Structure of PDB 5nad Chain A Binding Site BS01

Receptor Information
>5nad Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPDTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPFQQI
INQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLA
HPYVQIQ
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 chain5nad Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5nad Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I531 Q541 E571 I586 M602 C604 G605 A651 L654 I663 M671 P673
Binding residue
(residue number reindexed from 1)		I16 Q26 E56 I71 M87 C89 G90 A136 L139 I148 M156 P158
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.96,Kd=1.1nM
BindingDB: 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 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5nad, PDBe:5nad, PDBj:5nad
PDBsum5nad
PubMed28539250
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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