2Y5K
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![BU of 2y5k by Molmil](/molmil-images/mine/2y5k) | Orally active aminopyridines as inhibitors of tetrameric fructose 1,6- bisphosphatase | Descriptor: | 1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA, FRUCTOSE-1,6-BISPHOSPHATASE 1 | Authors: | Ruf, A, Hebeisen, P, Haap, W, Kuhn, B, Mohr, P, Wessel, H.P, Zutter, U, Kirchner, S, Benz, J, Joseph, C, Alvarez-Sanchez, R, Gubler, M, Schott, B, Benardeau, A, Tozzo, E, Kitas, E. | Deposit date: | 2011-01-14 | Release date: | 2011-05-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Orally Active Aminopyridines as Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase. Bioorg.Med.Chem.Lett., 21, 2011
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2Y5L
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![BU of 2y5l by Molmil](/molmil-images/mine/2y5l) | orally active aminopyridines as inhibitors of tetrameric fructose 1,6- bisphosphatase | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATASE 1, N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide | Authors: | ruf, a, hebeisen, p, haap, w, kuhn, b, mohr, p, wessel, h.p, zutter, u, kirchner, s, benz, j, joseph, c, alvarez-sanchez, r, gubler, m, schott, b, benardeau, a, tozzo, e, kitas, e. | Deposit date: | 2011-01-14 | Release date: | 2011-05-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Orally Active Aminopyridines as Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase. Bioorg.Med.Chem.Lett., 21, 2011
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2XJQ
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![BU of 2xjq by Molmil](/molmil-images/mine/2xjq) | X-ray structure of the N-terminal domain of the flocculin Flo5 from Saccharomyces cerevisiae | Descriptor: | CHLORIDE ION, FLOCCULATION PROTEIN FLO5, GLYCEROL, ... | Authors: | Veelders, M, Brueckner, S, Ott, D, Unverzagt, C, Moesch, H.-U, Essen, L.-O. | Deposit date: | 2010-07-06 | Release date: | 2010-12-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structural Basis of Flocculin-Mediated Social Behavior in Yeast Proc.Natl.Acad.Sci.USA, 107, 2010
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2WRZ
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![BU of 2wrz by Molmil](/molmil-images/mine/2wrz) | Crystal structure of an arabinose binding protein with designed serotonin binding site in open, ligand-free state | Descriptor: | L-ARABINOSE-BINDING PERIPLASMIC PROTEIN | Authors: | Schreier, B, Stumpp, C, Wiesner, S, Hocker, B. | Deposit date: | 2009-09-03 | Release date: | 2009-10-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Computational Design of Ligand Binding is not a Solved Problem Proc.Natl.Acad.Sci.USA, 106, 2009
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2XJR
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![BU of 2xjr by Molmil](/molmil-images/mine/2xjr) | X-ray structure of the N-terminal domain of the flocculin Flo5 from Saccharomyces cerevisiae in complex with calcium and Man5(D2-D3) | Descriptor: | CALCIUM ION, CHLORIDE ION, FLOCCULATION PROTEIN FLO5, ... | Authors: | Veelders, M, Brueckner, S, Ott, D, Unverzagt, C, Moesch, H.-U, Essen, L.-O. | Deposit date: | 2010-07-06 | Release date: | 2010-12-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Structural Basis of Flocculin-Mediated Social Behavior in Yeast Proc.Natl.Acad.Sci.USA, 107, 2010
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4AJD
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![BU of 4ajd by Molmil](/molmil-images/mine/4ajd) | Identification and structural characterization of PDE10 fragment inhibitors | Descriptor: | 2-ETHYL-4-METHYL-PHTHALAZIN-1-ONE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ... | Authors: | Johansson, P, Albert, J.S, Spadola, L, Akerud, T, Back, E, Hillertz, P, Horsefeld, R, Scott, C, Spear, N, Tian, G, Tigerstrom, A, Aharony, D, Geschwindner, S. | Deposit date: | 2012-02-16 | Release date: | 2013-03-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification and Structural Characterization of Pde10 Fragment Inhibitors To be Published
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2XJT
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![BU of 2xjt by Molmil](/molmil-images/mine/2xjt) | X-ray structure of the N-terminal domain of the flocculin Flo5 from Saccharomyces cerevisiae in complex with calcium and Man5(D1) | Descriptor: | CALCIUM ION, CHLORIDE ION, FLOCCULATION PROTEIN FLO5, ... | Authors: | Veelders, M, Brueckner, S, Ott, D, Unverzagt, C, Moesch, H.-U, Essen, L.-O. | Deposit date: | 2010-07-06 | Release date: | 2010-12-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural Basis of Flocculin-Mediated Social Behavior in Yeast Proc.Natl.Acad.Sci.USA, 107, 2010
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4AU8
