Structure of PDB 5ei6 Chain A Binding Site BS01

Receptor Information
>5ei6 Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPDKDSQVGTVNYMPPEAIKDMSKISPKSDVWSLGCILYYMTYG
KTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRI
SIPELLAHPYVQIQ
Ligand information
Ligand ID5OQ
InChIInChI=1S/C21H20N4O2/c1-25-13-15(12-23-25)17-6-4-5-14-11-22-21(10-18(14)17)24-19-8-7-16(26-2)9-20(19)27-3/h4-13H,1-3H3,(H,22,24)
InChIKeySEROCBXXHACDIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(Nc2cc3c(cccc3c4cnn(C)c4)cn2)c(OC)c1
OpenEye OEToolkits 2.0.4Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4ccc(cc4OC)OC
FormulaC21 H20 N4 O2
Name~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine
ChEMBLCHEMBL3809446
DrugBank
ZINCZINC000207610643
PDB chain5ei6 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ei6 Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		I531 M602 G605 N606 I607 D608 L654 I663 P673
Binding residue
(residue number reindexed from 1)		I16 M87 G90 N91 I92 D93 L139 I148 P158
Annotation score1
Binding affinityMOAD: ic50=0.099uM
PDBbind-CN: -logKd/Ki=7.00,IC50=0.099uM
BindingDB: IC50=74nM
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 T166
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:5ei6, PDBe:5ei6, PDBj:5ei6
PDBsum5ei6
PubMed27055065
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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