Structure of PDB 5n84 Chain A Binding Site BS01

Receptor Information
>5n84 Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQQVGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPFQQII
NQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAH
PYVQIQ
Ligand information
Ligand ID8Q5
InChIInChI=1S/C20H23N5O/c1-13(2)11-22-18-19-23-12-17(25(19)10-9-21-18)14-3-5-15(6-4-14)20(26)24-16-7-8-16/h3-6,9-10,12-13,16H,7-8,11H2,1-2H3,(H,21,22)(H,24,26)
InChIKeyQTOFVYOMOKYCEQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CNc1c2ncc(n2ccn1)c3ccc(cc3)C(=O)NC4CC4
CACTVS 3.385CC(C)CNc1nccn2c(cnc12)c3ccc(cc3)C(=O)NC4CC4
FormulaC20 H23 N5 O
Name~{N}-cyclopropyl-4-[8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
ChEMBLCHEMBL3410060
DrugBank
ZINCZINC000205323522
PDB chain5n84 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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PDB5n84 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)		K553 I586 M602 G605 N606 L654 I663
Binding residue
(residue number reindexed from 1)		K38 I71 M87 G90 N91 L139 I148
Annotation score1
Binding affinityMOAD: Kd=11nM
PDBbind-CN: -logKd/Ki=7.96,Kd=11nM
BindingDB: IC50=10.0nM
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 T159
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:5n84, PDBe:5n84, PDBj:5n84
PDBsum5n84
PubMed28539250
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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