Structure of PDB 2e9n Chain A Binding Site BS01

Receptor Information
>2e9n Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPEN
IKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIG
MPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGL
ATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAM
LAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPS
ARITIPDIKKDRWYNKPLK
Ligand information
Ligand ID76A
InChIInChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)/t22-,24-
InChIKeyVKPCXCHYSBVEMW-HCGLCNNCSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC1CCC(O)CC1)c2cc6c(cc2)c3c(c(nn3)c5ccc(c4ccc(O)cc4)cc5)C6
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc(cc2)O)c3c4c([nH]n3)-c5ccc(cc5C4)C(=O)NC6CCC(CC6)O
CACTVS 3.341O[CH]1CC[CH](CC1)NC(=O)c2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)c6ccc(O)cc6)c2
CACTVS 3.341O[C@H]1CC[C@@H](CC1)NC(=O)c2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)c6ccc(O)cc6)c2
FormulaC29 H27 N3 O3
Name3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4-DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE;
3-(4'-HYDROXY-BIPHENYL-4-YL)-1,4-DIHYDRO-INDENO[1,2-C]PYRAZOLE-6-CARBOXYLIC ACID (4-HYDROXY-CYCLOHEXYL)-AMIDE
ChEMBLCHEMBL438485
DrugBank
ZINC
PDB chain2e9n Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2e9n Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L15 K38 E55 L84 Y86 C87 E91 D94 L137 D148 F149
Binding residue
(residue number reindexed from 1)		L14 K37 E54 L83 Y85 C86 E90 D93 L136 D147 F148
Annotation score1
Binding affinityMOAD: ic50=6.2nM
PDBbind-CN: -logKd/Ki=8.21,IC50=6.2nM
BindingDB: EC50=>10000nM,IC50=4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 T169
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000077 DNA damage checkpoint signaling
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2e9n, PDBe:2e9n, PDBj:2e9n
PDBsum2e9n
PubMed17287122
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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