Structure of PDB 2yex Chain A Binding Site BS01

Receptor Information
>2yex Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPEN
IKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIG
MPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGL
ATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAM
LAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPS
ARITIPDIKKDRWYNKPLK
Ligand information
Ligand IDYEX
InChIInChI=1S/C15H12N4O/c1-9-7-14-17-18-15(20)19(14)13-8-10(4-5-11(9)13)12-3-2-6-16-12/h2-8,16H,1H3,(H,18,20)
InChIKeyXHMYMTXQNURDOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccc[nH]4
CACTVS 3.370CC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4
ACDLabs 12.01O=C1N2c4c(C(=CC2=NN1)C)ccc(c3cccn3)c4
FormulaC15 H12 N4 O
Name5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
ChEMBLCHEMBL1223526
DrugBank
ZINCZINC000058582638
PDB chain2yex Chain A Residue 1278 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yex Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		L15 V23 A36 E85 Y86 C87 G90 L137
Binding residue
(residue number reindexed from 1)		L14 V22 A35 E84 Y85 C86 G89 L136
Annotation score1
Binding affinityMOAD: ic50=0.0001uM
PDBbind-CN: -logKd/Ki=10.00,IC50=0.1nM
BindingDB: IC50=0.100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 T169
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:2yex, PDBe:2yex, PDBj:2yex
PDBsum2yex
PubMed22342147
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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