Structure of PDB 4c4g Chain A Binding Site BS01

Receptor Information
>4c4g Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIAVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQIS
KLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQ
IQ
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 chain4c4g Chain A Residue 1796 [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]
PDB4c4g Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
Resolution2.65 Å
Binding residue
(original residue number in PDB)		I531 A551 K553 I586 M602 C604 G605 S611 L654 I663
Binding residue
(residue number reindexed from 1)		I17 A37 K39 I72 M88 C90 G91 S97 L140 I149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,IC50=0.006uM
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) D133 K135 N138 D150 T157
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:4c4g, PDBe:4c4g, PDBj:4c4g
PDBsum4c4g
PubMed24256217
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

[Back to BioLiP]