Structure of PDB 2x8i Chain A Binding Site BS01

Receptor Information
>2x8i Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMENIKKEICI
NKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQ
RFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYN
NRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPW
DQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPD
IKKDRWYNKPL
Ligand information
Ligand IDX8I
InChIInChI=1S/C17H13N3O2/c1-10-7-16-18-19-17(22)20(16)15-6-5-12(9-14(10)15)11-3-2-4-13(21)8-11/h2-9,21H,1H3,(H,19,22)
InChIKeyUWWPFTOELGGCIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O
ACDLabs 10.04O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)cc4
CACTVS 3.352CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O)c4
FormulaC17 H13 N3 O2
Name7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
ChEMBL
DrugBank
ZINCZINC000058651001
PDB chain2x8i Chain A Residue 1270 [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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PDB2x8i Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		L15 G16 E17 A36 E85 Y86 E91 E134 L137
Binding residue
(residue number reindexed from 1)		L14 G15 E16 A35 E77 Y78 E83 E126 L129
Annotation score1
Binding affinityMOAD: ic50=0.19uM
PDBbind-CN: -logKd/Ki=6.72,IC50=0.19uM
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:2x8i, PDBe:2x8i, PDBj:2x8i
PDBsum2x8i
PubMed20673630
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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