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Structure paper

TitleCrystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Journal, issue, pagesPlos One, Vol. 7, Page e43965-e43965, Year 2012
Publish dateMar 17, 2011 (structure data deposition date)
AuthorsFlanagan, J.U. / Yosaatmadja, Y. / Teague, R.M. / Chai, M.Z. / Turnbull, A.P. / Squire, C.J.
External linksPlos One / PubMed:22937138
MethodsX-ray diffraction
Resolution1.65 - 2.3 Å
Structure data

PDB-3r43:
AKR1C3 complexed with mefenamic acid
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3r58:
AKR1C3 complex with naproxen
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3r6i:
AKR1C3 complex with meclofenamic acid
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3r7m:
AKR1C3 complex with sulindac
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3r8g:
AKR1C3 complex with ibuprofen
Method: X-RAY DIFFRACTION / Resolution: 1.799 Å

PDB-3r8h:
AKR1C3 complex with zomepirac
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3r94:
AKR1C3 complex with flurbiprofen
Method: X-RAY DIFFRACTION / Resolution: 2.013 Å

PDB-3ufy:
AKR1C3 complex with R-naproxen
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3ug8:
AKR1C3 complex with indomethacin at pH 7.5
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-3ugr:
AKR1C3 complex with indomethacin at pH 6.8
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-ID8:
2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID / antiinflammatory*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-NPS:
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid / antiinflammatory*YM

ChemComp-JMS:
2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid / antiinflammatory, inhibitor*YM

ChemComp-SUZ:
[(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid / antiinflammatory*YM

ChemComp-IZP:
(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid

ChemComp-ZOM:
[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid / antiinflammatory*YM

ChemComp-FLR:
(2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid / antiinflammatory*YM

ChemComp-NPX:
(2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid

ChemComp-IMN:
INDOMETHACIN / medication, antiinflammatory*YM

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

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / TIM barrel / aldo-keto reductase / nitro reductase / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / OXIDOREDUCTASE / ibuprofen / zomepirac / flurbiprofen / multiple small molecules / many small molecules / hormones / prostaglandins / multiple small moelcules / NSAIDs

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