Structure of PDB 8ubq Chain B Binding Site BS01

Receptor Information

>8ubq 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 ID

SW0

InChI

InChI=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)

InChIKey

VZLZHRVTOSUIPW-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(no1)C(=O)Nc2ccccc2F
CACTVS 3.385	Cc1onc(c1)C(=O)Nc2ccccc2F
ACDLabs 12.01	Cc1cc(no1)C(=O)Nc1ccccc1F

Formula

C11 H9 F N2 O2

Name

N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide

PDB chain

8ubq Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	8ubq Two-mode inhibition of DsbA: combination of two site-specific inhibitors enhances virulence inhibition in Salmonella enterica serovar Typhimurium
Resolution	2.001 Å
Binding residue (original residue number in PDB)	E24 F26 C33 F36 E37 I42 S43 W76 F93 P151 A152 Y178
Binding residue (residue number reindexed from 1)	E24 F26 C33 F36 E37 I42 S43 W76 F93 P151 A152 Y178
Annotation score	1

External links

PDB	RCSB:8ubq, PDBe:8ubq, PDBj:8ubq
PDBsum	8ubq
PubMed
UniProt	P0AEG4\|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

[Back to BioLiP]