Structure of PDB 5n7v Chain A Binding Site BS01

Receptor Information
>5n7v Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPDSQVGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTP
FQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIP
ELLAHPYVQIQ
Ligand information
Ligand ID8PT
InChIInChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyOVJBNYKNHXJGSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)[nH]cn3)N5CCOCC5
CACTVS 3.385Cc1cc(ccc1Nc2nc(NC3CCCCC3)c4[nH]cnc4n2)N5CCOCC5
FormulaC22 H29 N7 O
Name~{N}6-cyclohexyl-~{N}2-(2-methyl-4-morpholin-4-yl-phenyl)-7~{H}-purine-2,6-diamine
ChEMBLCHEMBL2047943
DrugBank
ZINCZINC000068246140
PDB chain5n7v 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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PDB5n7v Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		I531 V539 A551 I586 C604 G605 L654 P673
Binding residue
(residue number reindexed from 1)		I16 V24 A36 I71 C89 G90 L139 P158
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.77,Kd=1.7nM
BindingDB: IC50=1.8nM
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
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Biological Process
External links
PDB RCSB:5n7v, PDBe:5n7v, PDBj:5n7v
PDBsum5n7v
PubMed28539250
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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