Structure of PDB 5ei2 Chain A Binding Site BS01

Receptor Information
>5ei2 Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPFQQII
NQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAH
PYVQIQ
Ligand information
Ligand ID5O7
InChIInChI=1S/C19H18N6O2/c1-25-11-13(10-22-25)17-18-12(6-7-20-17)9-21-19(24-18)23-15-5-4-14(26-2)8-16(15)27-3/h4-11H,1-3H3,(H,21,23,24)
InChIKeyYOEFXWPAQVJLHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c(OC)c1
OpenEye OEToolkits 2.0.4Cn1cc(cn1)c2c3c(ccn2)cnc(n3)Nc4ccc(cc4OC)OC
FormulaC19 H18 N6 O2
Name~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
ChEMBLCHEMBL3810175
DrugBank
ZINCZINC000584905042
PDB chain5ei2 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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PDB5ei2 Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		I531 M602 C604 G605 N606 I607 D608 L654
Binding residue
(residue number reindexed from 1)		I16 M87 C89 G90 N91 I92 D93 L139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.34,IC50=0.046uM
BindingDB: IC50=4840nM
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 T159
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:5ei2, PDBe:5ei2, PDBj:5ei2
PDBsum5ei2
PubMed27055065
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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