2VNM
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![BU of 2vnm by Molmil](/molmil-images/mine/2vnm) | Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, East, P, Hawkins, J, Howes, C, Hussain, I, Jeffrey, P, Maile, G, Matico, R, Mosley, J, Naylor, A, OBrien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2008-02-05 | Release date: | 2008-05-20 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Second Generation of Hydroxyethylamine Bace-1 Inhibitors: Optimizing Potency and Oral Bioavailability. J.Med.Chem., 51, 2008
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2Y75
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![BU of 2y75 by Molmil](/molmil-images/mine/2y75) | The Structure of CymR (YrzC) the Global Cysteine Regulator of B. subtilis | Descriptor: | CHLORIDE ION, HTH-TYPE TRANSCRIPTIONAL REGULATOR CYMR, SULFATE ION | Authors: | Shepard, W, Soutourina, O, Courtois, E, England, P, Haouz, A, Martin-Verstraete, I. | Deposit date: | 2011-01-28 | Release date: | 2011-08-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insights Into the Rrf2 Repressor Family - the Structure of Cymr, the Global Cysteine Regulator of Bacillus Subtilis. FEBS J., 278, 2011
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2VIJ
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![BU of 2vij by Molmil](/molmil-images/mine/2vij) | Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(1,2,3,4- tetrahydro-1-naphthalenylamino)propyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide | Authors: | Beswick, P, Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Gleave, R, Hawkins, J, Hussain, I, Johnson, C.N, Macpherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Skidmore, J, Soleil, V, Smith, K.J, Stanway, S, Stemp, G, Stuart, A, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-04 | Release date: | 2008-01-29 | Last modified: | 2019-09-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bace-1 Inhibitors Part 3: Identification of Hydroxy Ethylamines (Heas) with Nanomolar Potency in Cells. Bioorg.Med.Chem.Lett., 18, 2008
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3BYC
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![BU of 3byc by Molmil](/molmil-images/mine/3byc) | Joint neutron and X-ray structure of diisopropyl fluorophosphatase. Deuterium occupancies are 1-Q, where Q is occupancy of H | Descriptor: | CALCIUM ION, Diisopropyl-fluorophosphatase | Authors: | Blum, M.-M, Mustyakimov, M, Ruterjans, H, Schoenborn, B.P, Langan, P, Chen, J.C.-H. | Deposit date: | 2008-01-15 | Release date: | 2009-01-27 | Last modified: | 2024-02-21 | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | Cite: | Rapid determination of hydrogen positions and protonation states of diisopropyl fluorophosphatase by joint neutron and X-ray diffraction refinement. Proc.Natl.Acad.Sci.Usa, 106, 2009
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5OB3
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![BU of 5ob3 by Molmil](/molmil-images/mine/5ob3) | iSpinach aptamer | Descriptor: | 4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol, POTASSIUM ION, RNA aptamer (69-MER), ... | Authors: | Fernandez-Millan, P, Autour, A, Westhof, E, Ryckelynck, M. | Deposit date: | 2017-06-26 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.004 Å) | Cite: | Crystal structure and fluorescence properties of the iSpinach aptamer in complex with DFHBI. RNA, 23, 2017
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5AE8
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![BU of 5ae8 by Molmil](/molmil-images/mine/5ae8) | Crystal structure of mouse PI3 kinase delta in complex with GSK2269557 | Descriptor: | 6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N. | Deposit date: | 2015-08-26 | Release date: | 2015-09-16 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease. J.Med.Chem., 58, 2015
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5AE9
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![BU of 5ae9 by Molmil](/molmil-images/mine/5ae9) | Crystal structure of mouse PI3 kinase delta in complex with GSK2292767 | Descriptor: | N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N. | Deposit date: | 2015-08-26 | Release date: | 2015-09-16 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease. J.Med.Chem., 58, 2015
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4BF2
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![BU of 4bf2 by Molmil](/molmil-images/mine/4bf2) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | ACETATE ION, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, ... | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-03-13 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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4BID
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![BU of 4bid by Molmil](/molmil-images/mine/4bid) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine, ACETATE ION, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5 | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-04-10 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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4BIE
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![BU of 4bie by Molmil](/molmil-images/mine/4bie) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-04-10 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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2VIE
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![BU of 2vie by Molmil](/molmil-images/mine/2vie) | Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-11-30 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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2VJ7
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![BU of 2vj7 by Molmil](/molmil-images/mine/2vj7) | Human BACE-1 in complex with 3-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-5-(2-oxo-1-pyrrolidinyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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2VIZ
