Structure of PDB 2cgx Chain A Binding Site BS01

Receptor Information
>2cgx Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKEICI
NKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQ
RFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYN
NRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPW
DQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPD
IKKDRWYNKPLKKGA
Ligand information
Ligand ID3D3
InChIInChI=1S/C7H8N6OS/c8-3(14)1-15-7-12-4-5(9)10-2-11-6(4)13-7/h2H,1H2,(H2,8,14)(H3,9,10,11,12,13)
InChIKeyLZGZHYMVMFIEIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N)CSc2nc1ncnc(c1n2)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)nc([nH]2)SCC(=O)N)N
CACTVS 3.341NC(=O)CSc1[nH]c2c(N)ncnc2n1
FormulaC7 H8 N6 O S
Name2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE
ChEMBLCHEMBL468815
DrugBank
ZINCZINC000001513677
PDB chain2cgx Chain A Residue 1274 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cgx Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G16 Y20 V23 A36 E85 Y86 C87 L137
Binding residue
(residue number reindexed from 1)		G11 Y15 V18 A31 E77 Y78 C79 L129
Annotation score1
Binding affinityMOAD: ic50=15.6uM
PDBbind-CN: -logKd/Ki=4.81,IC50=15.6uM
BindingDB: IC50=15600nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D122 K124 E126 N127 D140 T162
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:2cgx, PDBe:2cgx, PDBj:2cgx
PDBsum2cgx
PubMed16574416
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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