6FYZ
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![BU of 6fyz by Molmil](/molmil-images/mine/6fyz) | Development and characterization of a CNS-penetrant benzhydryl hydroxamic acid class IIa histone deacetylase inhibitor | Descriptor: | (2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide, Histone deacetylase 4, SODIUM ION, ... | Authors: | Luckhurst, C.A, Maillard, M.C, Dominguez, C. | Deposit date: | 2018-03-13 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Development and characterization of a CNS-penetrant benzhydryl hydroxamic acid class IIa histone deacetylase inhibitor. Bioorg. Med. Chem. Lett., 29, 2019
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3GNZ
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![BU of 3gnz by Molmil](/molmil-images/mine/3gnz) | Toxin fold for microbial attack and plant defense | Descriptor: | 25 kDa protein elicitor, MAGNESIUM ION | Authors: | Ottmann, C, Luberacki, B, Kuefner, I, Koch, W, Brunner, F, Weyand, M, Mattinen, L, Pirhonen, M, Anderluh, G, Seitz, H.U, Nuernberger, T, Oecking, C. | Deposit date: | 2009-03-18 | Release date: | 2009-06-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | A common toxin fold mediates microbial attack and plant defense Proc.Natl.Acad.Sci.USA, 106, 2009
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4A0G
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![BU of 4a0g by Molmil](/molmil-images/mine/4a0g) | Structure of bifunctional DAPA aminotransferase-DTB synthetase from Arabidopsis thaliana in its apo form. | Descriptor: | ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, MAGNESIUM ION, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Cobessi, D, Dumas, R, Pautre, V, Meinguet, C, Ferrer, J.L, Alban, C. | Deposit date: | 2011-09-09 | Release date: | 2012-06-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.502 Å) | Cite: | Biochemical and Structural Characterization of the Arabidopsis Bifunctional Enzyme Dethiobiotin Synthetase-Diaminopelargonic Acid Aminotransferase: Evidence for Substrate Channeling in Biotin Synthesis. Plant Cell, 24, 2012
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1MJV
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![BU of 1mjv by Molmil](/molmil-images/mine/1mjv) | DISULFIDE DEFICIENT MUTANT OF VASCULAR ENDOTHELIAL GROWTH FACTOR A (C51A and C60A) | Descriptor: | Vascular Endothelial Growth Factor A | Authors: | Muller, Y.A, Heiring, C, Misselwitz, R, Welfle, K, Welfle, H. | Deposit date: | 2002-08-28 | Release date: | 2002-12-11 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The cystine knot promotes folding and not thermodynamic stability in vascular endothelial growth factor J.Biol.Chem., 277, 2002
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4AJP
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![BU of 4ajp by Molmil](/molmil-images/mine/4ajp) | Human LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol- 6yl)amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid | Descriptor: | GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, SULFATE ION, ... | Authors: | Tucker, J.A, Brassington, C, Caputo, A, Ward, R, Pearson, S, Watson, M, Tart, J, Davies, G. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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1AMM
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![BU of 1amm by Molmil](/molmil-images/mine/1amm) | 1.2 ANGSTROM STRUCTURE OF GAMMA-B CRYSTALLIN AT 150K | Descriptor: | GAMMA B-CRYSTALLIN | Authors: | Kumaraswamy, V.S, Lindley, P.F, Slingsby, C, Glover, I.D. | Deposit date: | 1996-03-20 | Release date: | 1996-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | An eye lens protein-water structure: 1.2 A resolution structure of gammaB-crystallin at 150 K. Acta Crystallogr.,Sect.D, 52, 1996
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5A2S
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![BU of 5a2s by Molmil](/molmil-images/mine/5a2s) | Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors | Descriptor: | (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, HISTONE DEACETYLASE 4, SODIUM ION, ... | Authors: | Luckhurst, C.A, Breccia, P, Stott, A.J, Aziz, O, Birch, H, Burli, R.W, Hughes, S, Jarvis, R.E, Lamers, M, Leonard, P, Matthews, K.L, McAllister, G, Pollack, S, Saville-Stones, E, Wishart, G, Yates, D, Dominguez, C. | Deposit date: | 2015-05-22 | Release date: | 2016-02-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Potent, Selective, and Cns-Penetrant Tetrasubstituted Cyclopropane Class Iia Histone Deacetylase (Hdac) Inhibitors. Acs Med.Chem.Lett., 7, 2016
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1YE8
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![BU of 1ye8 by Molmil](/molmil-images/mine/1ye8) | Crystal Structure of THEP1 from the hyperthermophile Aquifex aeolicus | Descriptor: | Hypothetical UPF0334 kinase-like protein AQ_1292, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Rossbach, M, Daumke, O, Klinger, C, Wittinghofer, A, Kaufmann, M. | Deposit date: | 2004-12-28 | Release date: | 2005-03-29 | Last modified: | 2014-11-12 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of THEP1 from the hyperthermophile Aquifex aeolicus: a variation of the RecA fold BMC Struct.Biol., 5, 2005
