Structure of PDB 4cv8 Chain A Binding Site BS01

Receptor Information
>4cv8 Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPFQQIIN
QISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHP
YVQIQ
Ligand information
Ligand ID3D7
InChIInChI=1S/C9H10N4O/c1-13-5-7(4-12-13)6-2-8(10)9(14)11-3-6/h2-5H,10H2,1H3,(H,11,14)
InChIKeyZGGRJKLRPVNTDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		Cn1cc(cn1)C2=CNC(=O)C(=C2)N
ACDLabs 12.01O=C2NC=C(c1cn(nc1)C)C=C2N
FormulaC9 H10 N4 O
Name3-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2(1H)-one
ChEMBLCHEMBL4288628
DrugBank
ZINCZINC000230838197
PDB chain4cv8 Chain A Residue 1795 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cv8 Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition
Resolution3.0 Å
Binding residue
(original residue number in PDB)		M602 E603 C604 G605 L654 I663
Binding residue
(residue number reindexed from 1)		M87 E88 C89 G90 L139 I148
Annotation score1
Binding affinityBindingDB: Ki=94700nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D132 K134 N137 D149 T158
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4cv8, PDBe:4cv8, PDBj:4cv8
PDBsum4cv8
PubMed
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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