Structure of PDB 4c4e Chain A Binding Site BS01

Receptor Information
>4c4e 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]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPQVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQI
INQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLA
HPYVQIQ
Ligand information
Ligand ID4T9
InChIInChI=1S/C18H17N5O2/c1-24-16-4-3-13(6-17(16)25-2)22-18-7-15-11(8-19-18)5-14(23-15)12-9-20-21-10-12/h3-10,23H,1-2H3,(H,19,22)(H,20,21)
InChIKeyUIEXDKQSWATHMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1ccc(cc1OC)Nc4ncc3c(nc(c2cnnc2)c3)c4)C
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)Nc2cc3c(cc([nH]3)c4c[nH]nc4)cn2
CACTVS 3.385COc1ccc(Nc2cc3[nH]c(cc3cn2)c4c[nH]nc4)cc1OC
FormulaC18 H17 N5 O2
NameN-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
ChEMBLCHEMBL3109932
DrugBank
ZINCZINC000095921332
PDB chain4c4e Chain A Residue 1796 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c4e Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I531 A551 K553 I586 E603 G605 L654
Binding residue
(residue number reindexed from 1)		I16 A36 K38 I71 E88 G90 L139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.60,IC50=0.025uM
BindingDB: IC50=25nM
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 T162
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4c4e, PDBe:4c4e, PDBj:4c4e
PDBsum4c4e
PubMed24256217
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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