Structure of PDB 7chm Chain A Binding Site BS01

Receptor Information
>7chm Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPDTVGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPF
QQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPE
LLAHPYVQIQ
Ligand information
Ligand IDFZF
InChIInChI=1S/C25H29N7O3/c1-34-20-13-16(24(33)32-9-11-35-12-10-32)7-8-19(20)29-25-30-22-21(17(14-26)15-27-22)23(31-25)28-18-5-3-2-4-6-18/h7-8,13,15,18H,2-6,9-12H2,1H3,(H3,27,28,29,30,31)
InChIKeyIOKQAXDJAARNRZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)C(=O)N5CCOCC5
OpenEye OEToolkits 2.0.7COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4)C(=O)N5CCOCC5
FormulaC25 H29 N7 O3
Name4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBLCHEMBL5092617
DrugBank
ZINC
PDB chain7chm Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7chm X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		I531 A551 M602 G605 I607 D608 L654 I663 P673
Binding residue
(residue number reindexed from 1)		I16 A36 M87 G90 I92 D93 L139 I148 P158
Annotation score1
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 T163
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:7chm, PDBe:7chm, PDBj:7chm
PDBsum7chm
PubMed33942608
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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