Structure of PDB 5ehy Chain A Binding Site BS01

Receptor Information
>5ehy Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANQVGTVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTPFQQIIN
QISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHP
YVQIQ
Ligand information
Ligand ID5O4
InChIInChI=1S/C16H11N3O/c1-2-4-11(5-3-1)16-14-13(18-19-16)6-8-17-15(14)12-7-9-20-10-12/h1-10H,(H,18,19)
InChIKeyDRFVQTUGIGMXRH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2c3c(ccnc3c4ccoc4)n[nH]2
CACTVS 3.385[nH]1nc2ccnc(c3cocc3)c2c1c4ccccc4
FormulaC16 H11 N3 O
Name4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine
ChEMBLCHEMBL3809487
DrugBank
ZINCZINC000584904774
PDB chain5ehy Chain A Residue 908 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ehy Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		I531 V539 A551 I586 M602 E603 G605 L654
Binding residue
(residue number reindexed from 1)		I17 V25 A37 I72 M88 E89 G91 L140
Annotation score1
Binding affinityMOAD: ic50=0.81uM
PDBbind-CN: -logKd/Ki=6.09,IC50=0.81uM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D133 K135 N138 D150 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:5ehy, PDBe:5ehy, PDBj:5ehy
PDBsum5ehy
PubMed27055065
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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