Structure of PDB 5n93 Chain A Binding Site BS01

Receptor Information
>5n93 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
GIANQMQPDVGTVNYMPPEAIKDMSKISPKSDVWSLGCILYYMTYGKTPF
QQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPE
LLAHPYVQIQ
Ligand information
Ligand ID8QE
InChIInChI=1S/C17H20N6O/c1-17(2,3)23-16-12(9-18)13(19)8-14(22-16)21-11-6-4-10(5-7-11)15(20)24/h4-8H,1-3H3,(H2,20,24)(H4,19,21,22,23)
InChIKeyXDEFNAWAKYQBQY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N
OpenEye OEToolkits 2.0.6CC(C)(C)Nc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N
FormulaC17 H20 N6 O
Name4-[[4-azanyl-6-(~{tert}-butylamino)-5-cyano-pyridin-2-yl]amino]benzamide
ChEMBLCHEMBL2089255
DrugBank
ZINCZINC000084689624
PDB chain5n93 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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PDB5n93 Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I531 A551 M602 E603 C604 I607 L654 I663 M671
Binding residue
(residue number reindexed from 1)		I16 A36 M87 E88 C89 I92 L139 I148 M156
Annotation score1
Binding affinityMOAD: Kd=2.2nM
PDBbind-CN: -logKd/Ki=8.66,Kd=2.2nM
BindingDB: IC50=6.4nM
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 T162
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:5n93, PDBe:5n93, PDBj:5n93
PDBsum5n93
PubMed28539250
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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