Structure of PDB 8u59 Chain B Binding Site BS01

Receptor Information
>8u59 Chain B (length=188) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKL
PEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQ
TIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGV
PAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK
Ligand information
Ligand IDSW0
InChIInChI=1S/C11H9FN2O2/c1-7-6-10(14-16-7)11(15)13-9-5-3-2-4-8(9)12/h2-6H,1H3,(H,13,15)
InChIKeyVZLZHRVTOSUIPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(no1)C(=O)Nc2ccccc2F
CACTVS 3.385Cc1onc(c1)C(=O)Nc2ccccc2F
ACDLabs 12.01Cc1cc(no1)C(=O)Nc1ccccc1F
FormulaC11 H9 F N2 O2
NameN-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000008851708
PDB chain8u59 Chain B Residue 201 [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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PDB8u59 Two-mode inhibition of DsbA: combination of two site-specific inhibitors enhances virulence inhibition in Salmonella enterica serovar Typhimurium
Resolution1.77 Å
Binding residue
(original residue number in PDB)		E24 F26 C33 F36 E37 I42 S43 F93 P151 A152 Y178
Binding residue
(residue number reindexed from 1)		E24 F26 C33 F36 E37 I42 S43 F93 P151 A152 Y178
Annotation score1
External links
PDB RCSB:8u59, PDBe:8u59, PDBj:8u59
PDBsum8u59
PubMed
UniProtP0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

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