Structure of PDB 4c4h Chain A Binding Site BS01

Receptor Information
>4c4h Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLD
SYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKK
KSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFG
IATVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHA
IIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
Ligand information
Ligand ID7RO
InChIInChI=1S/C25H27ClN6O3/c1-25(2,3)35-24(34)32-20(17-13-28-31(6)14-17)10-16-12-27-22(11-21(16)32)29-19-8-7-15(9-18(19)26)23(33)30(4)5/h7-14H,1-6H3,(H,27,29)
InChIKeyKYBALIQJYSWGLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnn(c3)C)Nc4ccc(cc4Cl)C(=O)N(C)C
ACDLabs 12.01O=C(N(C)C)c1ccc(c(Cl)c1)Nc4ncc3c(n(c(c2cn(nc2)C)c3)C(=O)OC(C)(C)C)c4
CACTVS 3.385CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4cnn(C)c4)c(Cl)c1
FormulaC25 H27 Cl N6 O3
Nametert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
ChEMBLCHEMBL3109933
DrugBank
ZINCZINC000095920984
PDB chain4c4h Chain A Residue 1795 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4c4h Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I531 Q541 A551 K553 M602 C604 G605 I607 D608 S611 L654 I663
Binding residue
(residue number reindexed from 1)		I16 Q25 A35 K37 M86 C88 G89 I91 D92 S95 L138 I147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,IC50=6nM
BindingDB: IC50=6.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D131 K133 N136 D148 T153
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:4c4h, PDBe:4c4h, PDBj:4c4h
PDBsum4c4h
PubMed24256217
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

[Back to BioLiP]