Structure of PDB 4bi0 Chain A Binding Site BS01

Receptor Information
>4bi0 Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQQVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQ
ISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPY
VQIQ
Ligand information
Ligand IDZ0W
InChIInChI=1S/C10H7N3/c1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10/h1-6,13H
InChIKeyIADMQABXGAXDPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1cc3c(nc1)c2c(cccc2)n3
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c3c([nH]2)cncn3
CACTVS 3.385[nH]1c2ccccc2c3ncncc13
FormulaC10 H7 N3
Name5H-pyrimido[5,4-b]indole
ChEMBL
DrugBank
ZINC
PDB chain4bi0 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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PDB4bi0 Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		I531 A551 E603 G605 L654
Binding residue
(residue number reindexed from 1)		I16 A36 E88 G90 L139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.23,IC50=58.6uM
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 T159
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:4bi0, PDBe:4bi0, PDBj:4bi0
PDBsum4bi0
PubMed23672464
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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