Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T94479 | Target Info | |||
| Target Name | Ribosomal protein S6 kinase beta-1 (S6K1) | ||||
| Synonyms | p70-S6K 1; p70 ribosomal S6 kinase alpha; p70 S6KA; p70 S6K-alpha; p70 S6 kinase alpha; Serine/threonine-protein kinase 14A; STK14A; S6K-beta-1; S6K; Ribosomal protein S6 kinase I; P70S6K1; P70-S6K; 70 kDa ribosomal protein S6 kinase 1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | RPS6KB1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: M2698 | Ligand Info | |||||
| Structure Description | P70 S6K1 IN COMPLEX WITH MSC2363318A-1 | PDB:7N93 | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | Yes | [1] |
| PDB Sequence |
RPECFELLRV
96 LGKGGYGKVF106 QVRKVTGANT116 GKIFAMKVLK126 KAMIVRNAKD136 TAHTKAERNI 146 LEEVKHPFIV156 DLIYAFQTGG166 KLYLILEYLS176 GGELFMQLER186 EGIFMEDTAC 196 FYLAEISMAL206 GHLHQKGIIY216 RDLKPENIML226 NHQGHVKLTD236 FGLCKECGTI 257 EYMAPEILMR267 SGHNRAVDWW277 SLGALMYDML287 TGAPPFTGEN297 RKKTIDKILK 307 CKLNLPPYLT317 QEARDLLKKL327 LKRNAASRLG337 AGPGDAGEVQ347 AHPFFRHINW 357 EELLARKVEP367 PFKPLLQSEE377 DVSQFDSKFT387 RQPVDPNQVF408 LGFEYVAPSV 418
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LEU97
3.994
GLY98
3.221
LYS99
3.271
GLY100
3.275
TYR102
4.294
GLY103
3.532
LYS104
3.278
VAL105
3.188
ALA121
3.176
LYS123
3.276
VAL124
4.817
LEU125
3.623
VAL156
4.153
LEU172
3.431
|
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| Ligand Name: PF-4708671 | Ligand Info | |||||
| Structure Description | Crystal structure of S6K1 kinase domain in complex with a pyrimidine derivative PF-4708671 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole | PDB:3WE4 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
KIRPECFELL
94 RVLGKGGYGK104 VFQVRKVTGA114 NTGKIFAMKV124 LKKAMIVRNA134 KDTAHTKAER 144 NILEEVKHPF154 IVDLIYAFQT164 GGKLYLILEY174 LSGGELFMQL184 EREGIFMEDT 194 ACFYLAEISM204 ALGHLHQKGI214 IYRDLKPENI224 MLNHQGHVKL234 TDFGLCKESI 244 HDTHFCGTIE258 YMAPEILMRS268 GHNRAVDWWS278 LGALMYDMLT288 GAPPFTGENR 298 KKTIDKILKC308 KLNLPPYLTQ318 EARDLLKKLL328 KRNAASRLGA338 GPGDAGEVQA 348 HPFFRHINWE358 ELLARKVEPP368 FKPLLQ
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LEU97
3.784
GLY98
3.559
LYS99
3.544
GLY100
3.517
GLY101
4.452
TYR102
3.543
GLY103
3.385
LYS104
3.633
VAL105
3.807
ALA121
3.399
LYS123
3.345
VAL124
4.078
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | P70 S6K1 IN COMPLEX WITH MSC2363318A-1 | PDB:7N93 | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | Yes | [1] |
| PDB Sequence |
RPECFELLRV
96 LGKGGYGKVF106 QVRKVTGANT116 GKIFAMKVLK126 KAMIVRNAKD136 TAHTKAERNI 146 LEEVKHPFIV156 DLIYAFQTGG166 KLYLILEYLS176 GGELFMQLER186 EGIFMEDTAC 196 FYLAEISMAL206 GHLHQKGIIY216 RDLKPENIML226 NHQGHVKLTD236 FGLCKECGTI 257 EYMAPEILMR267 SGHNRAVDWW277 SLGALMYDML287 TGAPPFTGEN297 RKKTIDKILK 307 CKLNLPPYLT317 QEARDLLKKL327 LKRNAASRLG337 AGPGDAGEVQ347 AHPFFRHINW 357 EELLARKVEP367 PFKPLLQSEE377 DVSQFDSKFT387 RQPVDPNQVF408 LGFEYVAPSV 418
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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:104 or .A:126 or .A:167 or .A:392 or .A:393 or .A:395; 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: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Crystal structure of S6K1 kinase domain in complex with a purine derivative 1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide | PDB:3WF7 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