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![BU of 4au8 by Molmil](/molmil-images/mine/4au8) | Crystal structure of compound 4a in complex with cdk5, showing an unusual binding mode to the hinge region via a water molecule | Descriptor: | 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide, CYCLIN-DEPENDENT KINASE 5, IMIDAZOLE, ... | Authors: | Malmstrom, J, Viklund, J, Slivo, C, Costa, A, Maudet, M, Sandelin, C, Hiller, G, Olsson, L.L, Aagaard, A, Geschwindner, S, Xue, Y, Vasange, M. | Deposit date: | 2012-05-14 | Release date: | 2013-03-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Synthesis and Structure-Activity Relationship of 4-(1,3-Benzothiazol-2-Yl)-Thiophene-2-Sulfonamides as Cyclin-Dependent Kinase 5 (Cdk5)/P25 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4AJF
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![BU of 4ajf by Molmil](/molmil-images/mine/4ajf) | Identification and structural characterization of PDE10 fragment inhibitors | Descriptor: | CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, MAGNESIUM ION, ... | Authors: | Johansson, P, Albert, J.S, Spadola, L, Akerud, T, Back, E, Hillertz, P, Horsefeld, R, Scott, C, Spear, N, Tian, G, Tigerstrom, A, Aharony, D, Geschwindner, S. | Deposit date: | 2012-02-16 | Release date: | 2013-03-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification and Structural Characterization of Pde10 Fragment Inhibitors To be Published
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4A2S
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![BU of 4a2s by Molmil](/molmil-images/mine/4a2s) | Structure of the engineered retro-aldolase RA95.5 | Descriptor: | 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE, INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE | Authors: | Giger, L, Caner, S, Kast, P, Baker, D, Ban, N, Hilvert, D. | Deposit date: | 2011-09-28 | Release date: | 2012-11-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Evolution of a designed retro-aldolase leads to complete active site remodeling. Nat.Chem.Biol., 9, 2013
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2VA5
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![BU of 2va5 by Molmil](/molmil-images/mine/2va5) | X-ray crystal structure of beta secretase complexed with compound 8c | Descriptor: | 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L, Patel, S, Spear, N, Tian, G. | Deposit date: | 2007-08-30 | Release date: | 2007-11-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
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2VA7
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![BU of 2va7 by Molmil](/molmil-images/mine/2va7) | X-ray crystal structure of beta secretase complexed with compound 27 | Descriptor: | (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | Deposit date: | 2007-08-30 | Release date: | 2007-11-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
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2VA6
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![BU of 2va6 by Molmil](/molmil-images/mine/2va6) | X-ray crystal structure of beta secretase complexed with compound 24 | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA SECRETASE 1, IODIDE ION | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | Deposit date: | 2007-08-30 | Release date: | 2007-11-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
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3CD2
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![BU of 3cd2 by Molmil](/molmil-images/mine/3cd2) | LIGAND INDUCED CONFORMATIONAL CHANGES IN THE CRYSTAL STRUCTURES OF PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE COMPLEXES WITH FOLATE AND NADP+ | Descriptor: | DIHYDROFOLATE REDUCTASE, METHOTREXATE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cody, V, Galitsky, N, Rak, D, Luft, J, Pangborn, W, Queener, S. | Deposit date: | 1999-03-16 | Release date: | 2000-03-29 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Ligand-induced conformational changes in the crystal structures of Pneumocystis carinii dihydrofolate reductase complexes with folate and NADP+. Biochemistry, 38, 1999
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3S96
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![BU of 3s96 by Molmil](/molmil-images/mine/3s96) | Crystal structure of 3B5H10 | Descriptor: | 3B5H10 FAB heavy chain, 3B5H10 FAB light chain | Authors: | Weisgraber, K, Peters-Libeu, C, Rutenber, E, Newhouse, Y, Finkbeiner, S. | Deposit date: | 2011-05-31 | Release date: | 2012-02-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Disease-associated polyglutamine stretches in monomeric huntingtin adopt a compact structure. J.Mol.Biol., 421, 2012
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2V5G
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![BU of 2v5g by Molmil](/molmil-images/mine/2v5g) | Crystal structure of the mutated N263A YscU C-terminal domain | Descriptor: | CHLORIDE ION, YSCU | Authors: | Wiesand, U, Sorg, I, Amstutz, M, Wagner, S, Van Den Heuvel, J, Luehrs, T, Cornelis, G.R, Heinz, D.W. | Deposit date: | 2008-10-06 | Release date: | 2008-11-04 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of the Type III Secretion Recognition Protein Yscu from Yersinia Enterocolitica J.Mol.Biol., 385, 2009
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2HZS