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4AJN
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![BU of 4ajn by Molmil](/molmil-images/mine/4ajn) | rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- yl)amino)-3-oxo-propyl)carbamoylamino)ethyl)phenyl)methyl) propanedioic acid | Descriptor: | (4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Caputo, A, Pearson, S. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4AJ1
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![BU of 4aj1 by Molmil](/molmil-images/mine/4aj1) | rat LDHA in complex with N-(2-(methylamino)-1,3-benzothiazol-6-yl) acetamide | Descriptor: | GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, MALONATE ION, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G. | Deposit date: | 2012-02-15 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4A0F
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![BU of 4a0f by Molmil](/molmil-images/mine/4a0f) | Structure of selenomethionine substituted bifunctional DAPA aminotransferase-dethiobiotin synthetase from Arabidopsis thaliana in its apo form. | Descriptor: | ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | Authors: | Cobessi, D, Dumas, R, Pautre, V, Meinguet, C, Ferrer, J.L, Alban, C. | Deposit date: | 2011-09-09 | Release date: | 2012-06-13 | Method: | X-RAY DIFFRACTION (2.714 Å) | Cite: | Biochemical and Structural Characterization of the Arabidopsis Bifunctional Enzyme Dethiobiotin Synthetase-Diaminopelargonic Acid Aminotransferase: Evidence for Substrate Channeling in Biotin Synthesis. Plant Cell, 24, 2012
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4AJJ
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![BU of 4ajj by Molmil](/molmil-images/mine/4ajj) | rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide | Descriptor: | 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G, Patel, J, Greenwood, R. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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2XYY
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![BU of 2xyy by Molmil](/molmil-images/mine/2xyy) | De Novo model of Bacteriophage P22 procapsid coat protein | Descriptor: | COAT PROTEIN | Authors: | Chen, D.-H, Baker, M.L, Hryc, C.F, DiMaio, F, Jakana, J, Wu, W, Dougherty, M, Haase-Pettingell, C, Schmid, M.F, Jiang, W, Baker, D, King, J.A, Chiu, W. | Deposit date: | 2010-11-19 | Release date: | 2011-02-02 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structural Basis for Scaffolding-Mediated Assembly and Maturation of a DsDNA Virus. Proc.Natl.Acad.Sci.USA, 108, 2011
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4AZ0
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![BU of 4az0 by Molmil](/molmil-images/mine/4az0) | crystal structure of cathepsin a, complexed with 8a. | Descriptor: | (S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | Authors: | Ruf, S, Buning, C, Schreuder, H, Horstick, G, Linz, W, Olpp, T, Pernerstorfer, J, Hiss, K, Kroll, K, Kannt, A, Kohlmann, M, Linz, D, Huebschle, T, Ruetten, H, Wirth, K, Schmidt, T, Sadowski, T. | Deposit date: | 2012-06-22 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Novel Beta-Amino Acid Derivatives as Inhibitors of Cathepsin A. J.Med.Chem., 55, 2012
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1ELP
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![BU of 1elp by Molmil](/molmil-images/mine/1elp) | GAMMA-D CRYSTALLIN STRUCTURE AT 1.95 A RESOLUTION | Descriptor: | GAMMA-D CRYSTALLIN | Authors: | Chirgadze, Yu.N, Driessen, H.P.C, Wright, G, Slingsby, C, Hay, R.E, Lindley, P.F. | Deposit date: | 1995-12-20 | Release date: | 1996-06-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure of bovine eye lens gammaD (gammaIIIb)-crystallin at 1.95 A. Acta Crystallogr.,Sect.D, 52, 1996
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1GCS
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![BU of 1gcs by Molmil](/molmil-images/mine/1gcs) | STRUCTURE OF THE BOVINE GAMMA-B CRYSTALLIN AT 150K | Descriptor: | GAMMA-B CRYSTALLIN | Authors: | Najmudin, S, Lindley, P, Slingsby, C, Bateman, O, Myles, D, Kumaraswamy, S, Glover, I. | Deposit date: | 1994-01-27 | Release date: | 1994-04-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of the Bovine Gamma-B Crystallin at 150K J.CHEM.SOC.,FARADAY TRANS., 89, 1993
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4A0R
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![BU of 4a0r by Molmil](/molmil-images/mine/4a0r) | Structure of bifunctional DAPA aminotransferase-DTB synthetase from Arabidopsis thaliana bound to dethiobiotin (DTB). | Descriptor: | 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID, ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, L(+)-TARTARIC ACID, ... | Authors: | Cobessi, D, Dumas, R, Pautre, V, Meinguet, C, Ferrer, J.L, Alban, C. | Deposit date: | 2011-09-12 | Release date: | 2012-06-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Biochemical and Structural Characterization of the Arabidopsis Bifunctional Enzyme Dethiobiotin Synthetase-Diaminopelargonic Acid Aminotransferase: Evidence for Substrate Channeling in Biotin Synthesis. Plant Cell, 24, 2012
