3CHO
 
 | | Crystal structure of leukotriene a4 hydrolase in complex with 2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide | | Descriptor: | ACETATE ION, Leukotriene A-4 hydrolase, N-[4-(benzyloxy)phenyl]glycinamide, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
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3CHP
 | | Crystal structure of leukotriene a4 hydrolase in complex with (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid | | Descriptor: | (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid, ACETATE ION, IMIDAZOLE, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
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3CHS
 | | Crystal structure of leukotriene A4 hydrolase in complex with (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid | | Descriptor: | (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid, IMIDAZOLE, Leukotriene A-4 hydrolase, ... | | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Bioorg.Med.Chem., 16, 2008
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4L2L
 | | Human Leukotriene A4 Hydrolase complexed with ligand 4-(4-benzylphenyl)thiazol-2-amine | | Descriptor: | 4-(4-benzylphenyl)-1,3-thiazol-2-amine, ACETATE ION, Leukotriene A-4 hydrolase, ... | | Authors: | Stsiapanava, A, Rinaldo-Matthis, A, Haeggstrom, J.Z. | | Deposit date: | 2013-06-04 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.648 Å) | | Cite: | Binding of Pro-Gly-Pro at the active site of leukotriene A4 hydrolase/aminopeptidase and development of an epoxide hydrolase selective inhibitor.
Proc.Natl.Acad.Sci.USA, 111, 2014
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3OWN
 | | Potent macrocyclic renin inhibitors | | Descriptor: | (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide, (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide, ACETATE ION, ... | | Authors: | Borkakoti, N, Derbyshire, D. | | Deposit date: | 2010-09-20 | | Release date: | 2010-12-15 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of potent macrocyclic renin inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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1G35
 | | CRYSTAL STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH INHIBITOR, AHA024 | | Descriptor: | 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL, HIV-1 PROTEASE | | Authors: | Lindberg, J, Unge, T. | | Deposit date: | 2000-10-23 | | Release date: | 2001-06-06 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors.
J.Med.Chem., 44, 2001
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1G2K
 | | HIV-1 PROTEASE WITH CYCLIC SULFAMIDE INHIBITOR, AHA047 | | Descriptor: | 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE, PROTEASE RETROPEPSIN | | Authors: | Lindberg, J, Unge, T. | | Deposit date: | 2000-10-20 | | Release date: | 2001-06-01 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors.
J.Med.Chem., 44, 2001
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8AVA
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8AWH
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4A4Q
 | | Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors | | Descriptor: | PROTEASE, methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B, Unge, J, Larhed, M. | | Deposit date: | 2011-10-19 | | Release date: | 2012-11-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
J.Med.Chem., 55, 2012
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4MKT
 | | Human Leukotriene A4 Hydrolase in complex with Pro-Gly-Pro analogue and 4-(4-benzylphenyl)thiazol-2-amine | | Descriptor: | 1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline, 4-(4-benzylphenyl)-1,3-thiazol-2-amine, ACETIC ACID, ... | | Authors: | Stsiapanava, A, Rinaldo-Matthis, A, Haeggstrom, J.Z. | | Deposit date: | 2013-09-05 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.618 Å) | | Cite: | Binding of Pro-Gly-Pro at the active site of leukotriene A4 hydrolase/aminopeptidase and development of an epoxide hydrolase selective inhibitor.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4MS6
 | | Human Leukotriene A4 Hydrolase in complex with Pro-Gly-Pro analogue | | Descriptor: | 1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline, ACETIC ACID, Leukotriene A-4 hydrolase, ... | | Authors: | Stsiapanava, A, Rinaldo-Matthis, A, Haeggstrom, J.Z. | | Deposit date: | 2013-09-18 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Binding of Pro-Gly-Pro at the active site of leukotriene A4 hydrolase/aminopeptidase and development of an epoxide hydrolase selective inhibitor.
Proc.Natl.Acad.Sci.USA, 111, 2014
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3I25
 | | Potent Beta-Secretase 1 hydroxyethylene Inhibitor | | Descriptor: | Beta-secretase 1, N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Lindberg, J.D, Borkakoti, N, Nystrom, S. | | Deposit date: | 2009-06-29 | | Release date: | 2010-06-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of potent BACE-1 inhibitors containing a new hydroxyethylene (HE) scaffold: exploration of P1' alkoxy residues and an aminoethylene (AE) central core
Bioorg.Med.Chem., 18, 2010
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3IXJ
 | | Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor | | Descriptor: | Beta-secretase 1, N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANESULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE, SULFATE ION | | Authors: | Borkakoti, N, Lindberg, J, Nystrom, S. | | Deposit date: | 2009-09-04 | | Release date: | 2010-03-02 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and Synthesis of Potent and Selective BACE-1 Inhibitors.
