Structure of PDB 7s1l Chain B Binding Site BS01

Receptor Information
>7s1l 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 ID62J
InChIInChI=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+
InChIKeyYJJNZSNCUYMDTL-WOVMCDHWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COC(=O)C1CCC(CC1)CNCc2cccc(c2)c3ccsc3
CACTVS 3.385COC(=O)[CH]1CC[CH](CC1)CNCc2cccc(c2)c3cscc3
ACDLabs 12.01C1C(C(=O)OC)CCC(C1)CNCc3cc(c2ccsc2)ccc3
CACTVS 3.385COC(=O)[C@H]1CC[C@H](CC1)CNCc2cccc(c2)c3cscc3
FormulaC20 H25 N O2 S
Namemethyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate
ChEMBL
DrugBank
ZINC
PDB chain7s1l Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7s1l Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Resolution1.623 Å
Binding residue
(original residue number in PDB)		F29 G65
Binding residue
(residue number reindexed from 1)		F29 G65
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7s1l, PDBe:7s1l, PDBj:7s1l
PDBsum7s1l
PubMed
UniProtP0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

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