Structure of PDB 4qyf Chain A Binding Site BS01

Receptor Information
>4qyf 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]
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICIN
KMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQR
FFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNN
RERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWD
QPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDI
KKDRWYNKPLKKGAPRVTS
Ligand information
Ligand ID3DV
InChIInChI=1S/C17H13N3O3/c18-16-15(10-4-6-11(7-5-10)17(22)23)20-14(9-19-16)12-2-1-3-13(21)8-12/h1-9,21H,(H2,18,19)(H,22,23)
InChIKeySMCZWNHNLRIBBG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)O)c2cnc(c(n2)c3ccc(cc3)C(=O)O)N
CACTVS 3.385Nc1ncc(nc1c2ccc(cc2)C(O)=O)c3cccc(O)c3
ACDLabs 12.01O=C(O)c1ccc(cc1)c2nc(cnc2N)c3cccc(O)c3
FormulaC17 H13 N3 O3
Name4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
ChEMBL
DrugBank
ZINCZINC000219974791
PDB chain4qyf Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qyf Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L15 A36 K38 L84 E85 C87 G90 L137 D148
Binding residue
(residue number reindexed from 1)		L13 A34 K36 L75 E76 C78 G81 L128 D139
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D121 K123 E125 N126 D139 T161
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:4qyf, PDBe:4qyf, PDBj:4qyf
PDBsum4qyf
PubMed25453805
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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