Structure of PDB 7clh Chain A Binding Site BS01

Receptor Information
>7clh 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
GIANQMQPDVGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPFQ
QIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPEL
LAHPYVQIQT
Ligand information
Ligand IDG5C
InChIInChI=1S/C19H19N7O2/c1-21-17-16-11(9-20)10-22-18(16)25-19(24-17)23-13-6-5-12(8-14(13)28-2)26-7-3-4-15(26)27/h5-6,8,10H,3-4,7H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyMOBTUTZGYGGLCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)N4CCCC4=O)C#N
CACTVS 3.385CNc1nc(Nc2ccc(cc2OC)N3CCCC3=O)nc4[nH]cc(C#N)c14
FormulaC19 H19 N7 O2
Name2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBLCHEMBL5092259
DrugBank
ZINC
PDB chain7clh 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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PDB7clh 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.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I531 V539 Q541 A551 M602 G605 L654
Binding residue
(residue number reindexed from 1)		I16 V24 Q26 A36 M87 G90 L139
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 T162
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:7clh, PDBe:7clh, PDBj:7clh
PDBsum7clh
PubMed33942608
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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