Structure of PDB 5ap2 Chain A Binding Site BS01

Receptor Information
>5ap2 Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPDGTVNYMPPEAIKDMSPKSDVWSLGCILYYMTYGKTPFQQII
NQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAH
PYVQIQ
Ligand information
Ligand IDPWU
InChIInChI=1S/C26H27N7O2/c1-16(2)35-26(34)33-22(20-13-29-31(4)15-20)10-19-12-28-25(11-23(19)33)30-21-8-6-18(7-9-21)24-14-27-17(3)32(24)5/h6-16H,1-5H3,(H,28,30)
InChIKeyQKSPDHVBPRPUFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ncc(n1C)c2ccc(cc2)Nc3cc4c(cc(n4C(=O)OC(C)C)c5cnn(c5)C)cn3
CACTVS 3.385CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5
FormulaC26 H27 N7 O2
NameISOPROPYL 6-((4-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)PHENYL)AMINO)-2-(1-METHYL-1H-PYRAZOL-4-YL)-1H-PYRROLO[3,2-C]PYRIDINE-1-CARBOXYLATE
ChEMBL
DrugBank
ZINCZINC000203654395
PDB chain5ap2 Chain A Residue 1795 [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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PDB5ap2 Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I531 A551 K553 I586 M602 C604 G605 N606 I607 L654 I663 P673
Binding residue
(residue number reindexed from 1)		I16 A36 K38 I71 M87 C89 G90 N91 I92 L139 I148 P158
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.48,IC50=3.3nM
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 T161
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
View graph for
Biological Process
External links
PDB RCSB:5ap2, PDBe:5ap2, PDBj:5ap2
PDBsum5ap2
PubMed26202014
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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