Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 5-(4-Methylpiperazin-1-Yl)-2-Phenylmethoxy-~{n}-Pyridin-3-Yl-Benzamide | Ligand Info | |||
| Canonical SMILES | CN1CCN(CC1)C2=CC(=C(C=C2)OCC3=CC=CC=C3)C(=O)NC4=CN=CC=C4 | ||||
| InChI | 1S/C24H26N4O2/c1-27-12-14-28(15-13-27)21-9-10-23(30-18-19-6-3-2-4-7-19)22(16-21)24(29)26-20-8-5-11-25-17-20/h2-11,16-17H,12-15,18H2,1H3,(H,26,29) | ||||
| InChIKey | QGEBKIOJSNPDFE-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 51357515 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5OP2 Structure of CHK1 10-pt. mutant complex with arylbenzamide LRRK2 inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| 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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| PDB ID: 5OQ8 Structure of CHK1 12-pt. mutant complex with arylbenzamide LRRK2 inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGSFGEV23 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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| PDB ID: 5OQ7 Structure of CHK1 8-pt. mutant complex with arylbenzamide LRRK2 inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
DWDLVQTLGE
17 GAYGEVQLAV27 NRVTEEAVAV37 KIVDMCPENI52 KKEICILKML62 NHENVIKFYG 72 HRREGNIQYL82 FMELASGGSL92 FDRIEPDIGM102 PEPDAQRFFH112 QLMAGVVYLH 122 GIGITHRDIK132 PHNLLLDERD142 NLKIADFGLA152 TVFRYNNRER162 LLNKMCGTLP 172 YVAPELLKRR182 EFHAEPVDVW192 SCGIVLTAML202 AGELPWDQPS212 DSCQEYSDWK 222 EKKTYLNPWK232 KIDSAPLALL242 HKILVENPSA252 RITIPDIKKD262 RWYNKPLKK |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
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