Structure of PDB 3vqu Chain A Binding Site BS01

Receptor Information
>3vqu Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEADNQTLD
SYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKK
KSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFG
IANQMQPDGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPFQQI
INQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLA
HPYVQIQT
Ligand information
Ligand IDO22
InChIInChI=1S/C15H15N5O2/c1-2-22-15-11(8-16)12(17)7-13(20-15)19-10-5-3-9(4-6-10)14(18)21/h3-7H,2H2,1H3,(H2,18,21)(H3,17,19,20)
InChIKeyJUNWGTQNFTURHK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N
CACTVS 3.370CCOc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N
ACDLabs 12.01O=C(N)c1ccc(cc1)Nc2nc(OCC)c(C#N)c(c2)N
FormulaC15 H15 N5 O2
Name4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide
ChEMBLCHEMBL2089254
DrugBank
ZINCZINC000084689621
PDB chain3vqu Chain A Residue 909 [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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PDB3vqu Diaminopyridine-based potent and selective mps1 kinase inhibitors binding to an unusual flipped-Peptide conformation.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V539 A551 M602 E603 C604 I607 L654 I663 P673
Binding residue
(residue number reindexed from 1)		V24 A36 M86 E87 C88 I91 L138 I147 P157
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.43,IC50=37nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 D674 T686
Catalytic site (residue number reindexed from 1) D131 K133 N136 D148 D158 T160
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:3vqu, PDBe:3vqu, PDBj:3vqu
PDBsum3vqu
PubMed24900510
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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