Structure of PDB 5tlq Chain A Binding Site BS01

Receptor Information
>5tlq Chain A (length=190) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDDYTAGKEYVELSSPVPVSQPGKIEVVELFWYGCPHCYAFEPTIVPWSE
KLPADVHFVRLPALFGGIWNVHGQMFLTLESMGVEHDVHNAVFEAIHKEH
KKLATPEEMADFLAGKGVDKEKFLSTYNSFAIKGQMEKAKKLAMAYQVTG
VPTMVVNGKYRFDIGSAGGPEETLKLADYLIEKERAAAKK
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 chain5tlq 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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PDB5tlq Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1.
ResolutionN/A
Binding residue
(original residue number in PDB)		E28 L63 K140 L144 Y148
Binding residue
(residue number reindexed from 1)		E26 L61 K138 L142 Y146
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015036 disulfide oxidoreductase activity
GO:0016491 oxidoreductase activity
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Cellular Component
External links
PDB RCSB:5tlq, PDBe:5tlq, PDBj:5tlq
PDBsum5tlq
PubMed28346540
UniProtP0C2B2|DSBA_PSEAE Thiol:disulfide interchange protein DsbA (Gene Name=dsbA)

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