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Structure paper

TitleComprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
Journal, issue, pagesJ. Med. Chem., Vol. 51, Page 2502-2511, Year 2008
Publish dateMay 8, 2007 (structure data deposition date)
AuthorsBabaoglu, K. / Simeonov, A. / Irwin, J.J. / Nelson, M.E. / Feng, B. / Thomas, C.J. / Cancian, L. / Costi, M.P. / Maltby, D.A. / Jadhav, A. ...Babaoglu, K. / Simeonov, A. / Irwin, J.J. / Nelson, M.E. / Feng, B. / Thomas, C.J. / Cancian, L. / Costi, M.P. / Maltby, D.A. / Jadhav, A. / Inglese, J. / Austin, C.P. / Shoichet, B.K.
External linksJ. Med. Chem. / PubMed:18333608
MethodsX-ray diffraction
Resolution1.8 - 2 Å
Structure data

PDB-2pu2:
AmpC beta-lactamase with bound Phthalamide inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-2pu4:
AmpC beta-lacamase with bound covalent oxadiazole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-2r9w:
AmpC beta-lactamase with bound Phthalamide inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-2r9x:
AmpC beta-lactamase with bound Phthalamide inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-PO4:
PHOSPHATE ION

ChemComp-DK2:
2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID

ChemComp-HOH:
WATER

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

ChemComp-OX6:
TERT-BUTYL [(1R)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPYL]CARBAMATE

ChemComp-SO4:
SULFATE ION

ChemComp-OX7:
TERT-BUTYL [(1S)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPYL]CARBAMATE

ChemComp-23C:
2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

ChemComp-WH6:
2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Source
  • escherichia coli (E. coli)
KeywordsHYDROLASE / AmpC beta-lacamase phthalamide / AmpC beta-lactamase oxadiazole / AmpC beta lactamase / Pthalamide / Antibiotic resistance / AmpC beta-lactamase

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