Structure of PDB 4a9r Chain A Binding Site BS01

Receptor Information
>4a9r Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVYPKALRDEYIMSKTLEVKLAFERKTCKKVAIKIISKPALNVETEIEIL
KKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLY
FYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILGE
TSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPF
SEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTT
EEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Ligand information
Ligand IDRU5
InChIInChI=1S/C20H14ClN3O2/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)
InChIKeyUXGJAOIJSROTTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc4ccc(Oc3ccc(c2nc1ccc(cc1n2)C(=O)N)cc3)cc4
OpenEye OEToolkits 1.9.2c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)N)Oc4ccc(cc4)Cl
CACTVS 3.385NC(=O)c1ccc2nc([nH]c2c1)c3ccc(Oc4ccc(Cl)cc4)cc3
FormulaC20 H14 Cl N3 O2
Name2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOXAMIDE
ChEMBLCHEMBL179583
DrugBank
ZINCZINC000003815901
PDB chain4a9r Chain A Residue 1514 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a9r Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography
Resolution2.85 Å
Binding residue
(original residue number in PDB)		L226 V234 K249 L301 M304 E305 G307 L354 T367 D368
Binding residue
(residue number reindexed from 1)		L17 V19 K34 L74 M77 E78 G80 L127 T140 D141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,IC50=16nM
BindingDB: IC50=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D120 K122 N125 D141 T160
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4a9r, PDBe:4a9r, PDBj:4a9r
PDBsum4a9r
PubMed23058106
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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