Structure of PDB 7s1l Chain A Binding Site BS01

Receptor Information

>7s1l Chain A (length=188) Species: 83333 (Escherichia coli K-12)

AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKL
PEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQ
TIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGV
PAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK

Ligand information

• Ligand ID: 62J
• InChI: InChI=1S/C20H25NO2S/c1-23-20(22)17-7-5-15(6-8-17)12-21-13-16-3-2-4-18(11-16)19-9-10-24-14-19/h2-4,9-11,14-15,17,21H,5-8,12-13H2,1H3/t15-,17+
• InChIKey: YJJNZSNCUYMDTL-WOVMCDHWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: COC(=O)C1CCC(CC1)CNCc2cccc(c2)c3ccsc3
  CACTVS 3.385: COC(=O)[CH]1CC[CH](CC1)CNCc2cccc(c2)c3cscc3
  ACDLabs 12.01: C1C(C(=O)OC)CCC(C1)CNCc3cc(c2ccsc2)ccc3
  CACTVS 3.385: COC(=O)[C@H]1CC[C@H](CC1)CNCc2cccc(c2)c3cscc3
• Formula: C20 H25 N O2 S
• Name: methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate
• PDB chain: 7s1l Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7s1l Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
• Resolution: 1.623 Å
• Binding residue (original residue number in PDB): H32 Q35 F36 L40 P151 P163 Q164 S169 M171 F174
• Binding residue (residue number reindexed from 1): H32 Q35 F36 L40 P151 P163 Q164 S169 M171 F174
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003756 protein disulfide isomerase activity
• GO:0005515 protein binding
• GO:0015035 protein-disulfide reductase activity
• GO:0015036 disulfide oxidoreductase activity
• GO:0016491 oxidoreductase activity

Biological Process

• GO:0071236 cellular response to antibiotic

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space
• GO:0042597 periplasmic space

External links

• PDB: RCSB:7s1l, PDBe:7s1l, PDBj:7s1l
• PDBsum: 7s1l
• UniProt: P0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)