1FYH
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2ZJK
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2ZJN
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2ZJL
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![BU of 2zjl by Molmil](/molmil-images/mine/2zjl) | Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide | Descriptor: | Beta-secretase 1, N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide | Authors: | Randal, M, Lam, M.B, Lu, W, Romanowski, M.J. | Deposit date: | 2008-03-07 | Release date: | 2009-01-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-based discovery of novel BACE1 inhibitors using Tethering technology To be Published
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2ZJI
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2ZJH
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2ZJJ
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1D9G
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![BU of 1d9g by Molmil](/molmil-images/mine/1d9g) | BOVINE INTERFERON-GAMMA AT 2.9 ANGSTROMS | Descriptor: | INTERFERON-GAMMA | Authors: | Randal, M, Kossiakoff, A.A. | Deposit date: | 1999-10-27 | Release date: | 1999-11-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The 2.0 A structure of bovine interferon-gamma; assessment of the structural differences between species. Acta Crystallogr.,Sect.D, 56, 2000
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1D9C
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![BU of 1d9c by Molmil](/molmil-images/mine/1d9c) | BOVINE INTERFERON-GAMMA AT 2.0 ANGSTROMS | Descriptor: | INTERFERON-GAMMA | Authors: | Randal, M, Kossiakoff, A.A. | Deposit date: | 1999-10-27 | Release date: | 1999-11-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The 2.0 A structure of bovine interferon-gamma; assessment of the structural differences between species. Acta Crystallogr.,Sect.D, 56, 2000
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6RLX
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2FDP
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![BU of 2fdp by Molmil](/molmil-images/mine/2fdp) | Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor | Descriptor: | Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE | Authors: | Yang, W, Lu, W, Lu, Y, Zhong, M, Sun, J, Thomas, A.E, Wilkinson, J.M, Fucini, R.V, Lam, M, Randal, M, Shi, X.P, Jacobs, J.W, McDowell, R.S, Gordon, E.M, Ballinger, M.D. | Deposit date: | 2005-12-14 | Release date: | 2006-01-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1. J.Med.Chem., 49, 2006
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7PTI
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1T49
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![BU of 1t49 by Molmil](/molmil-images/mine/1t49) | Allosteric Inhibition of Protein Tyrosine Phosphatase 1B | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE, MAGNESIUM ION, Protein-tyrosine phosphatase, ... | Authors: | Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K. | Deposit date: | 2004-04-28 | Release date: | 2004-07-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Allosteric inhibition of protein tyrosine phosphatase 1B. Nat.Struct.Mol.Biol., 11, 2004
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1T4J
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![BU of 1t4j by Molmil](/molmil-images/mine/1t4j) | Allosteric Inhibition of Protein Tyrosine Phosphatase 1B | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K. | Deposit date: | 2004-04-29 | Release date: | 2004-07-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Allosteric inhibition of protein tyrosine phosphatase 1B Nat.Struct.Mol.Biol., 11, 2004
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1T48
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![BU of 1t48 by Molmil](/molmil-images/mine/1t48) | Allosteric Inhibition of Protein Tyrosine Phosphatase 1B | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Wiesmann, C, Barr, K.J, Kung, J, Zhu, J, Shen, W, Fahr, B.J, Zhong, M, Erlanson, D.A, Taylor, L, Randal, M, McDowell, R.S, Hansen, S.K. | Deposit date: | 2004-04-28 | Release date: | 2004-07-20 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Allosteric inhibition of protein tyrosine phosphatase 1B Nat.Struct.Mol.Biol., 11, 2004
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1NWL
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![BU of 1nwl by Molmil](/molmil-images/mine/1nwl) | Crystal structure of the PTP1B complexed with SP7343-SP7964, a pTyr mimetic | Descriptor: | 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID, MAGNESIUM ION, protein-tyrosine phosphatase, ... | Authors: | Erlanson, D.A, McDowell, R.S, He, M.M, Randal, M, Simmons, R.L, Kung, J, Waight, A, Hansen, S. | Deposit date: | 2003-02-06 | Release date: | 2003-04-01 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of a New Phosphotyrosine Mimetic for PTP1B Using Breakaway Tethering J.Am.Chem.Soc., 125, 2003
