Structure of PDB 4bhz Chain A Binding Site BS01

Receptor Information
>4bhz Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSY
RNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKS
IDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIA
NQQVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQISK
LHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQI
Q
Ligand information
Ligand IDZ0B
InChIInChI=1S/C10H6N2S/c1-3-11-6-9-7(1)5-12-10-8(9)2-4-13-10/h1-6H
InChIKeyVATAXIZKQYLONB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cncc2c1cnc3c2ccs3
ACDLabs 12.01n2cc1ccncc1c3c2scc3
CACTVS 3.385s1ccc2c1ncc3ccncc23
FormulaC10 H6 N2 S
Namethieno[2,3-c][2,6]naphthyridine
ChEMBL
DrugBank
ZINC
PDB chain4bhz Chain A Residue 1797 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bhz Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		I531 G605 L654
Binding residue
(residue number reindexed from 1)		I16 G87 L136
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.27,IC50=53.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D129 K131 N134 D146 T156
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:4bhz, PDBe:4bhz, PDBj:4bhz
PDBsum4bhz
PubMed23672464
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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