Structure of PDB 6tn9 Chain A Binding Site BS01

Receptor Information
>6tn9 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSNECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADN
QTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSW
LKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKL
IDFGIANVGTVNYMPPEAIKDMKSKISPKSDVWSLGCILYYMTYGKTPFQ
QIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPEL
LAHPYVQIQ
Ligand information
Ligand IDNN5
InChIInChI=1S/C25H25N5O3/c1-16-13-20(14-17(2)23(16)31)19-5-8-22-27-25(28-30(22)15-19)26-21-6-3-18(4-7-21)24(32)29-9-11-33-12-10-29/h3-8,13-15,31H,9-12H2,1-2H3,(H,26,28)
InChIKeySBPRNAZJEHULEN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1O)C)c2ccc3nc(nn3c2)Nc4ccc(cc4)C(=O)N5CCOCC5
CACTVS 3.385Cc1cc(cc(C)c1O)c2ccc3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)nn3c2
FormulaC25 H25 N5 O3
Name[4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone
ChEMBLCHEMBL4646785
DrugBank
ZINC
PDB chain6tn9 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tn9 Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I531 K553 M602 G605 L654
Binding residue
(residue number reindexed from 1)		I19 K41 M90 G93 L142
Annotation score1
Binding affinityBindingDB: IC50=825nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D135 K137 N140 D152 T160
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:6tn9, PDBe:6tn9, PDBj:6tn9
PDBsum6tn9
PubMed32338514
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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