Structure of PDB 7cht Chain A Binding Site BS01

Receptor Information
>7cht Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANQMQPDTTSVTVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTP
FQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIP
ELLAHPYVQIQ
Ligand information
Ligand IDFZO
InChIInChI=1S/C23H25N7O3/c1-32-18-11-16(30-8-2-3-19(30)31)4-5-17(18)27-23-28-21-20(14(12-24)13-25-21)22(29-23)26-15-6-9-33-10-7-15/h4-5,11,13,15H,2-3,6-10H2,1H3,(H3,25,26,27,28,29)
InChIKeyGWQWEYUZUSIHAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCOCC4)n2)N5CCCC5=O
OpenEye OEToolkits 2.0.7COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCOCC4)N5CCCC5=O
FormulaC23 H25 N7 O3
Name2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBLCHEMBL5088755
DrugBank
ZINC
PDB chain7cht 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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PDB7cht 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.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I531 A551 M602 E603 C604 G605 I607 D608 S611 L654 I663 P673
Binding residue
(residue number reindexed from 1)		I17 A37 M88 E89 C90 G91 I93 D94 S97 L140 I149 P159
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 T165
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:7cht, PDBe:7cht, PDBj:7cht
PDBsum7cht
PubMed33942608
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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