Structure of PDB 2xey Chain A Binding Site BS01

Receptor Information
>2xey Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEDWDLVQTLGGEVQLAVNRVTEEAVAVKIVDENIKKEICINKMLNHENV
VKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAG
VVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKM
CGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQE
YSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNK
PL
Ligand information
Ligand IDYVQ
InChIInChI=1S/C17H12N6/c1-2-4-14-12(3-1)13(7-18-14)16-8-20-17-9-19-15(10-23(16)17)11-5-21-22-6-11/h1-10,18H,(H,21,22)
InChIKeyZCWUDZOATSSBCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352[nH]1cc(cn1)c2cn3c(cn2)ncc3c4c[nH]c5ccccc45
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(c[nH]2)c3cnc4n3cc(nc4)c5c[nH]nc5
ACDLabs 10.04n1ncc(c1)c4ncc5ncc(c3c2ccccc2nc3)n5c4
FormulaC17 H12 N6
Name3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
ChEMBLCHEMBL1170126
DrugBank
ZINCZINC000053295725
PDB chain2xey Chain A Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xey Design and Evaluation of 3,6-Di(Hetero)Aryl Imidazo[1,2-A]Pyrazines as Inhibitors of Checkpoint and Other Kinases.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L15 V23 C87 G90 L137
Binding residue
(residue number reindexed from 1)		L10 V14 C70 G73 L120
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.19,IC50=6.5uM
BindingDB: IC50=154881662nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D113 K115 E117 N118 D131 T153
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2xey, PDBe:2xey, PDBj:2xey
PDBsum2xey
PubMed20561787
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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