Structure of PDB 2zjf Chain A Binding Site BS01

Receptor Information
>2zjf Chain A (length=346) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHRILNCRGTRIHAVADSPPDQQGPLVVLLHGFPESWYSWRHQIPALAGA
GYRVVAIDQRGYGRSSKYRVQKAYRIKELVGDVVGVLDSYGAEQAFVVGH
DWGAPVAWTFAWLHPDRCAGVVGISVPFAGRGVIGLPGSPFGERRPSDYH
LELAGPGRVWYQDYFAVQDGIITEIEEDLRGWLLGLTYTVSGEGMMAATK
AAVSMDPIDVIRAGPLCMAEGARLKDAFVYPETMPAWFTEADLDFYTGEF
ERSGFGGPLSFYHNIDNDWHDLADQQGKPLTPPALFIGGQYDVGTIWGAQ
AIERAHEVMPNYRGTHMIADVGHWIQQEAPEETNRLLLDFLGGLRP
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 chain2zjf Chain A Residue 360 [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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PDB2zjf The molecular structure of epoxide hydrolase B from Mycobacterium tuberculosis and its complex with a urea-based inhibitor.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D104 W105 I137 Y164 V193 Y272 H333 W334
Binding residue
(residue number reindexed from 1)		D101 W102 I134 Y161 V190 Y262 H323 W324
Annotation score1
Binding affinityMOAD: ic50=19nM
PDBbind-CN: -logKd/Ki=7.72,IC50=19nM
BindingDB: IC50=19nM
Enzymatic activity
Catalytic site (original residue number in PDB) F36 D104 W105 I127 Y164 Y272 D302 H333
Catalytic site (residue number reindexed from 1) F33 D101 W102 I124 Y161 Y262 D292 H323
Enzyme Commision number 3.3.2.10: soluble epoxide hydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004301 epoxide hydrolase activity
GO:0016787 hydrolase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0009636 response to toxic substance

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2zjf, PDBe:2zjf, PDBj:2zjf
PDBsum2zjf
PubMed18585390
UniProtP95276|EPHB_MYCTO Epoxide hydrolase B (Gene Name=MT1988)

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