Structure of PDB 2xf0 Chain A Binding Site BS01

Receptor Information
>2xf0 Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFVEDWDLVQTLGEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNHENV
VKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVV
YLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCG
TLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYS
DWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
K
Ligand information
Ligand ID4UB
InChIInChI=1S/C15H11N5/c1-2-4-11(5-3-1)14-8-17-15-9-16-13(10-20(14)15)12-6-18-19-7-12/h1-10H,(H,18,19)
InChIKeyYCLNNSSAFUQKBC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352[nH]1cc(cn1)c2cn3c(cn2)ncc3c4ccccc4
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2cnc3n2cc(nc3)c4c[nH]nc4
ACDLabs 10.04n3cc2ncc(c1ccccc1)n2cc3c4cnnc4
FormulaC15 H11 N5
Name3-PHENYL-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
ChEMBLCHEMBL1172464
DrugBank
ZINCZINC000053293742
PDB chain2xf0 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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PDB2xf0 Design and Evaluation of 3,6-Di(Hetero)Aryl Imidazo[1,2-A]Pyrazines as Inhibitors of Checkpoint and Other Kinases.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L15 V23 Y86 C87 G90 L137
Binding residue
(residue number reindexed from 1)		L12 V15 Y67 C68 G71 L118
Annotation score1
Binding affinityMOAD: ic50=30uM
PDBbind-CN: -logKd/Ki=4.52,IC50=30uM
BindingDB: IC50=33113112nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D111 K113 E115 N116 D129 T151
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
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Biological Process
External links
PDB RCSB:2xf0, PDBe:2xf0, PDBj:2xf0
PDBsum2xf0
PubMed20561787
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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