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Structure paper

TitleDiscovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography.
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 4694-4715, Year 2009
Publish dateJan 13, 2009 (structure data deposition date)
AuthorsDavies, D.R. / Mamat, B. / Magnusson, O.T. / Christensen, J. / Haraldsson, M.H. / Mishra, R. / Pease, B. / Hansen, E. / Singh, J. / Zembower, D. ...Davies, D.R. / Mamat, B. / Magnusson, O.T. / Christensen, J. / Haraldsson, M.H. / Mishra, R. / Pease, B. / Hansen, E. / Singh, J. / Zembower, D. / Kim, H. / Kiselyov, A.S. / Burgin, A.B. / Gurney, M.E. / Stewart, L.J.
External linksJ. Med. Chem. / PubMed:19618939
MethodsX-ray diffraction
Resolution1.58 - 2.6 Å
Structure data

PDB-3fts:
Leukotriene A4 hydrolase in complex with resveratrol
Method: X-RAY DIFFRACTION / Resolution: 2.33 Å

PDB-3ftu:
Leukotriene A4 hydrolase in complex with dihydroresveratrol
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3ftv:
Leukotriene A4 hydrolase in complex with fragment N-(pyridin-3-ylmethyl)aniline
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-3ftw:
Leukotriene A4 hydrolase in complex with fragments N-(pyridin-3-ylmethyl)aniline and acetate
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3ftx:
Leukotriene A4 hydrolase in complex with dihydroresveratrol and bestatin
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-3fty:
Leukotriene A4 hydrolase in complex with fragment 3-(benzyloxy)pyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-3fu0:
Leukotriene A4 hydrolase in complex with fragment 4-(4-fluorobenzoyl)pyridine
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3fu3:
Leukotriene A4 hydrolase in complex with fragment 4-(2-amino-1,3-thiazol-4-yl)phenol
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3fu5:
Leukotriene A4 hydrolase in complex with (5-thiophen-2-ylthiophen-2-yl)methylamine
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3fu6:
Leukotriene A4 hydrolase in complex with fragment (4-thiophen-2-ylphenyl)methanamine
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-3fud:
Leukotriene A4 hydrolase in complex with N-methyl-1-(2-thiophen-2-ylphenyl)methanamine
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3fue:
Leukotriene A4 hydrolase in complex with fragment 5-chloroindole and bestatin
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

PDB-3fuf:
Leukotriene A4 hydrolase in complex with fragment 5-fluoroindole and bestatin
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-3fuh:
Leukotriene A4 hydrolase in complex with fragment 5-hydroxyindole and bestatin
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3fui:
Leukotriene A4 hydrolase in complex with N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3fuj:
Leukotriene A4 hydrolase in complex with 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3fuk:
Leukotriene A4 hydrolase in complex with 1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3fum:
Leukotriene A4 hydrolase in complex with (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-3fun:
Leukotriene A4 hydrolase in complex with {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-YB:
YTTERBIUM (III) ION

ChemComp-STL:
RESVERATROL

ChemComp-ACT:
ACETATE ION

ChemComp-IMD:
IMIDAZOLE

ChemComp-HOH:
WATER

ChemComp-RE2:
5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol

ChemComp-11X:
N-(pyridin-3-ylmethyl)aniline

ChemComp-BES:
2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID / protease inhibitor*YM

ChemComp-3IP:
3-(BENZYLOXY)PYRIDIN-2-AMINE

ChemComp-22F:
(4-fluorophenyl)(pyridin-4-yl)methanone

ChemComp-92G:
4-(2-amino-1,3-thiazol-4-yl)phenol

ChemComp-492:
1-(2,2'-bithiophen-5-yl)methanamine

ChemComp-80G:
1-(4-thiophen-2-ylphenyl)methanamine

ChemComp-692:
N-methyl-1-(2-thiophen-2-ylphenyl)methanamine

ChemComp-11S:
5-chloro-1H-indole

ChemComp-14O:
5-fluoro-1H-indole

ChemComp-5H1:
1H-indol-5-ol

ChemComp-812:
N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

ChemComp-00G:
5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole

ChemComp-58Z:
1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic acid

ChemComp-80A:
(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol

ChemComp-798:
{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Leukotriene A4 Hydrolase / LTA4H / Fragment crystallography / Fragments of Life / FOL / Resveratrol / Alternative splicing / Cytoplasm / Leukotriene biosynthesis / Metal-binding / Metalloprotease / Multifunctional enzyme / Polymorphism / Protease / Zinc

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