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![BU of 2hzs by Molmil](/molmil-images/mine/2hzs) | Structure of the Mediator head submodule Med8C/18/20 | Descriptor: | RNA polymerase II mediator complex subunit 18, RNA polymerase II mediator complex subunit 20, RNA polymerase II mediator complex subunit 8 | Authors: | Lariviere, L, Geiger, S, Hoeppner, S, Rother, S, Straesser, K, Cramer, P. | Deposit date: | 2006-08-09 | Release date: | 2006-09-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure and TBP binding of the Mediator head subcomplex Med8-Med18-Med20. Nat.Struct.Mol.Biol., 13, 2006
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2HZM
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![BU of 2hzm by Molmil](/molmil-images/mine/2hzm) | Structure of the Mediator head subcomplex Med18/20 | Descriptor: | PHOSPHATE ION, RNA polymerase II mediator complex subunit 18, RNA polymerase II mediator complex subunit 20 | Authors: | Lariviere, L, Geiger, S, Hoeppner, S, Rother, S, Straesser, K, Cramer, P. | Deposit date: | 2006-08-09 | Release date: | 2006-09-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure and TBP binding of the Mediator head subcomplex Med8-Med18-Med20. Nat.Struct.Mol.Biol., 13, 2006
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6QZJ
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![BU of 6qzj by Molmil](/molmil-images/mine/6qzj) | Crystal structure of human Aquaporin 7 at 2.2 A resolution | Descriptor: | Aquaporin-7, GLYCEROL, PHOSPHATE ION | Authors: | de Mare, S.W.-H, Venskutonyte, R, Eltschkner, S, Lindkvist-Petersson, K. | Deposit date: | 2019-03-11 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Basis for Glycerol Efflux and Selectivity of Human Aquaporin 7. Structure, 28, 2020
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6QZI
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![BU of 6qzi by Molmil](/molmil-images/mine/6qzi) | Crystal structure of human Aquaporin 7 at 1.9 A resolution | Descriptor: | Aquaporin-7, GLYCEROL, PHOSPHATE ION | Authors: | de Mare, S.W.-H, Venskutonyte, R, Eltschkner, S, Lindkvist-Petersson, K. | Deposit date: | 2019-03-11 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis for Glycerol Efflux and Selectivity of Human Aquaporin 7. Structure, 28, 2020
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5SWW
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![BU of 5sww by Molmil](/molmil-images/mine/5sww) | Crystal Structure of Human APOBEC3A complexed with ssDNA | Descriptor: | DNA 15-Mer, DNA dC->dU-editing enzyme APOBEC-3A, GLYCEROL, ... | Authors: | Shi, K, Banerjee, S, Kurahashi, K, Aihara, H. | Deposit date: | 2016-08-09 | Release date: | 2016-12-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.151 Å) | Cite: | Structural basis for targeted DNA cytosine deamination and mutagenesis by APOBEC3A and APOBEC3B. Nat. Struct. Mol. Biol., 24, 2017
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5TD5
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![BU of 5td5 by Molmil](/molmil-images/mine/5td5) | Crystal Structure of Human APOBEC3B variant complexed with ssDNA | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DNA (5'-D(P*TP*TP*CP*AP*T)-3'), ... | Authors: | Shi, K, Banerjee, S, Kurahashi, K, Aihara, H. | Deposit date: | 2016-09-16 | Release date: | 2016-12-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.718 Å) | Cite: | Structural basis for targeted DNA cytosine deamination and mutagenesis by APOBEC3A and APOBEC3B. Nat. Struct. Mol. Biol., 24, 2017
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1POZ
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![BU of 1poz by Molmil](/molmil-images/mine/1poz) | SOLUTION STRUCTURE OF THE HYALURONAN BINDING DOMAIN OF HUMAN CD44 | Descriptor: | CD44 antigen | Authors: | Teriete, P, Banerji, S, Blundell, C.D, Kahmann, J.D, Pickford, A.R, Wright, A.J, Campbell, I.D, Jackson, D.G, Day, A.J. | Deposit date: | 2003-06-16 | Release date: | 2004-03-16 | Last modified: | 2021-10-27 | Method: | SOLUTION NMR | Cite: | Structure of the Regulatory Hyaluronan Binding Domain in the Inflammatory Leukocyte Homing Receptor CD44. Mol.Cell, 13, 2004
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5U8Y
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![BU of 5u8y by Molmil](/molmil-images/mine/5u8y) | Crystal structure of Co-CAO1 | Descriptor: | COBALT (II) ION, Carotenoid oxygenase 1 | Authors: | Sui, X, Palczewski, K, Banerjee, S, Kiser, P.D. | Deposit date: | 2016-12-15 | Release date: | 2017-05-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure and Spectroscopy of Alkene-Cleaving Dioxygenases Containing an Atypically Coordinated Non-Heme Iron Center. Biochemistry, 56, 2017
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1RJ1
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![BU of 1rj1 by Molmil](/molmil-images/mine/1rj1) | Crystal Structure of a Cell Wall Invertase Inhibitor from Tobacco | Descriptor: | invertase inhibitor | Authors: | Hothorn, M, D'Angelo, I, Marquez, J.A, Greiner, S, Scheffzek, K. | Deposit date: | 2003-11-18 | Release date: | 2004-02-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | The invertase inhibitor Nt-CIF from tobacco: a highly thermostable four-helix bundle with an unusual N-terminal extension J.Mol.Biol., 335, 2004
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