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TitleFragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1.
Journal, issue, pagesPLoS ONE, Vol. 12, Page e0173436-e0173436, Year 2017
Publish dateAug 3, 2013 (structure data deposition date)
AuthorsMohanty, B. / Rimmer, K. / McMahon, R.M. / Headey, S.J. / Vazirani, M. / Shouldice, S.R. / Coincon, M. / Tay, S. / Morton, C.J. / Simpson, J.S. ...Mohanty, B. / Rimmer, K. / McMahon, R.M. / Headey, S.J. / Vazirani, M. / Shouldice, S.R. / Coincon, M. / Tay, S. / Morton, C.J. / Simpson, J.S. / Martin, J.L. / Scanlon, M.J.
External linksPLoS ONE / PubMed:28346540
MethodsNMR (solution) / X-ray diffraction
Resolution1.447 Å
Structure data

PDB-2mbt:
NMR study of PaDsbA
Method: SOLUTION NMR

PDB-5dch:
Crystal structure of Pseudomonas aeruginosa DsbA E82I in complex with MIPS-0000851 (3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL-4-AMINE)
Method: X-RAY DIFFRACTION / Resolution: 1.447 Å

PDB-5tlq:
Model structure of the oxidized PaDsbA1 and 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine complex
Method: SOLUTION NMR

Chemicals

ChemComp-1YO:
3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine

ChemComp-GOL:
GLYCEROL

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-HOH:
WATER

Source
  • pseudomonas aeruginosa (bacteria)
KeywordsOXIDOREDUCTASE / DsbA / oxidised / Structural Genomics / thioredoxin fold / oxidised PaDsbA1 / 3-((2-methylbenzyl)thio)-4H-1 / 2 / 4-triazol-4-amine / HADDOCK docking

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