Structure of PDB 6tnb Chain A Binding Site BS01

Receptor Information
>6tnb Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLD
SYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKK
KSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFG
IANGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPFQQIINQIS
KLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQ
IQ
Ligand information
Ligand ID8QW
InChIInChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1
InChIKeyNRJKIOCCERLIDG-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)F)C(=O)Nc2ccc(cc2)c3ccc4nc(nn4c3)Nc5ccc(cc5OC)S(=O)(=O)C
OpenEye OEToolkits 2.0.6C[C@H](c1ccc(cc1)F)C(=O)Nc2ccc(cc2)c3ccc4nc(nn4c3)Nc5ccc(cc5OC)S(=O)(=O)C
CACTVS 3.385COc1cc(ccc1Nc2nn3cc(ccc3n2)c4ccc(NC(=O)[CH](C)c5ccc(F)cc5)cc4)[S](C)(=O)=O
CACTVS 3.385COc1cc(ccc1Nc2nn3cc(ccc3n2)c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)[S](C)(=O)=O
FormulaC29 H26 F N5 O4 S
Name(2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
ChEMBLCHEMBL4303241
DrugBank
ZINCZINC000206769279
PDB chain6tnb 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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PDB6tnb Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		I531 A551 K553 Y568 M600 M602 C604 G605 N606 L654 I663 A668
Binding residue
(residue number reindexed from 1)		I15 A35 K37 Y52 M84 M86 C88 G89 N90 L138 I147 A152
Annotation score1
Binding affinityBindingDB: IC50=<1.000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D131 K133 N136 D148 T155
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:6tnb, PDBe:6tnb, PDBj:6tnb
PDBsum6tnb
PubMed32338514
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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