8HVP
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![BU of 8hvp by Molmil](/molmil-images/mine/8hvp) | STRUCTURE AT 2.5-ANGSTROMS RESOLUTION OF CHEMICALLY SYNTHESIZED HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE COMPLEXED WITH A HYDROXYETHYLENE*-BASED INHIBITOR | Descriptor: | HIV-1 PROTEASE, INHIBITOR VAL-SER-GLN-ASN-LEU-PSI(CH(OH)-CH2)-VAL-ILE-VAL (U-85548E) | Authors: | Jaskolski, M, Miller, M, Tomasselli, A.G, Sawyer, T.K, Staples, D.G, Heinrikson, R.L, Schneider, J, Kent, S.B.H, Wlodawer, A. | Deposit date: | 1990-10-26 | Release date: | 1993-10-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure at 2.5-A resolution of chemically synthesized human immunodeficiency virus type 1 protease complexed with a hydroxyethylene-based inhibitor. Biochemistry, 30, 1991
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2P83
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![BU of 2p83 by Molmil](/molmil-images/mine/2p83) | Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 | Descriptor: | Beta-secretase 1, N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE, PHOSPHATE ION | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | Deposit date: | 2007-03-21 | Release date: | 2007-06-19 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Potent and selective isophthalamide S(2) hydroxyethylamine inhibitors of BACE1. Bioorg.Med.Chem.Lett., 17, 2007
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4DD8
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![BU of 4dd8 by Molmil](/molmil-images/mine/4dd8) | ADAM-8 metalloproteinase domain with bound batimastat | Descriptor: | 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Hall, T, Shieh, H.S, Day, J.E, Caspers, N, Chrencik, J.E, Williams, J.M, Pegg, L.E, Pauley, A.M, Moon, A.F, Krahn, J.M, Fischer, D.H, Kiefer, J.R, Tomasselli, A.G, Zack, M.D. | Deposit date: | 2012-01-18 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of human ADAM-8 catalytic domain complexed with batimastat. Acta Crystallogr.,Sect.F, 68, 2012
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3KJF
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![BU of 3kjf by Molmil](/molmil-images/mine/3kjf) | Caspase 3 Bound to a covalent inhibitor | Descriptor: | (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-3 | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | Deposit date: | 2009-11-03 | Release date: | 2010-08-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors. Biochim.Biophys.Acta, 1804, 2010
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3KJN
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![BU of 3kjn by Molmil](/molmil-images/mine/3kjn) | Caspase 8 bound to a covalent inhibitor | Descriptor: | (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Caspase-8 | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | Deposit date: | 2009-11-03 | Release date: | 2010-08-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors. Biochim.Biophys.Acta, 1804, 2010
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3KJQ
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![BU of 3kjq by Molmil](/molmil-images/mine/3kjq) | Caspase 8 with covalent inhibitor | Descriptor: | (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-8 | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | Deposit date: | 2009-11-03 | Release date: | 2010-08-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors. Biochim.Biophys.Acta, 1804, 2010
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2HIZ
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![BU of 2hiz by Molmil](/molmil-images/mine/2hiz) | Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor | Descriptor: | BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE, Beta-secretase 1, PHOSPHATE ION | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | Deposit date: | 2006-06-29 | Release date: | 2007-01-23 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design of potent inhibitors of human beta-secretase. Part 1. Bioorg.Med.Chem.Lett., 17, 2007
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2HM1
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![BU of 2hm1 by Molmil](/molmil-images/mine/2hm1) | Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2) | Descriptor: | Beta-secretase 1, N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | Deposit date: | 2006-07-10 | Release date: | 2007-01-23 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design of potent inhibitors of human beta-secretase. Part 2. Bioorg.Med.Chem.Lett., 17, 2007
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2IQG
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![BU of 2iqg by Molmil](/molmil-images/mine/2iqg) | Crystal Structure of Hydroxyethyl Secondary Amine-based Peptidomimetic Inhibitor of Human Beta-Secretase (BACE) | Descriptor: | Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODOBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | Authors: | Benson, T.E, Woods, D.D, Prince, D.B, Tomasselli, A.G, Emmons, T.L. | Deposit date: | 2006-10-13 | Release date: | 2007-02-27 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design, Synthesis, and Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitors of Human beta-Secretase. J.Med.Chem., 50, 2007