J.Med.Chem., 53, 2010
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3IXK
 | | Potent beta-secretase 1 inhibitor | | Descriptor: | Beta-secretase 1, N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Borkakoti, N, Lindberg, J.D, Nystrom, S. | | Deposit date: | 2009-09-04 | | Release date: | 2010-09-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Synthesis of potent BACE-1 inhibitors incorporating a hydroxyethylene isostere as central core.
Eur.J.Med.Chem., 45, 2010
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4DPF
 | | BACE-1 in complex with a HEA-macrocyclic type inhibitor | | Descriptor: | Beta-secretase 1, N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide | | Authors: | Lindberg, J, Borkakoti, N, Derbyshire, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-07-11 | | Last modified: | 2013-01-02 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Bioorg.Med.Chem., 20, 2012
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4DPR
 | | Structure of human Leukotriene A4 hydrolase in complex with inhibitor captopril | | Descriptor: | ACETIC ACID, GLYCEROL, L-CAPTOPRIL, ... | | Authors: | Stsiapanava, A, Haeggstrom, J.Z, Rinaldo-Matthis, A. | | Deposit date: | 2012-02-14 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Capturing LTA4hydrolase in action: Insights to the chemistry and dynamics of chemotactic LTB4synthesis.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4GMI
 | | BACE-1 in complex with HEA-type macrocyclic inhibitor, MV078571 | | Descriptor: | (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, ACETATE ION, Beta-secretase 1, ... | | Authors: | Lindberg, J.D, Derbyshire, D. | | Deposit date: | 2012-08-16 | | Release date: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of novel BACE-1 inhibitors
To be Published
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3KEE
 | | HCV NS3/NS4A complexed with Non-covalent macrocyclic compound TMC435 | | Descriptor: | (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, 19-mer peptide from Genome polyprotein, GLYCEROL, ... | | Authors: | Lindberg, J.D, Nystrom, S, Cummings, M.D. | | Deposit date: | 2009-10-26 | | Release date: | 2010-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Induced-Fit Binding of the Macrocyclic Noncovalent Inhibitor TMC435 to its HCV NS3/NS4A Protease Target
Angew.Chem.Int.Ed.Engl., 49, 2010
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3KF2
 | | The HCV NS3/NS4A protease apo structure | | Descriptor: | 19-mer peptide from Genome polyprotein, Polyprotein, ZINC ION | | Authors: | Lindberg, J.D, Nystrom, S, Cummings, M.D. | | Deposit date: | 2009-10-27 | | Release date: | 2010-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Induced-Fit Binding of the Macrocyclic Noncovalent Inhibitor TMC435 to its HCV NS3/NS4A Protease Target
Angew.Chem.Int.Ed.Engl., 49, 2010
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3KYR
 | | Bace-1 in complex with a norstatine type inhibitor | | Descriptor: | 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid, Beta-secretase 1 | | Authors: | Lindberg, J.D, Borkakoti, N, Derbyshire, D, Nystrom, S. | | Deposit date: | 2009-12-07 | | Release date: | 2010-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Investigation of a-phenylnorstatine and a-benzylnorstatine as transition state isostere motifs in the search for new BACE-1 inhibiotrs
To be Published
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1D4J
 | | HIV-1 protease in complex with the inhibitor MSL370 | | Descriptor: | 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE, HIV-1 PROTEASE | | Authors: | Unge, T. | | Deposit date: | 1999-10-04 | | Release date: | 2002-06-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors.
Eur.J.Biochem., 270, 2003
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1D4I
 | | HIV-1 protease in complex with the inhibitor BEA425 | | Descriptor: | 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDROXY-INDAN-1-YL)-AMIDE], HIV-1 PROTEASE | | Authors: | Unge, T. | | Deposit date: | 1999-10-04 | | Release date: | 2002-06-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors.
Eur.J.Biochem., 270, 2003
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1D4H
 | | HIV-1 Protease in complex with the inhibitor BEA435 | | Descriptor: | 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAMIDE (2-HYDROXY-INDAN-1-YL)-AMIDE, HIV-1 PROTEASE | | Authors: | Unge, T. | | Deposit date: | 1999-10-04 | | Release date: | 2002-06-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors.
Eur.J.Biochem., 270, 2003
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1EC1
 | | HIV-1 protease in complex with the inhibitor BEA409 | | Descriptor: | HIV-1 PROTEASE, N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE] | | Authors: | Unge, T. | | Deposit date: | 2000-01-25 | | Release date: | 2002-06-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Eur.J.Biochem., 270, 2003
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