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Structure paper

TitleSmall Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 141, Page 8171-8184, Year 2019
Publish dateJan 8, 2019 (structure data deposition date)
AuthorsPunchi Hewage, A.N.D. / Yao, H. / Nammalwar, B. / Gnanasekaran, K.K. / Lovell, S. / Bunce, R.A. / Eshelman, K. / Phaniraj, S.M. / Lee, M.M. / Peterson, B.R. ...Punchi Hewage, A.N.D. / Yao, H. / Nammalwar, B. / Gnanasekaran, K.K. / Lovell, S. / Bunce, R.A. / Eshelman, K. / Phaniraj, S.M. / Lee, M.M. / Peterson, B.R. / Battaile, K.P. / Reitz, A.B. / Rivera, M.
External linksJ. Am. Chem. Soc. / PubMed:31038945
MethodsX-ray diffraction
Resolution1.45 - 1.9 Å
Structure data

PDB-6nlf:
1.45 A resolution structure of apo BfrB from Pseudomonas aeruginosa
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-6nlg:
1.50 A resolution structure of BfrB (C89S/K96C) from Pseudomonas aeruginosa in complex with a small molecule fragment (analog 1)
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-6nli:
1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 11)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6nlj:
1.65 A resolution structure of Apo BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 12)
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-6nlk:
1.85 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 13)
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-6nll:
1.80 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 14)
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6nlm:
1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 15)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6nln:
1.60 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 16)
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-K:
Unknown entry

ChemComp-HOH:
WATER / Water

ChemComp-KT7:
5-hydroxy-1H-isoindole-1,3(2H)-dione

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE / Heme B

ChemComp-MPD:
(4S)-2-METHYL-2,4-PENTANEDIOL / precipitant*YM / 2-Methyl-2,4-pentanediol

ChemComp-SO4:
SULFATE ION / Sulfate

ChemComp-FE2:
Unknown entry

ChemComp-KTM:
4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM / Polyethylene glycol

ChemComp-KTV:
4-{[(3-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione

ChemComp-KTG:
4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione

ChemComp-KT4:
4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione

ChemComp-KT1:
4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione

ChemComp-KSY:
4-{[3-(3-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione

Source
  • pseudomonas aeruginosa (strain atcc 15692 / pao1 / 1c / prs 101 / lmg 12228) (bacteria)
  • pseudomonas aeruginosa (bacteria)
KeywordsOXIDOREDUCTASE / ELECTRON TRANSPORT / IRON STORAGE / IRON BINDING / IRON MOBILIZATION / PROTEIN-PROTEIN INTERACTION / PROTEIN-PROTEIN INTERACTION INHIBITOR

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