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1NWE
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![BU of 1nwe by Molmil](/molmil-images/mine/1nwe) | Ptp1B R47C Modified at C47 with N-[4-(2-{2-[3-(2-Bromo-acetylamino)-propionylamino]-3-hydroxy-propionylamino}-ethyl)-phenyl]-oxalamic acid | Descriptor: | N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Erlanson, D.A, McDowell, R.S, He, M.M, Randal, M, Simmons, R.L, Kung, J, Waight, A, Hansen, S.K. | Deposit date: | 2003-02-06 | Release date: | 2003-05-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of a New Phosphotyrosine Mimetic for PTP1B Using Breakaway Tethering J.Am.Chem.Soc., 125, 2003
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1NBP
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![BU of 1nbp by Molmil](/molmil-images/mine/1nbp) | Crystal Structure Of Human Interleukin-2 Y31C Covalently Modified At C31 With 3-Mercapto-1-(1,3,4,9-tetrahydro-B-carbolin-2-yl)-propan-1-one | Descriptor: | 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPAN-1-ONE, Interleukin-2, SULFATE ION | Authors: | Hyde, J, Braisted, A.C, Randal, M, Arkin, M.R. | Deposit date: | 2002-12-03 | Release date: | 2002-12-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and characterization of cooperative ligand binding in the adaptive region of interleukin-2 Biochemistry, 42, 2003
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1PY2
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![BU of 1py2 by Molmil](/molmil-images/mine/1py2) | Structure of a 60 nM Small Molecule Bound to a Hot Spot on IL-2 | Descriptor: | 5-[2,3-DICHLORO-4-(5-{1-[2-(2-GUANIDINO-4-METHYL-PENTANOYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-PYRAZOL-3-YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID, Interleukin-2, ZINC ION | Authors: | Thanos, C.D, Randal, M, Wells, J.A. | Deposit date: | 2003-07-07 | Release date: | 2004-01-13 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Potent small-molecule binding to a dynamic hot spot on IL-2. J.Am.Chem.Soc., 125, 2003
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1F4D
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![BU of 1f4d by Molmil](/molmil-images/mine/1f4d) | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE C146S, L143C COVALENTLY MODIFIED AT C143 WITH N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL | Descriptor: | GLYCEROL, N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL, SULFATE ION, ... | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Site-directed ligand discovery. Proc.Natl.Acad.Sci.USA, 97, 2000
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1F4F
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![BU of 1f4f by Molmil](/molmil-images/mine/1f4f) | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH SP-722 | Descriptor: | 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE, SULFATE ION, THYMIDYLATE SYNTHASE | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Site-directed ligand discovery. Proc.Natl.Acad.Sci.USA, 97, 2000
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1F4B
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![BU of 1f4b by Molmil](/molmil-images/mine/1f4b) | CRYSTAL STRUCTURE OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE | Descriptor: | GLYCEROL, SULFATE ION, THYMIDYLATE SYNTHASE | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Site-directed ligand discovery. Proc.Natl.Acad.Sci.USA, 97, 2000
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1F4G
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![BU of 1f4g by Molmil](/molmil-images/mine/1f4g) | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH SP-876 | Descriptor: | GLYCEROL, N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AMINO-PROPANOIC ACID, SULFATE ION, ... | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Site-directed ligand discovery. Proc.Natl.Acad.Sci.USA, 97, 2000
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1F4C
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![BU of 1f4c by Molmil](/molmil-images/mine/1f4c) | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COVALENTLY MODIFIED AT C146 WITH N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL | Descriptor: | GLYCEROL, N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL, SULFATE ION, ... | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Site-directed ligand discovery. Proc.Natl.Acad.Sci.USA, 97, 2000
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1F4E
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![BU of 1f4e by Molmil](/molmil-images/mine/1f4e) | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH TOSYL-D-PROLINE | Descriptor: | GLYCEROL, SULFATE ION, THYMIDYLATE SYNTHASE, ... | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | Deposit date: | 2000-06-07 | Release date: | 2000-06-22 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Site-directed ligand discovery. Proc.Natl.Acad.Sci.USA, 97, 2000
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