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2AK3
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![BU of 2ak3 by Molmil](/molmil-images/mine/2ak3) | |
1AKY
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![BU of 1aky by Molmil](/molmil-images/mine/1aky) | |
1DVR
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![BU of 1dvr by Molmil](/molmil-images/mine/1dvr) | |
2AKY
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![BU of 2aky by Molmil](/molmil-images/mine/2aky) | |
1AK2
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![BU of 1ak2 by Molmil](/molmil-images/mine/1ak2) | ADENYLATE KINASE ISOENZYME-2 | Descriptor: | ADENYLATE KINASE ISOENZYME-2, SULFATE ION | Authors: | Schlauderer, G.J, Schulz, G.E. | Deposit date: | 1995-12-29 | Release date: | 1996-06-10 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | The structure of bovine mitochondrial adenylate kinase: comparison with isoenzymes in other compartments. Protein Sci., 5, 1996
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1UPJ
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![BU of 1upj by Molmil](/molmil-images/mine/1upj) | |
4UPJ
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![BU of 4upj by Molmil](/molmil-images/mine/4upj) | |
2AK2
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![BU of 2ak2 by Molmil](/molmil-images/mine/2ak2) | ADENYLATE KINASE ISOENZYME-2 | Descriptor: | ADENYLATE KINASE ISOENZYME-2, SULFATE ION | Authors: | Schlauderer, G.J, Schulz, G.E. | Deposit date: | 1995-12-29 | Release date: | 1996-06-10 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The structure of bovine mitochondrial adenylate kinase: comparison with isoenzymes in other compartments. Protein Sci., 5, 1996
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7HVP
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![BU of 7hvp by Molmil](/molmil-images/mine/7hvp) | X-RAY CRYSTALLOGRAPHIC STRUCTURE OF A COMPLEX BETWEEN A SYNTHETIC PROTEASE OF HUMAN IMMUNODEFICIENCY VIRUS 1 AND A SUBSTRATE-BASED HYDROXYETHYLAMINE INHIBITOR | Descriptor: | HIV-1 PROTEASE, INHIBITOR ACE-SER-LEU-ASN-PHE-PSI(CH(OH)-CH2N)-PRO-ILE VME (JG-365) | Authors: | Swain, A.L, Miller, M.M, Green, J, Rich, D.H, Schneider, J, Kent, S.B.H, Wlodawer, A. | Deposit date: | 1990-09-13 | Release date: | 1993-07-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | X-ray crystallographic structure of a complex between a synthetic protease of human immunodeficiency virus 1 and a substrate-based hydroxyethylamine inhibitor. Proc.Natl.Acad.Sci.USA, 87, 1990
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3AKY
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![BU of 3aky by Molmil](/molmil-images/mine/3aky) | |
3HYG
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![BU of 3hyg by Molmil](/molmil-images/mine/3hyg) | Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound | Descriptor: | (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide, A disintegrin and metalloproteinase with thrombospondin motifs 5, CALCIUM ION, ... | Authors: | Shieh, H.-S, Williams, J.M, Caspers, N, Mathis, K.J, Tortorella, M.D, Tomasselli, A. | Deposit date: | 2009-06-22 | Release date: | 2009-07-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors J.Biol.Chem., 284, 2009
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3HY9
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![BU of 3hy9 by Molmil](/molmil-images/mine/3hy9) | Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound | Descriptor: | (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide, CALCIUM ION, Catalytic Domain of ADAMTS-5, ... | Authors: | Shieh, H.-S, Williams, J.M, Caspers, N, Mathis, K.J, Tortorella, M.D, Tomasselli, A. | Deposit date: | 2009-06-22 | Release date: | 2009-07-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors J.Biol.Chem., 284, 2009
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3HY7
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![BU of 3hy7 by Molmil](/molmil-images/mine/3hy7) | Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with Marimastat | Descriptor: | (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, A disintegrin and metalloproteinase with thrombospondin motifs 5, CALCIUM ION, ... | Authors: | Shieh, H.-S, Williams, J.M, Caspers, N, Mathis, K.J, Tortorella, M.D, Tomasselli, A. | Deposit date: | 2009-06-22 | Release date: | 2009-07-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors J.Biol.Chem., 284, 2009
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3UPJ
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![BU of 3upj by Molmil](/molmil-images/mine/3upj) | |
2UPJ
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![BU of 2upj by Molmil](/molmil-images/mine/2upj) | |
3LJZ
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![BU of 3ljz by Molmil](/molmil-images/mine/3ljz) | Crystal Structure of Human MMP-13 complexed with an Amino-2-indanol compound | Descriptor: | (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Shieh, H.-S, Kiefer, J.R. | Deposit date: | 2010-01-26 | Release date: | 2011-02-02 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure analysis reveals the flexibility of the ADAMTS-5 active site. Protein Sci., 20, 2011
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