Structure of PDB 4cv9 Chain A Binding Site BS01

Receptor Information
>4cv9 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]
FQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANVGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPFQQIIN
QISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHP
YVQIQ
Ligand information
Ligand IDW2K
InChIInChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)19-4-2-17(3-5-19)21(28)25-20-14-18(15-24-22(20)29)16-6-8-23-9-7-16/h2-9,14-15H,10-13H2,1H3,(H,24,29)(H,25,28)
InChIKeyGPWFEKSGAWXQOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2NC=C(c1ccncc1)C=C2NC(=O)c3ccc(cc3)N4CCN(C)CC4
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4
FormulaC22 H23 N5 O2
Name4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide
ChEMBLCHEMBL4286130
DrugBank
ZINCZINC000035996921
PDB chain4cv9 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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PDB4cv9 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
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I531 A551 M602 E603 C604 N606 I607 D608 L654
Binding residue
(residue number reindexed from 1)		I17 A37 M88 E89 C90 N92 I93 D94 L140
Annotation score1
Binding affinityBindingDB: Ki=4800nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D133 K135 N138 D150 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:4cv9, PDBe:4cv9, PDBj:4cv9
PDBsum4cv9
PubMed
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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