Structure of PDB 5eh0 Chain A Binding Site BS01

Receptor Information
>5eh0 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
GIANQMQPDGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPFQQ
IINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELL
AHPYVQIQ
Ligand information
Ligand ID5NW
InChIInChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
InChIKeyWSTCEYSBWKYEDE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)(C)CNc1c2c(ccn1)cnc(n2)Nc3ccc(cc3OC)c4cnn(c4)C
CACTVS 3.385COc1cc(ccc1Nc2ncc3ccnc(NCC(C)(C)C)c3n2)c4cnn(C)c4
FormulaC23 H27 N7 O
NameN2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
ChEMBLCHEMBL3809252
DrugBank
ZINCZINC000207627959
PDB chain5eh0 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5eh0 Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		I531 G605 N606 I607 D608 S611 L654 M671
Binding residue
(residue number reindexed from 1)		I16 G90 N91 I92 D93 S96 L139 M156
Annotation score1
Binding affinityMOAD: Ki=0.0005uM
PDBbind-CN: -logKd/Ki=7.74,IC50=0.018uM
BindingDB: IC50=140nM,Ki=0.440000nM
Enzymatic activity
Catalytic site (original residue number in PDB) S646 D647 K649 P650 N652 D664 D674 T686
Catalytic site (residue number reindexed from 1) S131 D132 K134 P135 N137 D149 D159 T161
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:5eh0, PDBe:5eh0, PDBj:5eh0
PDBsum5eh0
PubMed27055065
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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