PEKIRPECFE
92 LLRVLGKGGY102 GKVFQVRKVT112 GANTGKIFAM122 KVLKKAMIVR132 NAKDTAHTKA 142 ERNILEEVKH152 PFIVDLIYAF162 QTGGKLYLIL172 EYLSGGELFM182 QLEREGIFME 192 DTACFYLAEI202 SMALGHLHQK212 GIIYRDLKPE222 NIMLNHQGHV232 KLTDFGLCKE 242 SIHDTHFCGT256 IEYMAPEILM266 RSGHNRAVDW276 WSLGALMYDM286 LTGAPPFTGE 296 NRKKTIDKIL306 KCKLNLPPYL316 TQEARDLLKK326 LLKRNAASRL336 GAGPGDAGEV 346 QAHPFFRHIN356 WEELLARKVE366 PPFKPLLQ
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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 .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:217 or .A:250 or .A:251 or .A:253 or .A:254 or .A:257 or .A:260 or .A:264 or .A:265 or .A:267; 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: Staurosporine | Ligand Info | |||||
| Structure Description | Crystal structure of phosphorylated p70S6K1 | PDB:3A62 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [3] |
| PDB Sequence |
KIRPECFELL
94 RVLGKGGYGK104 VFQVRKVTGA114 NTGKIFAMKV124 LKKAERNILE148 EVKHPFIVDL 158 IYAFQTGGKL168 YLILEYLSGG178 ELFMQLEREG188 IFMEDTACFY198 LAEISMALGH 208 LHQKGIIYRD218 LKPENIMLNH228 QGHVKLTDFG238 LCHFCGTIEY259 MAPEILMRSG 269 HNRAVDWWSL279 GALMYDMLTG289 APPFTGENRK299 KTIDKILKCK309 LNLPPYLTQE 319 ARDLLKKLLK329 RNAASRLGAG339 PGDAGEVQAH349 PFFRHINWEE359 LLARKVEPPF 369 KPL
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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:95 or .A:97 or .A:98 or .A:99 or .A:100 or .A:105 or .A:121 or .A:123 or .A:143 or .A:156 or .A:172 or .A:173 or .A:174 or .A:175 or .A:176 or .A:178 or .A:179 or .A:222 or .A:223 or .A:225 or .A:235 or .A:236; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG95
4.549
LEU97
3.237
GLY98
3.688
LYS99
3.537
GLY100
4.996
VAL105
3.685
ALA121
3.149
LYS123
3.799
GLU143
3.701
VAL156
4.569
LEU172
3.741
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide | Ligand Info | |||||
| Structure Description | P70 S6K1 IN COMPLEX WITH MSC2317067A-1 | PDB:7N91 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
KIRPECFELL
94 RVLGKGGYGK104 VFQVRKVNTG117 KIFAMKVLKK127 AMIVRNAKDT137 AHTKAERNIL 147 EEVKHPFIVD157 LIYAFQTGGK167 LYLILEYLSG177 GELFMQLERE187 GIFMEDTACF 197 YLAEISMALG207 HLHQKGIIYR217 DLKPENIMLN227 HQGHVKLTDF237 GLGTIEYMAP 262 EILMRSGHNR272 AVDWWSLGAL282 MYDMLTGAPP292 FTGENRKKTI302 DKILKCKLNL 312 PPYLTQEARD322 LLKKLLKRNA332 ASRLGAGPGD342 AGEVQAHPFF352 RHINWEELLA 362 RKVEPPFKPL372 LQSEEDVSQF382 DSKFTRQPVD393 PNQVFLGFEY413 VAPSV |
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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 .1RJ or .1RJ2 or .1RJ3 or :31RJ;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:104 or .A:105 or .A:121 or .A:123 or .A:156 or .A:172 or .A:173 or .A:174 or .A:175 or .A:179 or .A:222 or .A:223 or .A:225 or .A:235 or .A:236 or .A:239 or .A:382; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU97
3.860
GLY98
3.457
LYS99
3.822
GLY100
3.237
GLY103
2.993
LYS104
3.413
VAL105
3.537
ALA121
3.185
LYS123
3.279
VAL156
4.356
LEU172
3.544
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| Ligand Name: 1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of S6K1 kinase domain in complex with a purine derivative 1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide | PDB:3WF7 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
