Structure of PDB 7cja Chain A Binding Site BS01

Receptor Information
>7cja Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANQMQPDTVGTVNYMPPEAIKDMSSISPKSDVWSLGCILYYMTYGKT
PFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISI
PELLAHPYVQIQTLE
Ligand information
Ligand IDG0U
InChIInChI=1S/C24H27N7O2/c1-33-19-11-17(31-10-4-7-20(31)32)8-9-18(19)28-24-29-22(26-13-15-5-2-3-6-15)21-16(12-25)14-27-23(21)30-24/h8-9,11,14-15H,2-7,10,13H2,1H3,(H3,26,27,28,29,30)
InChIKeyHNTNJDLDWXMVRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NCC4CCCC4)N5CCCC5=O
CACTVS 3.385COc1cc(ccc1Nc2nc(NCC3CCCC3)c4c([nH]cc4C#N)n2)N5CCCC5=O
FormulaC24 H27 N7 O2
Name4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBLCHEMBL5079244
DrugBank
ZINC
PDB chain7cja 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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PDB7cja 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.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		I531 Q541 A551 M602 E603 C604 G605 N606 I607 D608 S611 L654 I663
Binding residue
(residue number reindexed from 1)		I17 Q27 A37 M88 E89 C90 G91 N92 I93 D94 S97 L140 I149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D133 K135 N138 D150 T164
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:7cja, PDBe:7cja, PDBj:7cja
PDBsum7cja
PubMed33942608
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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