Structure of PDB 3wzk Chain A Binding Site BS01

Receptor Information
>3wzk Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPDGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPFQQ
IINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELL
AHPYVQIQ
Ligand information
Ligand IDO23
InChIInChI=1S/C21H19N5OS/c27-21(25-16-7-8-16)15-5-3-14(4-6-15)18-13-24-20-19(22-9-10-26(18)20)23-12-17-2-1-11-28-17/h1-6,9-11,13,16H,7-8,12H2,(H,22,23)(H,25,27)
InChIKeyYUHKXKGPLTYXSO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(sc1)CNc2c3ncc(n3ccn2)c4ccc(cc4)C(=O)NC5CC5
ACDLabs 12.01O=C(NC1CC1)c2ccc(cc2)c3cnc4c(nccn34)NCc5sccc5
CACTVS 3.385O=C(NC1CC1)c2ccc(cc2)c3cnc4n3ccnc4NCc5sccc5
FormulaC21 H19 N5 O S
NameN-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
ChEMBLCHEMBL3410069
DrugBank
ZINCZINC000200237140
PDB chain3wzk 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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PDB3wzk Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I531 Q541 K553 E571 M602 C604 G605 N606 L654 I663
Binding residue
(residue number reindexed from 1)		I16 Q26 K38 E56 M87 C89 G90 N91 L139 I148
Annotation score1
Binding affinityMOAD: ic50=58nM
PDBbind-CN: -logKd/Ki=7.24,IC50=58nM
BindingDB: IC50=561nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 D674 T686
Catalytic site (residue number reindexed from 1) D132 K134 N137 D149 D159 T161
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
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Biological Process
External links
PDB RCSB:3wzk, PDBe:3wzk, PDBj:3wzk
PDBsum3wzk
PubMed25625617
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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