Structure of PDB 5n9s Chain A Binding Site BS01

Receptor Information
>5n9s Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPDSQVGTVNYMPPEAIKDKISPKSDVWSLGCILYYMTYGKTPF
QQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPE
LLAHPYVQIQ
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 chain5n9s 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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PDB5n9s Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I531 A551 K553 Y568 M600 M602 G605 N606 L654 I663
Binding residue
(residue number reindexed from 1)		I16 A36 K38 Y53 M85 M87 G90 N91 L139 I148
Annotation score1
Binding affinityMOAD: Kd=2.4nM
PDBbind-CN: -logKd/Ki=8.62,Kd=2.4nM
BindingDB: IC50=<1.000nM
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 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
View graph for
Biological Process
External links
PDB RCSB:5n9s, PDBe:5n9s, PDBj:5n9s
PDBsum5n9s
PubMed28539250
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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