Structure of PDB 6tnd Chain A Binding Site BS01

Receptor Information
>6tnd Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPTVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTPFQQIIN
QISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHP
YVQI
Ligand information
Ligand ID8RH
InChIInChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
InChIKeyWNEILUNVMHVMPH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(ccc1C(=O)NC2CC2)c3cnc4n3nc(cc4NCCC(F)(F)F)Oc5ccc(c(c5F)F)OC
CACTVS 3.385COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(n3n2)c4ccc(c(C)c4)C(=O)NC5CC5)c(F)c1F
FormulaC27 H24 F5 N5 O3
NameBAY 1217389
ChEMBLCHEMBL4456085
DrugBank
ZINCZINC000221039372
PDB chain6tnd 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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PDB6tnd Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		I531 G532 Q541 K553 E571 L575 M602 C604 G605 A651 L654 I663 D664 M671 Q672 P673
Binding residue
(residue number reindexed from 1)		I16 G17 Q26 K38 E56 L60 M87 C89 G90 A136 L139 I148 D149 M156 Q157 P158
Annotation score1
Binding affinityBindingDB: IC50=1.000000nM
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 T159
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:6tnd, PDBe:6tnd, PDBj:6tnd
PDBsum6tnd
PubMed32338514
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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