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TitleDiscovery of 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}-1-pyrrolidinyl]butanoic acid (DG-051) as a novel leukotriene A4 hydrolase inhibitor of leukotriene B4 biosynthesis.
Journal, issue, pagesJ. Med. Chem., Vol. 53, Page 573-585, Year 2010
Publish dateDec 8, 2008 (structure data deposition date)
AuthorsSandanayaka, V. / Mamat, B. / Mishra, R.K. / Winger, J. / Krohn, M. / Zhou, L.M. / Keyvan, M. / Enache, L. / Sullins, D. / Onua, E. ...Sandanayaka, V. / Mamat, B. / Mishra, R.K. / Winger, J. / Krohn, M. / Zhou, L.M. / Keyvan, M. / Enache, L. / Sullins, D. / Onua, E. / Zhang, J. / Halldorsdottir, G. / Sigthorsdottir, H. / Thorlaksdottir, A. / Sigthorsson, G. / Thorsteinnsdottir, M. / Davies, D.R. / Stewart, L.J. / Zembower, D.E. / Andresson, T. / Kiselyov, A.S. / Singh, J. / Gurney, M.E.
External linksJ. Med. Chem. / PubMed:19950900
MethodsX-ray diffraction
Resolution1.63 - 2.39 Å
Structure data

PDB-3fh5:
Leukotriene A4 Hydrolase complexed with inhibitor (2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine.
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-3fh7:
Leukotriene A4 Hydrolase complexed with inhibitor 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate.
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-3fh8:
Leukotriene A4 Hydrolase complexed with inhibitor 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine.
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-3fhe:
Leukotriene A4 Hydrolase complexed with inhibitor N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine.
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

PDB-3ftz:
Leukotriene A4 hydrolase in complex with fragment 2-(pyridin-3-ylmethoxy)aniline
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3ful:
Leukotriene A4 hydrolase in complex with pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
Method: X-RAY DIFFRACTION / Resolution: 2.39 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-YB:
YTTERBIUM (III) ION

ChemComp-ACT:
ACETATE ION

ChemComp-IMD:
IMIDAZOLE

ChemComp-24P:
(2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-25P:
4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate

ChemComp-27P:
1-[2-(4-benzylphenoxy)ethyl]pyrrolidine

ChemComp-28P:
N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine

ChemComp-848:
2-(pyridin-3-ylmethoxy)aniline

ChemComp-52D:
pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / LTA4H / Leukotriene A4 / Leukotriene B4 Biosynthesis / Peptidase / Hydrolase-hydrolase inhibitor complex / Structure Based Drug Design / Leukotriene biosynthesis / Metal-binding / Metalloprotease / Multifunctional enzyme / Protease / Leukotriene A4 Hydrolase / Fragment crystallography / Fragments of Life / FOL

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