Structure of PDB 5eho Chain A Binding Site BS01

Receptor Information
>5eho Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPDVGTVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTPFQQ
IINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELL
AHPYVQIQ
Ligand information
Ligand ID5O1
InChIInChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
InChIKeyDIBCUQSRSKMAFL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1Nc2ncc3ccnc(NC4CCCCC4)c3n2)c5cnn(C)c5
OpenEye OEToolkits 2.0.4Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3)NC5CCCCC5
FormulaC24 H27 N7 O
Name~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
ChEMBLCHEMBL3808500
DrugBank
ZINCZINC000207617169
PDB chain5eho 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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PDB5eho Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
Resolution2.18 Å
Binding residue
(original residue number in PDB)		I531 A551 M602 C604 G605 N606 I607 D608 S611 L654 P673
Binding residue
(residue number reindexed from 1)		I16 A36 M87 C89 G90 N91 I92 D93 S96 L139 P158
Annotation score1
Binding affinityBindingDB: IC50=9.00nM,Ki=1.3nM
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:5eho, PDBe:5eho, PDBj:5eho
PDBsum5eho
PubMed
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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