Structure of PDB 4zij Chain A Binding Site BS01

Receptor Information
>4zij 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 IDSFQ
InChIInChI=1S/C13H10INO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)
InChIKeyPLJIQKJMJAHNRG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Ic1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(cc2)I
CACTVS 3.385OC(=O)c1ccccc1N[S](=O)(=O)c2ccc(I)cc2
FormulaC13 H10 I N O4 S
Name2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid
ChEMBL
DrugBank
ZINCZINC000004757062
PDB chain4zij 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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PDB4zij Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		H32 Q35 F36 P163 T168 M171 F174
Binding residue
(residue number reindexed from 1)		H32 Q35 F36 P163 T168 M171 F174
Annotation score1
Binding affinityMOAD: Kd=565uM
PDBbind-CN: -logKd/Ki=3.25,Kd=565uM
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:4zij, PDBe:4zij, PDBj:4zij
PDBsum4zij
PubMed27778134
UniProtP0AEG4|DSBA_ECOLI Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

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