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TitleDesign, quality and validation of the EU-OPENSCREEN fragment library poised to a high-throughput screening collection.
Journal, issue, pagesRsc Med Chem, Vol. 15, Page 1176-1188, Year 2024
Publish dateJun 22, 2023 (structure data deposition date)
AuthorsJalencas, X. / Berg, H. / Espeland, L.O. / Sreeramulu, S. / Kinnen, F. / Richter, C. / Georgiou, C. / Yadrykhinsky, V. / Specker, E. / Jaudzems, K. ...Jalencas, X. / Berg, H. / Espeland, L.O. / Sreeramulu, S. / Kinnen, F. / Richter, C. / Georgiou, C. / Yadrykhinsky, V. / Specker, E. / Jaudzems, K. / Miletic, T. / Harmel, R. / Gribbon, P. / Schwalbe, H. / Brenk, R. / Jirgensons, A. / Zaliani, A. / Mestres, J.
External linksRsc Med Chem / PubMed:38665834
MethodsX-ray diffraction
Resolution1.51 - 2.087 Å
Structure data

PDB-8pj0:
Pseudomonas aeruginosa FabF C164A mutant in complex with N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methylbutanamide
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-8r0i:
Pseudomonas aeruginosa FabF C164A in complex with 3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-8r1v:
Pseudomonas aeruginosa FabF C164A in complex with N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide
Method: X-RAY DIFFRACTION / Resolution: 2.087 Å

Chemicals

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-FMT:
FORMIC ACID


ChemComp, No image

ChemComp-ZHX:
Unknown entry

ChemComp-HOH:
WATER


ChemComp, No image

ChemComp-XG7:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL


ChemComp, No image

ChemComp-XJR:
Unknown entry

Source
  • pseudomonas aeruginosa (bacteria)
KeywordsTRANSFERASE / inhibitor / protein-ligand complex / FabF

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