PEKIRPECFE
92 LLRVLGKGGY102 GKVFQVRKVT112 GANTGKIFAM122 KVLKKAMIVR132 NAKDTAHTKA 142 ERNILEEVKH152 PFIVDLIYAF162 QTGGKLYLIL172 EYLSGGELFM182 QLEREGIFME 192 DTACFYLAEI202 SMALGHLHQK212 GIIYRDLKPE222 NIMLNHQGHV232 KLTDFGLCKE 242 SIHDTHFCGT256 IEYMAPEILM266 RSGHNRAVDW276 WSLGALMYDM286 LTGAPPFTGE 296 NRKKTIDKIL306 KCKLNLPPYL316 TQEARDLLKK326 LLKRNAASRL336 GAGPGDAGEV 346 QAHPFFRHIN356 WEELLARKVE366 PPFKPLLQ
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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 .FS9 or .FS92 or .FS93 or :3FS9;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:100 or .A:102 or .A:103 or .A:104 or .A:105 or .A:121 or .A:123 or .A:124 or .A:125 or .A:156 or .A:172 or .A:173 or .A:174 or .A:175 or .A:225 or .A:235 or .A:241 or .A:243; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU97
3.758
GLY98
4.298
LYS99
3.384
GLY100
3.413
TYR102
3.326
GLY103
3.062
LYS104
3.192
VAL105
3.291
ALA121
3.513
LYS123
3.022
VAL124
4.365
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| Ligand Name: 2-Oxo-2-[(4-Sulfamoylphenyl)amino]ethyl 7,8,9,10-Tetrahydro-6h-Cyclohepta[b]quinoline-11-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of S6K1 kinase domain in complex with a quinoline derivative 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate | PDB:3WF8 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [2] |
| PDB Sequence |
KIRPECFELL
94 RVLGKGGYGK104 VFQVRKVTGA114 NTGKIFAMKV124 LKKAMIVRNA134 KDTAHTKAER 144 NILEEVKHPF154 IVDLIYAFQT164 GGKLYLILEY174 LSGGELFMQL184 EREGIFMEDT 194 ACFYLAEISM204 ALGHLHQKGI214 IYRDLKPENI224 MLNHQGHVKL234 TDFGLCKESI 244 HDGTVTHFCG255 TIEYMAPEIL265 MRSGHNRAVD275 WWSLGALMYD285 MLTGAPPFTG 295 ENRKKTIDKI305 LKCKLNLPPY315 LTQEARDLLK325 KLLKRNAASR335 LGAGPGDAGE 345 VQAHPFFRHI355 NWEELLARKV365 EPPFKPL
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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 .F76 or .F762 or .F763 or :3F76;style chemicals stick;color identity;select .A:95 or .A:97 or .A:98 or .A:99 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104 or .A:105 or .A:121 or .A:123 or .A:124 or .A:125 or .A:156 or .A:172 or .A:173 or .A:174 or .A:175 or .A:176 or .A:225 or .A:235 or .A:239 or .A:240 or .A:241; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG95
4.147
LEU97
3.330
GLY98
3.792
LYS99
3.492
GLY100
3.145
GLY101
3.299
TYR102
2.943
GLY103
3.156
LYS104
4.057
VAL105
3.497
ALA121
3.584
LYS123
4.131
VAL124
4.973
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| Ligand Name: 4-[4-(1h-Indol-3-Yl)-3,6-Dihydropyridin-1(2h)-Yl]-1h-Pyrazolo[3,4-D]pyrimidine | Ligand Info | |||||
| Structure Description | Crystal structure of S6K1 kinase domain in complex with a pyrazolopyrimidine derivative 4-[4-(1H-indol-3-yl)-3,6-dihydropyridin-1(2H)-yl]-1H-pyrazolo[3,4-d]pyrimidine | PDB:3WF6 | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [2] |
| PDB Sequence |
KIRPECFELL
94 RVLGKGGYGK104 VFQVRKVTGA114 NTGKIFAMKV124 LKKTKAERNI146 LEEVKHPFIV 156 DLIYAFQTGG166 KLYLILEYLS176 GGELFMQLER186 EGIFMEDTAC196 FYLAEISMAL 206 GHLHQKGIIY216 RDLKPENIML226 NHQGHVKLTD236 FGLCKESIHD246 GTVTHFCGTI 257 EYMAPEILMR267 SGHNRAVDWW277 SLGALMYDML287 TGAPPFTGEN297 RKKTIDKILK 307 CKLNLPPYLT317 QEARDLLKKL327 LKRNAASRLG337 AGPGDAGEVQ347 AHPFFRHINW 357 EELLARKVEP367 PFKPLLQ
