site. Biochemistry. 2009 Oct 20;48(41):9823-30. | ||||
| REF 66 | Structure-Based Design, Synthesis and Biological Evaluation of Potent Selective Macrocyclic Chk1 Inhibitors | ||||
| REF 67 | Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors. Bioorg Med Chem. 2007 Apr 1;15(7):2759-67. | ||||
| REF 68 | Structure-Based Design, Synthesis and Biological Evaluation of Potent and Selective Macrocyclic Chk1 Inhibitors | ||||
| REF 69 | Synthesis and biological evaluation of 1-(2,4,5-trisubstituted phenyl)-3-(5-cyanopyrazin-2-yl)ureas as potent Chk1 kinase inhibitors. Bioorg Med Chem Lett. 2006 Apr 15;16(8):2293-8. | ||||
| REF 70 | Discovery and SAR of oxindole-pyridine-based protein kinase B/Akt inhibitors for treating cancers. Bioorg Med Chem Lett. 2006 Jul 1;16(13):3424-9. | ||||
| REF 71 | Structure-Based Design, Synthesis and Biological Evaluation of Potent Selective Macrocyclic Chk1 Inhibitors | ||||
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