Structure of PDB 4bi1 Chain A Binding Site BS01

Receptor Information
>4bi1 Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLD
SYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKK
KSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFG
IANQVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQIS
KLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQ
IQ
Ligand information
Ligand IDZO6
InChIInChI=1S/C10H6N2S/c1-3-11-6-8-7(1)5-12-9-2-4-13-10(8)9/h1-6H
InChIKeyNKBQKUDYRMOAKU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cncc2c1cnc3c2scc3
CACTVS 3.385s1ccc2ncc3ccncc3c12
ACDLabs 12.01n2cc1ccncc1c3sccc23
FormulaC10 H6 N2 S
Namethieno[3,2-c][2,6]naphthyridine
ChEMBL
DrugBank
ZINCZINC000000481000
PDB chain4bi1 Chain A Residue 1797 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4bi1 Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I531 G605 L654
Binding residue
(residue number reindexed from 1)		I16 G89 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.16,IC50=69.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D131 K133 N136 D148 T157
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bi1, PDBe:4bi1, PDBj:4bi1
PDBsum4bi1
PubMed23672464
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

[Back to BioLiP]