Structure of PDB 7luj Chain B Binding Site BS01

Receptor Information
>7luj Chain B (length=188) Species: 272560 (Burkholderia pseudomallei K96243) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APVAGKDFEVMKSPQPVSAPAGKVEVIEFFWYGCPHCYEFEPTIEAWVKK
QGDKIAFKRVPVAFRDDFVPHSKLFYALAALGVSEKVTPAVFNAIHKEKN
YLLTPQAQADFLATQGVDKKKFLDAYNSFSVQGQVKQSAELLKNYNIDGV
PTIVVQGKYKTGPAYTNSLEGTAQVLDFLVKQVQDKKL
Ligand information
Ligand IDYCY
InChIInChI=1S/C13H13NO3S/c1-17-12-7-9-13(10-8-12)18(15,16)14-11-5-3-2-4-6-11/h2-10,14H,1H3
InChIKeyGXQBXHZUPPDPLY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)S(=O)(=O)Nc2ccccc2
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)Nc2ccccc2
FormulaC13 H13 N O3 S
Name4-methoxy-~{N}-phenyl-benzenesulfonamide
ChEMBLCHEMBL182454
DrugBank
ZINCZINC000000361736
PDB chain7luj Chain B 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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PDB7luj Identification and characterization of two drug-like fragments that bind to the same cryptic binding pocket of Burkholderia pseudomallei DsbA.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		W40 G42 R74 I104 Y110
Binding residue
(residue number reindexed from 1)		W31 G33 R65 I95 Y101
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:7luj, PDBe:7luj, PDBj:7luj
PDBsum7luj
PubMed34981764
UniProtQ63Y08

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