Structure of PDB 3wzj Chain A Binding Site BS01

Receptor Information
>3wzj 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]
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPDGTVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTPFQQI
INQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLA
HPYVQIQ
Ligand information
Ligand IDO43
InChIInChI=1S/C28H36N6O2/c35-28(32-23-10-11-23)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-36-15-13-19)16-26(33-34(25)27)31-22-4-2-1-3-5-22/h6-9,16,18-19,22-23,29H,1-5,10-15,17H2,(H,31,33)(H,32,35)
InChIKeyZOSFYOBMRYUXAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NC1CC1)c2ccc(cc2)c3cnc4n3nc(NC5CCCCC5)cc4NCC6CCOCC6
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cnc3n2nc(cc3NCC4CCOCC4)NC5CCCCC5)C(=O)NC6CC6
ACDLabs 12.01O=C(NC1CC1)c2ccc(cc2)c4cnc5c(NCC3CCOCC3)cc(nn45)NC6CCCCC6
FormulaC28 H36 N6 O2
Name4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide
ChEMBLCHEMBL3410080
DrugBank
ZINCZINC000215991650
PDB chain3wzj 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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PDB3wzj Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I531 Q541 K553 E571 L575 M602 C604 G605 N606 L654 I663 M671 Q672
Binding residue
(residue number reindexed from 1)		I16 Q26 K38 E56 L60 M87 C89 G90 N91 L139 I148 M156 Q157
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.18,IC50=6.6nM
BindingDB: IC50=5.6nM
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
View graph for
Biological Process
External links
PDB RCSB:3wzj, PDBe:3wzj, PDBj:3wzj
PDBsum3wzj
PubMed25625617
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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