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4AJH
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![BU of 4ajh by Molmil](/molmil-images/mine/4ajh) | rat LDHA in complex with N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido- propanamide and 2-(4-bromophenoxy)propanedioic acid | Descriptor: | 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Greenwood, R, Pearson, S, Debreczeni, J. | Deposit date: | 2012-02-16 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4AJ4
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![BU of 4aj4 by Molmil](/molmil-images/mine/4aj4) | rat LDHA in complex with 4-((2-allylsulfanyl-1,3-benzothizol-6-yl) amino)-4-oxo-butanoic acid | Descriptor: | 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid, L-LACTATE DEHYDROGENASE A CHAIN, MALONATE ION | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G. | Deposit date: | 2012-02-15 | Release date: | 2012-03-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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2Y1Y
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![BU of 2y1y by Molmil](/molmil-images/mine/2y1y) | Human alphaB crystallin ACD(residues 71-157) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ALPHA-CRYSTALLIN B CHAIN, | Authors: | Naylor, C.E, Bagneris, C, Clark, A.R, Keep, N.H, Slingsby, C. | Deposit date: | 2010-12-10 | Release date: | 2011-03-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of R120G Disease Mutant of Human Alphab-Crystallin Domain Dimer Shows Closure of a Groove J.Mol.Biol., 408, 2011
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2Y1Z
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![BU of 2y1z by Molmil](/molmil-images/mine/2y1z) | Human alphaB Crystallin ACD R120G | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ALPHA-CRYSTALLIN B CHAIN | Authors: | Clark, A.R, Bagneris, C, Naylor, C.E, Keep, N.H, Slingsby, C. | Deposit date: | 2010-12-10 | Release date: | 2011-03-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of R120G Disease Mutant of Human Alphab-Crystallin Domain Dimer Shows Closure of a Groove J.Mol.Biol., 408, 2011
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4A0H
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![BU of 4a0h by Molmil](/molmil-images/mine/4a0h) | Structure of bifunctional DAPA aminotransferase-DTB synthetase from Arabidopsis thaliana bound to 7-keto 8-amino pelargonic acid (KAPA) | Descriptor: | 7-KETO-8-AMINOPELARGONIC ACID, ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, L(+)-TARTARIC ACID, ... | Authors: | Cobessi, D, Dumas, R, Pautre, V, Meinguet, C, Ferrer, J.L, Alban, C. | Deposit date: | 2011-09-09 | Release date: | 2012-06-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.808 Å) | Cite: | Biochemical and Structural Characterization of the Arabidopsis Bifunctional Enzyme Dethiobiotin Synthetase-Diaminopelargonic Acid Aminotransferase: Evidence for Substrate Channeling in Biotin Synthesis. Plant Cell, 24, 2012
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4AZ3
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![BU of 4az3 by Molmil](/molmil-images/mine/4az3) | crystal structure of cathepsin a, complexed with 15a | Descriptor: | (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | Authors: | Ruf, S, Buning, C, Schreuder, H, Horstick, G, Linz, W, Olpp, T, Pernerstorfer, J, Hiss, K, Kroll, K, Kannt, A, Kohlmann, M, Linz, D, Huebschle, T, Ruetten, H, Wirth, K, Schmidt, T, Sadowski, T. | Deposit date: | 2012-06-22 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Novel Beta-Amino Acid Derivatives as Inhibitors of Cathepsin A. J.Med.Chem., 55, 2012
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6SP1
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![BU of 6sp1 by Molmil](/molmil-images/mine/6sp1) | KEAP1 IN COMPLEX WITH COMPOUND 6 | Descriptor: | (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | Authors: | Ontoria, J.M, Biancofiore, I, Fezzardi, P, Torrente de Haro, E, Colarusso, S, Bianchi, E, Andreini, M, Patsilinakos, A, Summa, V, Pacifici, R, Munoz-Sanjuan, I, Park, L, Bresciani, A, Dominguez, C, Toledo-Sherman, L, Harper, S. | Deposit date: | 2019-08-30 | Release date: | 2020-06-03 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction. Acs Med.Chem.Lett., 11, 2020
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2Y22
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![BU of 2y22 by Molmil](/molmil-images/mine/2y22) | Human AlphaB-crystallin Domain (residues 67-157) | Descriptor: | ALPHA-CRYSTALLIN B | Authors: | Naylor, C.E, Bagneris, C, Clark, A.R, Keep, N.H, Slingsby, C. | Deposit date: | 2010-12-13 | Release date: | 2011-03-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Crystal Structure of R120G Disease Mutant of Human Alphab-Crystallin Domain Dimer Shows Closure of a Groove J.Mol.Biol., 408, 2011
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