Structure of PDB 2wmq Chain A Binding Site BS01

Receptor Information
>2wmq Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNHE
NVVKFYGHLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHG
IGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPY
VAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKE
KKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
Ligand information
Ligand IDZYQ
InChIInChI=1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)
InChIKeyOYHOEDBNAJPFKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NCCCc2nc(sc12)NC(=O)C
OpenEye OEToolkits 1.6.1CC(=O)Nc1nc2c(s1)C(=O)NCCC2
CACTVS 3.352CC(=O)Nc1sc2C(=O)NCCCc2n1
FormulaC9 H11 N3 O2 S
NameN-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE
ChEMBLCHEMBL562743
DrugBankDB08776
ZINCZINC000008994842
PDB chain2wmq 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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PDB2wmq Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		A36 E85 Y86 L137
Binding residue
(residue number reindexed from 1)		A30 E62 Y63 L114
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D107 K109 E111 N112 D125 T147
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:2wmq, PDBe:2wmq, PDBj:2wmq
PDBsum2wmq
PubMed19572549
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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