Structure of PDB 4a9s Chain A Binding Site BS01

Receptor Information
>4a9s Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYPKALRDEYIMSKTLEVKLAFERKTCKKVAIKIISKPALNVETEIEILK
KLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYF
YQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTSL
MRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEH
RTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEA
LRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Ligand information
Ligand IDRU9
InChIInChI=1S/C20H15N3O3/c21-19(25)13-6-9-17-18(10-13)23-20(22-17)12-4-7-15(8-5-12)26-16-3-1-2-14(24)11-16/h1-11,24H,(H2,21,25)(H,22,23)
InChIKeyPMCFOCQQFLSWEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(=O)N)O
CACTVS 3.385NC(=O)c1ccc2nc([nH]c2c1)c3ccc(Oc4cccc(O)c4)cc3
ACDLabs 12.01O=C(c3ccc4nc(c2ccc(Oc1cccc(O)c1)cc2)nc4c3)N
FormulaC20 H15 N3 O3
Name2-(4-(3-HYDROXYPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE
ChEMBLCHEMBL367263
DrugBank
ZINCZINC000013612095
PDB chain4a9s Chain A Residue 1515 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a9s Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		L226 K249 M304 E305 G307 L354 T367 D368
Binding residue
(residue number reindexed from 1)		L16 K33 M76 E77 G79 L126 T139 D140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.21,IC50=61nM
BindingDB: IC50=61nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D119 K121 N124 D140 T157
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4a9s, PDBe:4a9s, PDBj:4a9s
PDBsum4a9s
PubMed23058106
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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