Structure of PDB 5cw2 Chain A Binding Site BS01

Receptor Information
>5cw2 Chain A (length=319) Species: 1078020 (Mycolicibacterium thermoresistibile ATCC 19527) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPSERSVETNGVRLRLVEAGERGDPLVVLAHGFPELAYSWRHQIPALVDA
GYHVMAPDQRGYGGSSAPEAIEAYDITRLTADLMGLLDDIGAEKAAFIGH
DWGALVVWNAALLYPDRVAAVAGLSVPPVPRSLTRPTEAFRALVGEDNFF
YILYFQEPGVADAELDGDPARTMRRMFGGLTSDPDAAHRMLQPGPAGFID
RLPEPEALPDWLTAEELDHYIAEFTRTGFTGGLNWYRNMDRNWELTEHLA
GATITAPALFLAGAADPVLGFMRPERATEVAVGPYRQVLLDGAGHWVQQE
RPQEVNAALIDFLRGLELQ
Ligand information
Ligand IDBSU
InChIInChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
InChIKeyGWEHVDNNLFDJLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)Nc2ccccc2
ACDLabs 10.04
CACTVS 3.341		O=C(Nc1ccccc1)Nc2ccccc2
FormulaC13 H12 N2 O
Name1,3-DIPHENYLUREA;
DIPHENYLCARBAMIDE
ChEMBLCHEMBL354676
DrugBankDB07496
ZINCZINC000012416741
PDB chain5cw2 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5cw2 The crystal structure of mycobacterial Epoxide Hydrolase A
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D103 W104 L107 Y153 M178 Y238 M241 H297
Binding residue
(residue number reindexed from 1)		D101 W102 L105 Y151 M176 Y236 M239 H295
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F35 H102 D103 W104 L126 S127 Y153 R173 Y238 D268 H297 W298
Catalytic site (residue number reindexed from 1) F33 H100 D101 W102 L124 S125 Y151 R171 Y236 D266 H295 W296
Enzyme Commision number 3.3.2.3: Transferred entry: 3.3.2.9 and 3.3.2.10.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:5cw2, PDBe:5cw2, PDBj:5cw2
PDBsum5cw2
PubMed
UniProtG7CF24

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