Structure of PDB 2wms Chain A Binding Site BS01

Receptor Information
>2wms Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDWDLVQTLGEVQLAVNRVTEEAVAVKINIKKEICINKMLNHENVVKFYG
HRQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGIT
HRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPE
LLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTY
LNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK
Ligand information
Ligand IDZYS
InChIInChI=1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)
InChIKeyKEHNGAHNKVLUSC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)(C)Nc1sc(c(N)n1)C(=O)c2ccccc2
ACDLabs 10.04O=C(c1sc(nc1N)NC(C)(C)C)c2ccccc2
OpenEye OEToolkits 1.6.1CC(C)(C)Nc1nc(c(s1)C(=O)c2ccccc2)N
FormulaC14 H17 N3 O S
Name[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
ChEMBLCHEMBL570537
DrugBankDB08778
ZINCZINC000001398629
PDB chain2wms 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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PDB2wms Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L15 A36 Y86 C87 G90 L137
Binding residue
(residue number reindexed from 1)		L9 A25 Y59 C60 G63 L110
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D103 K105 E107 N108 D121 T143
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:2wms, PDBe:2wms, PDBj:2wms
PDBsum2wms
PubMed19572549
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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