Structure of PDB 2x8e Chain A Binding Site BS01

Receptor Information
>2x8e Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKEICINKM
LNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFF
HQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRE
RLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQP
SDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKK
DRWYNKPLK
Ligand information
Ligand IDX8E
InChIInChI=1S/C16H12N4O/c1-10-8-15-18-19-16(21)20(15)14-9-12(2-3-13(10)14)11-4-6-17-7-5-11/h2-9H,1H3,(H,19,21)
InChIKeyPKZCGWBROCHAKF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccncc4
ACDLabs 10.04O=C1N2c4c(C(=CC2=NN1)C)ccc(c3ccncc3)c4
CACTVS 3.352CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4
FormulaC16 H12 N4 O
Name5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
ChEMBLCHEMBL1223458
DrugBank
ZINCZINC000038527076
PDB chain2x8e Chain A Residue 1271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x8e Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L15 V23 Y86 C87 G90 L137
Binding residue
(residue number reindexed from 1)		L7 V15 Y75 C76 G79 L126
Annotation score1
Binding affinityMOAD: ic50=0.014uM
PDBbind-CN: -logKd/Ki=7.85,IC50=14nM
BindingDB: IC50=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D119 K121 E123 N124 D137 T159
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:2x8e, PDBe:2x8e, PDBj:2x8e
PDBsum2x8e
PubMed20673630
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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