Structure of PDB 4bi2 Chain A Binding Site BS01

Receptor Information
>4bi2 Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQI
SKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYV
QIQ
Ligand information
Ligand IDZO8
InChIInChI=1S/C10H6N2S/c1-3-11-5-7-6-12-10-9(8(1)7)2-4-13-10/h1-6H
InChIKeyQHMIKZNQCBVQNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cncc2c1c3ccsc3nc2
ACDLabs 12.01n2cc1cnccc1c3c2scc3
CACTVS 3.385s1ccc2c1ncc3cnccc23
FormulaC10 H6 N2 S
Namethieno[2,3-c][2,7]naphthyridine
ChEMBL
DrugBank
ZINCZINC000000481002
PDB chain4bi2 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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PDB4bi2 Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors.
Resolution3.11 Å
Binding residue
(original residue number in PDB)		I531 M602 G605 L654
Binding residue
(residue number reindexed from 1)		I16 M87 G90 L139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.03,IC50=94.1uM
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:4bi2, PDBe:4bi2, PDBj:4bi2
PDBsum4bi2
PubMed23672464
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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