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: | 2024-10-09 | | 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: | 2024-10-30 | | 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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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: | 2024-10-09 | | 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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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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5NIA
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5NID
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5NI2
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5NI4
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5NIE
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5NI6
 | | Crystal structure of human LTA4H mutant D375N in complex with LTA4 | | Descriptor: | 5S-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid, ACETIC ACID, Leukotriene A-4 hydrolase, ... | | Authors: | Stsiapanava, A. | | Deposit date: | 2017-03-23 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Capturing LTA4 hydrolase in action: Insights to the chemistry and dynamics of chemotactic LTB4 synthesis.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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3DM6
 | | Beta-secretase 1 complexed with statine-based inhibitor | | Descriptor: | 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid, Beta-secretase 1, ISOPROPYL ALCOHOL | | Authors: | Lindberg, J, Borkakoti, N, Nystrom, S. | | Deposit date: | 2008-06-30 | | Release date: | 2008-12-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design, synthesis and SAR of potent statine-based BACE-1 inhibitors: exploration of P1 phenoxy and benzyloxy residues
Bioorg.Med.Chem., 16, 2008
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1WBM
 | | HIV-1 protease in complex with symmetric inhibitor, BEA450 | | Descriptor: | (2R,3R,4R,5R)-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANEDIAMIDE, POL PROTEIN (FRAGMENT) | | Authors: | Lindberg, J, Unge, T. | | Deposit date: | 2004-11-02 | | Release date: | 2004-11-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | HIV-1 Protease in Complex with Symmetric Inhibitor, Bea450
To be Published
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2R59
 | | Leukotriene A4 hydrolase complexed with inhibitor RB3041 | | Descriptor: | ACETIC ACID, Leukotriene A-4 hydrolase, N-{(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine, ... | | Authors: | Tholander, F, Haeggstrom, J.Z, Thunnissen, M, Muroya, A, Roques, B.P, Fournie-Zaluski, M.C. | | Deposit date: | 2007-09-03 | | Release date: | 2008-08-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure-based dissection of the active site chemistry of leukotriene a4 hydrolase: implications for m1 aminopeptidases and inhibitor design.
Chem.Biol., 15, 2008
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3B7S
 | | [E296Q]LTA4H in complex with RSR substrate | | Descriptor: | ACETIC ACID, GLYCEROL, Leukotriene A-4 hydrolase, ... | | Authors: | Tholander, F, Haeggstrom, J, Thunnissen, M, Muroya, A, Roques, B.-P, Fournie-Zaluski, M.-C. | | Deposit date: | 2007-10-31 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.465 Å) | | Cite: | Structure-based dissection of the active site chemistry of leukotriene a4 hydrolase: implications for m1 aminopeptidases and inhibitor design.
Chem.Biol., 15, 2008
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3B7U
 | | Leukotriene A4 Hydrolase Complexed with KELatorphan | | Descriptor: | ACETIC ACID, IMIDAZOLE, Leukotriene A-4 hydrolase, ... | | Authors: | Tholander, F, Haeggstrom, J, Thunnissen, M, Muroya, A, Roques, B.-P, Fournie-Zaluski, M.-C. | | Deposit date: | 2007-10-31 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based dissection of the active site chemistry of leukotriene a4 hydrolase: implications for m1 aminopeptidases and inhibitor design.
Chem.Biol., 15, 2008
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3B7R
 | | Leukotriene A4 Hydrolase Complexed with Inhibitor RB3040 | | Descriptor: | IMIDAZOLE, Leukotriene A-4 hydrolase, N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHENYL-4-YLMETHYL)PROPANOYL]ALANINE, ... | | Authors: | Tholander, F, Haeggstrom, J, Thunnissen, M, Muroya, A, Roques, B.-P, Fournie-Zaluski, M.-C. | | Deposit date: | 2007-10-31 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.811 Å) | | Cite: | Structure-based dissection of the active site chemistry of leukotriene a4 hydrolase: implications for m1 aminopeptidases and inhibitor design.
Chem.Biol., 15, 2008
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3B7T
 | | [E296Q]LTA4H in complex with Arg-Ala-Arg substrate | | Descriptor: | IMIDAZOLE, Leukotriene A-4 hydrolase, RAR peptide, ... | | Authors: | Tholander, F, Haeggstrom, J, Thunnissen, M, Muroya, A, Roques, B.-P, Fournie-Zaluski, M.-C. | | Deposit date: | 2007-10-31 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based dissection of the active site chemistry of leukotriene a4 hydrolase: implications for m1 aminopeptidases and inhibitor design.
Chem.Biol., 15, 2008
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1WBK
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