Structure of PDB 8u1y Chain A Binding Site BS01

Receptor Information
>8u1y 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 ID5V9
InChIInChI=1S/C17H21NS/c1-2-4-17(5-3-1)18-12-14-6-8-15(9-7-14)16-10-11-19-13-16/h6-11,13,17-18H,1-5,12H2
InChIKeyDWSHMNMYXHMEJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1CCC(CC1)NCc2ccc(cc2)c3cscc3
OpenEye OEToolkits 2.0.4c1cc(ccc1CNC2CCCCC2)c3ccsc3
FormulaC17 H21 N S
Name~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine
ChEMBL
DrugBank
ZINC
PDB chain8u1y 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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PDB8u1y Two-mode inhibition of DsbA: combination of two site-specific inhibitors enhances virulence inhibition in Salmonella enterica serovar Typhimurium
Resolution1.74 Å
Binding residue
(original residue number in PDB)		H32 F36 P163 Q164 T168 F174
Binding residue
(residue number reindexed from 1)		H32 F36 P163 Q164 T168 F174
Annotation score1
External links
PDB RCSB:8u1y, PDBe:8u1y, PDBj:8u1y
PDBsum8u1y
PubMed
UniProtP0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

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