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![BU of 2viz by Molmil](/molmil-images/mine/2viz) | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(2-oxo- 1-pyrrolidinyl)-5-(propyloxy)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas). Bioorg.Med.Chem.Lett., 18, 2008
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2VJ6
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![BU of 2vj6 by Molmil](/molmil-images/mine/2vj6) | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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2C1W
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![BU of 2c1w by Molmil](/molmil-images/mine/2c1w) | The structure of XendoU: a splicing independent snoRNA processing endoribonuclease | Descriptor: | ENDOU PROTEIN, PHOSPHATE ION | Authors: | Renzi, F, Caffarelli, E, Laneve, P, Bozzoni, I, Brunori, M, Vallone, B. | Deposit date: | 2005-09-21 | Release date: | 2006-07-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Structure of the Endoribonuclease Xendou: From Small Nucleolar RNA Processing to Severe Acute Respiratory Syndrome Coronavirus Replication. Proc.Natl.Acad.Sci.USA, 103, 2006
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2VJ9
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![BU of 2vj9 by Molmil](/molmil-images/mine/2vj9) | Human BACE-1 in complex with N-((1S,2R)-3-(cyclohexylamino)-2-hydroxy- 1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl) benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-07 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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4BIB
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![BU of 4bib by Molmil](/molmil-images/mine/4bib) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | 3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide, ACETATE ION, GLYCEROL, ... | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-04-10 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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5C6E
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![BU of 5c6e by Molmil](/molmil-images/mine/5c6e) | Joint X-ray/neutron structure of equine cyanomet hemoglobin in R state | Descriptor: | CYANIDE ION, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Dajnowicz, S, Sean, S, Hanson, B.L, Fisher, S.Z, Langan, P, Kovalevsky, A.Y, Mueser, T.C. | Deposit date: | 2015-06-22 | Release date: | 2016-06-22 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | Cite: | Visualizing the Bohr effect in hemoglobin: neutron structure of equine cyanomethemoglobin in the R state and comparison with human deoxyhemoglobin in the T state. Acta Crystallogr D Struct Biol, 72, 2016
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5NAK
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![BU of 5nak by Molmil](/molmil-images/mine/5nak) | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with the enzyme substrate L-kynurenine | Descriptor: | (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Taylor, M, Mowat, C.G, Rowland, P. | Deposit date: | 2017-02-28 | Release date: | 2017-06-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase. Nat Commun, 8, 2017
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2VIY
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![BU of 2viy by Molmil](/molmil-images/mine/2viy) | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(pentylsulfonyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas). Bioorg.Med.Chem.Lett., 18, 2008
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4BHN
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![BU of 4bhn by Molmil](/molmil-images/mine/4bhn) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5 | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-04-04 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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4BIC
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![BU of 4bic by Molmil](/molmil-images/mine/4bic) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-04-10 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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2XCN
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![BU of 2xcn by Molmil](/molmil-images/mine/2xcn) | Crystal structure of HCV NS3 protease with a boronate inhibitor | Descriptor: | MAGNESIUM ION, N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE, NS3 PROTEASE, ... | Authors: | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E. | Deposit date: | 2010-04-23 | Release date: | 2010-06-02 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease. Bioorg.Med.Chem.Lett., 20, 2010
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2XCF
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![BU of 2xcf by Molmil](/molmil-images/mine/2xcf) | Crystal structure of HCV NS3 protease with a boronate inhibitor | Descriptor: | CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, MAGNESIUM ION, NS3 PROTEASE, ... | Authors: | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E. | Deposit date: | 2010-04-22 | Release date: | 2010-06-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease. Bioorg.Med.Chem.Lett., 20, 2010
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3TP0
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![BU of 3tp0 by Molmil](/molmil-images/mine/3tp0) | Structural activation of the transcriptional repressor EthR from M. tuberculosis by single amino-acid change mimicking natural and synthetic ligands | Descriptor: | 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile, HTH-type transcriptional regulator EthR | Authors: | Carette, X, Blondiaux, N, Willery, E, Hoos, S, Lecat-Guillet, N, Lens, Z, Wohlkonig, A, Wintjens, R, Soror, S, Fr nois, F, Diri, B, Villeret, V, England, P, Lippens, G, Deprez, B, Locht, C, Willand, N, Baulard, A. | Deposit date: | 2011-09-07 | Release date: | 2011-12-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands. Nucleic Acids Res., 40, 2011
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