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Structure of PDB 4cva Chain A Binding Site BS01

Receptor Information
>4cva 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
FGIANVGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPFQQIIN
QISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHP
YVQIQ
Ligand information
Ligand IDWBI
InChIInChI=1S/C22H22N4O2/c27-21(17-4-6-19(7-5-17)26-12-2-1-3-13-26)25-20-14-18(15-24-22(20)28)16-8-10-23-11-9-16/h4-11,14-15H,1-3,12-13H2,(H,24,28)(H,25,27)
InChIKeyABBVAIMDGQMDHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NC=C(C=C1NC(=O)c2ccc(cc2)N3CCCCC3)c4ccncc4
ACDLabs 12.01O=C2NC=C(c1ccncc1)C=C2NC(=O)c3ccc(cc3)N4CCCCC4
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC2=CC(=CNC2=O)c3ccncc3)N4CCCCC4
FormulaC22 H22 N4 O2
NameN-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)-4-(piperidin-1-yl)benzamide
ChEMBLCHEMBL1765097
DrugBank
ZINCZINC000071316565
PDB chain4cva Chain A Residue 1795 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4cva 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 K553 M602 E603 C604 G605 D608 L654
Binding residue
(residue number reindexed from 1)		I17 A37 K39 M88 E89 C90 G91 D94 L140
Annotation score1
Binding affinityBindingDB: Ki=2900nM
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:4cva, PDBe:4cva, PDBj:4cva
PDBsum4cva
PubMed
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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