Structure of PDB 5dch Chain A Binding Site BS01

Receptor Information
>5dch Chain A (length=187) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYTAGKEYVELSSPVPVSQPGKIEVVELFWYGCPHCYAFEPTIVPWSEKL
PADVHFVRLPALFGGIWNVHGQMFLTLISMGVEHDVHNAVFEAIHKEHKK
LATPEEMADFLAGKGVDKEKFLSTYNSFAIKGQMEKAKKLAMAYQVTGVP
TMVVNGKYRFDIGSAGGPEETLKLADYLIEKERAAAK
Ligand information
Ligand ID1YO
InChIInChI=1S/C10H12N4S/c1-8-4-2-3-5-9(8)6-15-10-13-12-7-14(10)11/h2-5,7H,6,11H2,1H3
InChIKeyUVAUEHMNFBWZNL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01S(c1nncn1N)Cc2ccccc2C
CACTVS 3.385
OpenEye OEToolkits 1.7.6		Cc1ccccc1CSc2nncn2N
FormulaC10 H12 N4 S
Name3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
ChEMBLCHEMBL1333252
DrugBank
ZINCZINC000000145819
PDB chain5dch 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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PDB5dch Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1.
Resolution1.447 Å
Binding residue
(original residue number in PDB)		S22 E28 L63 L79 Q137 L144
Binding residue
(residue number reindexed from 1)		S18 E24 L59 L75 Q133 L140
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:5dch, PDBe:5dch, PDBj:5dch
PDBsum5dch
PubMed28346540
UniProtP0C2B2|DSBA_PSEAE Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

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