Structure of PDB 4c4j Chain A Binding Site BS01

Receptor Information
>4c4j Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPDTVGTVNYMPPEAIKDMSSKISPKSDVWSLGCILYYMTYGKT
PFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISI
PELLAHPYVQIQ
Ligand information
Ligand IDX21
InChIInChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
InChIKeyBXKNUXDLZJPPBO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2cc3cnc(Nc4ccc(cc4Cl)c5cncn5C)cc3n2C(=O)OC(C)(C)C
ACDLabs 12.01Clc2cc(c1cncn1C)ccc2Nc5ncc4c(n(c(c3cn(nc3)C)c4)C(=O)OC(C)(C)C)c5
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnn(c3)C)Nc4ccc(cc4Cl)c5cncn5C
FormulaC26 H26 Cl N7 O2
Nametert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
ChEMBLCHEMBL3109945
DrugBank
ZINC
PDB chain4c4j 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

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PDB4c4j Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I531 A551 K553 E571 M602 C604 G605 I607 D608 S611 L654 I663 M671
Binding residue
(residue number reindexed from 1)		I16 A36 K38 E56 M87 C89 G90 I92 D93 S96 L139 I148 M156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=3.0nM
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 T163
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:4c4j, PDBe:4c4j, PDBj:4c4j
PDBsum4c4j
PubMed24256217
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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