6Y1K
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![BU of 6y1k by Molmil](/molmil-images/mine/6y1k) | Crystal structure of the unmodified A.17 antibody FAB fragment - L47R mutant | Descriptor: | FAB A.17 L47R mutant Heavy Chain, FAB A.17 L47R mutant Light Chain | Authors: | Chatziefthimiou, S, Stepanova, A, Mokrushina, Y, Smirnov, I, Gabibov, A, Wilmanns, M. | Deposit date: | 2020-02-12 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers. Proc.Natl.Acad.Sci.USA, 117, 2020
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6Y25
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![BU of 6y25 by Molmil](/molmil-images/mine/6y25) | Streptavidin mutant S112R,K121E with a biotC4-1 cofactor - an artificial iron hydroxylase | Descriptor: | Streptavidin, biotC4-1 cofactor | Authors: | Serrano-Plana, J, Rumo, C, Rebelein, J.G, Peterson, R.L, Barnet, M, Ward, T.R. | Deposit date: | 2020-02-14 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Enantioselective Hydroxylation of Benzylic C(sp3)-H Bonds by an Artificial Iron Hydroxylase Based on the Biotin-Streptavidin Technology. J.Am.Chem.Soc., 142, 2020
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3CD0
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![BU of 3cd0 by Molmil](/molmil-images/mine/3cd0) | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | Descriptor: | (3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | Deposit date: | 2008-02-26 | Release date: | 2008-06-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase. J.Med.Chem., 51, 2008
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3CD7
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![BU of 3cd7 by Molmil](/molmil-images/mine/3cd7) | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | Descriptor: | (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | Deposit date: | 2008-02-26 | Release date: | 2008-06-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase. J.Med.Chem., 51, 2008
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6Y34
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![BU of 6y34 by Molmil](/molmil-images/mine/6y34) | Streptavidin wildtype with a biotC5-1 cofactor - an artificial iron hydroxylase | Descriptor: | GLYCEROL, Streptavidin, biotC5-1 cofactor | Authors: | Serrano-Plana, J, Rumo, C, Rebelein, J.G, Peterson, R.L, Barnet, M, Ward, T.R. | Deposit date: | 2020-02-17 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.307 Å) | Cite: | Enantioselective Hydroxylation of Benzylic C(sp3)-H Bonds by an Artificial Iron Hydroxylase Based on the Biotin-Streptavidin Technology. J.Am.Chem.Soc., 142, 2020
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3CDB
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![BU of 3cdb by Molmil](/molmil-images/mine/3cdb) | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | Descriptor: | (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | Deposit date: | 2008-02-26 | Release date: | 2008-06-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase. J.Med.Chem., 51, 2008
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2DZC
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![BU of 2dzc by Molmil](/molmil-images/mine/2dzc) | Crystal Structure Of Biotin Protein Ligase From Pyrococcus Horikoshii, Mutation R48A | Descriptor: | biotin--[acetyl-CoA-carboxylase] ligase | Authors: | Bagautdinov, B, Taketa, M, Matsuura, Y, Kunishima, N, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2006-09-27 | Release date: | 2007-03-27 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Protein biotinylation visualized by a complex structure of biotin protein ligase with a substrate J.Biol.Chem., 283, 2008
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6Y3A
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3CS5
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![BU of 3cs5 by Molmil](/molmil-images/mine/3cs5) | NblA protein from Synechococcus elongatus PCC 7942 | Descriptor: | Phycobilisome degradation protein nblA | Authors: | Dines, M, Sendersky, E, Schwarz, R, Adir, N. | Deposit date: | 2008-04-09 | Release date: | 2008-09-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural, Functional, and Mutational Analysis of the NblA Protein Provides Insight into Possible Modes of Interaction with the Phycobilisome J.Biol.Chem., 283, 2008
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4OTG
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![BU of 4otg by Molmil](/molmil-images/mine/4otg) | Crystal Structure of PRK1 Catalytic Domain in Complex with Lestaurtinib | Descriptor: | Lestaurtinib, Serine/threonine-protein kinase N1 | Authors: | Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B. | Deposit date: | 2014-02-13 | Release date: | 2014-08-27 | Last modified: | 2022-12-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes. Plos One, 9, 2014
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6YCF
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![BU of 6ycf by Molmil](/molmil-images/mine/6ycf) | Structure the bromelain protease from Ananas comosus in complex with the E64 inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, FBSB, ... | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | Deposit date: | 2020-03-18 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity. Sci Rep, 10, 2020
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4OVW
