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Structure paper

TitleDevelopment of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 3383-3404, Year 2017
Publish dateJan 31, 2017 (structure data deposition date)
AuthorsWalker, A.L. / Ancellin, N. / Beaufils, B. / Bergeal, M. / Binnie, M. / Bouillot, A. / Clapham, D. / Denis, A. / Haslam, C.P. / Holmes, D.S. ...Walker, A.L. / Ancellin, N. / Beaufils, B. / Bergeal, M. / Binnie, M. / Bouillot, A. / Clapham, D. / Denis, A. / Haslam, C.P. / Holmes, D.S. / Hutchinson, J.P. / Liddle, J. / McBride, A. / Mirguet, O. / Mowat, C.G. / Rowland, P. / Tiberghien, N. / Trottet, L. / Uings, I. / Webster, S.P. / Zheng, X. / Mole, D.J.
External linksJ. Med. Chem. / PubMed:28398044
MethodsX-ray diffraction
Resolution1.71 - 1.82 Å
Structure data

PDB-5mzc:
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-ethoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-5mzi:
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

PDB-5mzk:
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

Chemicals

ChemComp-FAD:
FLAVIN-ADENINE DINUCLEOTIDE / FAD*YM

ChemComp-CL:
Unknown entry

ChemComp-8EQ:
3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-FYK:
3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid

ChemComp-OK1:
3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid

Source
  • pseudomonas fluorescens (bacteria)
KeywordsOXIDOREDUCTASE / KMO

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