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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 .FZ9 or .FZ92 or .FZ93 or :3FZ9;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:104 or .A:105 or .A:121 or .A:123 or .A:156 or .A:172 or .A:173 or .A:174 or .A:175 or .A:225 or .A:235 or .A:240 or .A:241; 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-Oxo-1-[(4-Sulfamoylphenyl)amino]propan-2-Yl (2s)-2-Methyl-1,2,3,4-Tetrahydroacridine-9-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of S6K1 kinase domain in complex with a quinoline derivative 1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate | PDB:3WF9 | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [2] |
| PDB Sequence |
KIRPECFELL
94 RVLGKGGYGK104 VFQVRKVTGA114 NTGKIFAMKV124 LKKAMIVRNA134 KDTAHTKAER 144 NILEEVKHPF154 IVDLIYAFQT164 GGKLYLILEY174 LSGGELFMQL184 EREGIFMEDT 194 ACFYLAEISM204 ALGHLHQKGI214 IYRDLKPENI224 MLNHQGHVKL234 TDFGLCKESI 244 HDGTVTHFCG255 TIEYMAPEIL265 MRSGHNRAVD275 WWSLGALMYD285 MLTGAPPFTG 295 ENRKKTIDKI305 LKCKLNLPPY315 LTQEARDLLK325 KLLKRNAASR335 LGAGPGDAGE 345 VQAHPFFRHI355 NWEELLARKV365 EPPFKPL
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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 .FS7 or .FS72 or .FS73 or :3FS7;style chemicals stick;color identity;select .A:95 or .A:97 or .A:98 or .A:99 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104 or .A:105 or .A:121 or .A:123 or .A:124 or .A:125 or .A:156 or .A:172 or .A:173 or .A:174 or .A:175 or .A:176 or .A:179 or .A:225 or .A:235 or .A:239 or .A:240 or .A:241; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG95
4.164
LEU97
3.472
GLY98
3.784
LYS99
3.544
GLY100
3.213
GLY101
3.327
TYR102
2.983
GLY103
3.171
LYS104
4.053
VAL105
3.555
ALA121
3.709
LYS123
4.131
VAL124
4.981
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| Ligand Name: 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine | Ligand Info | |||||
| Structure Description | Crystal structure of S6K1 kinase domain in complex with a pyrazolopyrimidine derivative 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine | PDB:3WF5 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
KIRPECFELL
94 RVLGKGGYGK104 VFQVRKVTGA114 NTGKIFAMKV124 LKKTKAERNI146 LEEVKHPFIV 156 DLIYAFQTGG166 KLYLILEYLS176 GGELFMQLER186 EGIFMEDTAC196 FYLAEISMAL 206 GHLHQKGIIY216 RDLKPENIML226 NHQGHVKLTD236 FGLCKESIHD246 GTVTHFCGTI 257 EYMAPEILMR267 SGHNRAVDWW277 SLGALMYDML287 TGAPPFTGEN297 RKKTIDKILK 307 CKLNLPPYLT317 QEARDLLKKL327 LKRNAASRLG337 AGPGDAGEVQ347 AHPFFRHINW 357 EELLARKVEP367 PFKPLLQ
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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 .FZ8 or .FZ82 or .FZ83 or :3FZ8;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:100 or .A:102 or .A:103 or .A:104 or .A:105 or .A:121 or .A:123 or .A:156 or .A:172 or .A:173 or .A:174 or .A:175 or .A:225 or .A:235 or .A:240 or .A:241; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(Amino-Kappan)methanethiolato](3-Fluoro-9-Hydroxypyrido[2,3-A]pyrrolo[3,4-C]carbazole-5,7(6h,12h)-Dionato-Kappa~2~n,N')(1,4,7-Trithionane-Kappa~3~s~1~,S~4~,S~7~)ruthenium | Ligand Info | |||||
