Structure of PDB 8ubq Chain A Binding Site BS01

Receptor Information
>8ubq Chain A (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 IDW9H
InChIInChI=1S/C17H13NO2S/c19-17(20)16-15(13-9-5-2-6-10-13)18-14(21-16)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,19,20)
InChIKeyMKDPSENJELZGTK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1sc(Cc2ccccc2)nc1c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2nc(c(s2)C(=O)O)c3ccccc3
ACDLabs 12.01O=C(O)c1sc(Cc2ccccc2)nc1c1ccccc1
FormulaC17 H13 N O2 S
Name2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8ubq Chain A 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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PDB8ubq Two-mode inhibition of DsbA: combination of two site-specific inhibitors enhances virulence inhibition in Salmonella enterica serovar Typhimurium
Resolution2.001 Å
Binding residue
(original residue number in PDB)		H32 F36 L40 P151 P163 Q164 T168
Binding residue
(residue number reindexed from 1)		H32 F36 L40 P151 P163 Q164 T168
Annotation score1
External links
PDB RCSB:8ubq, PDBe:8ubq, PDBj:8ubq
PDBsum8ubq
PubMed
UniProtP0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

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