Structure of PDB 5ehl Chain A Binding Site BS01

Receptor Information
>5ehl 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]
FQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANVGTVNYMPPEAIKDMSKISPKSDVWSLGCILYYMTYGKTPFQQII
NQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAH
PYVQIQTH
Ligand information
Ligand ID0SQ
InChIInChI=1S/C15H20N4O/c1-10-5-7-11(8-6-10)19-13(17-14(16)20)9-12(18-19)15(2,3)4/h5-9H,1-4H3,(H3,16,17,20)
InChIKeyPXDGOKVFTJDAPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C
FormulaC15 H20 N4 O
Name1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
ChEMBLCHEMBL5279965
DrugBank
ZINCZINC000095921128
PDB chain5ehl 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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PDB5ehl Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
Resolution2.66 Å
Binding residue
(original residue number in PDB)		G605 D608 L654
Binding residue
(residue number reindexed from 1)		G91 D94 L140
Annotation score1
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 T158
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:5ehl, PDBe:5ehl, PDBj:5ehl
PDBsum5ehl
PubMed
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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