| Structure Description | Human p70s6k1 with ruthenium-based inhibitor EM5 | PDB:4RLO | ||||
| Method | X-ray diffraction | Resolution | 2.53 Å | Mutation | No | [4] |
| PDB Sequence |
KIRPECFELL
94 RVLGKGGYGK104 VFQVRKVTGA114 NTGKIFAMKV124 LKKAERNILE148 EVKHPFIVDL 158 IYAFQTKLYL170 ILEYLSGGEL180 FMQLEREGIF190 MEDTACFYLA200 EISMALGHLH 210 QKGIIYRDLK220 PENIMLNHQG230 HVKLTDFGLC240 KEGTIEYMAP262 EILMRSGHNR 272 AVDWWSLGAL282 MYDMLTGAPP292 FTGENRKKTI302 DKILKCKLNL312 PPYLTQEARD 322 LLKKLLKRNA332 ASRLGAGPGD342 AGEVQAHPFF352 RHINWEELLA362 RKVEPPFKP |
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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 .3T3 or .3T32 or .3T33 or :33T3;style chemicals stick;color identity;select .A:95 or .A:97 or .A:98 or .A:99 or .A:100 or .A:103 or .A:104 or .A:105 or .A:121 or .A:123 or .A:143 or .A:156 or .A:172 or .A:173 or .A:174 or .A:175 or .A:176 or .A:178 or .A:179 or .A:222 or .A:223 or .A:225 or .A:235 or .A:236 or .A:237; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG95
3.864
LEU97
2.644
GLY98
2.762
LYS99
2.916
GLY100
1.591
GLY103
3.454
LYS104
3.461
VAL105
2.528
ALA121
3.015
LYS123
3.030
GLU143
3.828
VAL156
2.690
LEU172
2.291
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| Ligand Name: [(Amino-Kappan)methanethiolato](3-Fluoro-9-Methoxypyrido[2,3-A]pyrrolo[3,4-C]carbazole-5,7(6h,12h)-Dionato-Kappa~2~n,N')(N-Methyl-1,4,7-Trithiecan-9-Amine-Kappa~3~s~1~,S~4~,S~7~)ruthenium | Ligand Info | |||||
| Structure Description | Human p70s6k1 with ruthenium-based inhibitor FL772 | PDB:4RLP | ||||
| Method | X-ray diffraction | Resolution | 2.79 Å | Mutation | No | [4] |
| PDB Sequence |
KIRPECFELL
94 RVLGKGGYGK104 VFQVRKVTGA114 NTGKIFAMKV124 LKKRNILEEV150 KHPFIVDLIY 160 AFQTGGKLYL170 ILEYLSGGEL180 FMQLEREGIF190 MEDTACFYLA200 EISMALGHLH 210 QKGIIYRDLK220 PENIMLNHQG230 HVKLTDFGLC240 KESGTIEYMA261 PEILMRSGHN 271 RAVDWWSLGA281 LMYDMLTGAP291 PFTGENRKKT301 IDKILKCKLN311 LPPYLTQEAR 321 DLLKKLLKRN331 AASRLGAGPG341 DAGEVQAHPF351 FRHINWEELL361 ARKVEPPFKP 371 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 .72B or .72B2 or .72B3 or :372B;style chemicals stick;color identity;select .A:97 or .A:98 or .A:99 or .A:100 or .A:101 or .A:103 or .A:104 or .A:105 or .A:121 or .A:123 or .A:156 or .A:172 or .A:173 or .A:174 or .A:175 or .A:176 or .A:178 or .A:179 or .A:220 or .A:222 or .A:223 or .A:225 or .A:235 or .A:236 or .A:237; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU97
2.711
GLY98
2.259
LYS99
3.217
GLY100
2.453
GLY101
4.602
GLY103
3.189
LYS104
3.658
VAL105
2.744
ALA121
2.967
LYS123
2.992
VAL156
2.798
LEU172
2.352
GLU173
3.081
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| References | Top | ||||
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| REF 1 | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers. J Med Chem. 2021 Oct 14;64(19):14603-14619. | ||||
| REF 2 | Crystal structures of the S6K1 kinase domain in complexes with inhibitors. J Struct Funct Genomics. 2014 Sep;15(3):153-64. | ||||
| REF 3 | Structural basis of human p70 ribosomal S6 kinase-1 regulation by activation loop phosphorylation. J Biol Chem. 2010 Feb 12;285(7):4587-94. | ||||
| REF 4 | Development of organometallic S6K1 inhibitors. J Med Chem. 2015 Jan 8;58(1):305-14. | ||||
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