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![BU of 4ovw by Molmil](/molmil-images/mine/4ovw) | ENDOGLUCANASE I COMPLEXED WITH EPOXYBUTYL CELLOBIOSE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(beta-D-glucopyranosyloxy)-2,2-dihydroxybutyl propanoate, ENDOGLUCANASE I | Authors: | Davies, G.J, Schulein, M. | Deposit date: | 1997-10-06 | Release date: | 1998-04-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of the endoglucanase I from Fusarium oxysporum: native, cellobiose, and 3,4-epoxybutyl beta-D-cellobioside-inhibited forms, at 2.3 A resolution. Biochemistry, 36, 1997
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6YFD
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![BU of 6yfd by Molmil](/molmil-images/mine/6yfd) | Virus-like particle of Beihai levi-like virus 14 | Descriptor: | coat protein | Authors: | Rumnieks, J, Kalnins, G, Sisovs, M, Lieknina, I, Tars, K. | Deposit date: | 2020-03-26 | Release date: | 2020-09-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Three-dimensional structure of 22 uncultured ssRNA bacteriophages: Flexibility of the coat protein fold and variations in particle shapes. Sci Adv, 6, 2020
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3D1A
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4OTH
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![BU of 4oth by Molmil](/molmil-images/mine/4oth) | Crystal Structure of PRK1 Catalytic Domain in Complex with Ro-31-8220 | Descriptor: | BISINDOLYLMALEIMIDE IX, Serine/threonine-protein kinase N1 | Authors: | Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B. | Deposit date: | 2014-02-13 | Release date: | 2014-08-27 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes. Plos One, 9, 2014
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3CYI
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![BU of 3cyi by Molmil](/molmil-images/mine/3cyi) | Crystal Structure of Human Sulfiredoxin (Srx) in Complex with ATP:Mg2+ | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Sulfiredoxin-1 | Authors: | Jonsson, T.J, Murray, M.S, Johnson, L.C, Lowther, W.T. | Deposit date: | 2008-04-25 | Release date: | 2008-07-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Reduction of Cysteine Sulfinic Acid in Peroxiredoxin by Sulfiredoxin Proceeds Directly through a Sulfinic Phosphoryl Ester Intermediate. J.Biol.Chem., 283, 2008
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6YFM
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![BU of 6yfm by Molmil](/molmil-images/mine/6yfm) | Virus-like particle of bacteriophage ESE021 | Descriptor: | ZINC ION, coat protein | Authors: | Rumnieks, J, Kalnins, G, Sisovs, M, Lieknina, I, Tars, K. | Deposit date: | 2020-03-26 | Release date: | 2020-09-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.762 Å) | Cite: | Three-dimensional structure of 22 uncultured ssRNA bacteriophages: Flexibility of the coat protein fold and variations in particle shapes. Sci Adv, 6, 2020
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6YFS
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![BU of 6yfs by Molmil](/molmil-images/mine/6yfs) | Virus-like particle of bacteriophage PQ-465 | Descriptor: | coat protein | Authors: | Rumnieks, J, Kalnins, G, Sisovs, M, Lieknina, I, Tars, K. | Deposit date: | 2020-03-26 | Release date: | 2020-09-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.498 Å) | Cite: | Three-dimensional structure of 22 uncultured ssRNA bacteriophages: Flexibility of the coat protein fold and variations in particle shapes. Sci Adv, 6, 2020
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3CZM
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3D3P
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6YI4
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![BU of 6yi4 by Molmil](/molmil-images/mine/6yi4) | Structure of IMP-13 metallo-beta-lactamase complexed with citrate anion | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... | Authors: | Zak, K.M, Zhou, R.X, Softley, C.A, Bostock, M.J, Sattler, M, Popowicz, G.M. | Deposit date: | 2020-03-31 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of IMP-13 metallo-beta-lactamase complexed with citrate anion Not published
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6YIK
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![BU of 6yik by Molmil](/molmil-images/mine/6yik) | Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand | Descriptor: | (3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-carboxamide, CREBBP | Authors: | Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P. | Deposit date: | 2020-04-01 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand To Be Published
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6YKD
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![BU of 6ykd by Molmil](/molmil-images/mine/6ykd) | Human Pim-1 kinase in complex with an inhibitor identified by virtual screening | Descriptor: | ACETATE ION, GLYCEROL, Serine/threonine-protein kinase pim-1, ... | Authors: | Schneider, P, Welin, M, Svensson, B, Walse, B, Schneider, G. | Deposit date: | 2020-04-06 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Virtual Screening and Design with Machine Intelligence Applied to Pim-1 Kinase Inhibitors. Mol Inform, 39, 2020
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4OY6
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![BU of 4oy6 by Molmil](/molmil-images/mine/4oy6) | Structure of ScLPMO10B in complex with copper. | Descriptor: | ACETATE ION, COPPER (II) ION, Putative secreted cellulose-binding protein, ... | Authors: | Forsberg, Z, Mackenzie, A.K, Sorlie, M, Rohr, A.K, Helland, R, Arvai, A.S, Vaaje-Kolstad, G, Eijsink, V.G.H. | Deposit date: | 2014-02-11 | Release date: | 2014-05-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Structural and functional characterization of a conserved pair of bacterial cellulose-oxidizing lytic polysaccharide monooxygenases. Proc.Natl.Acad.Sci.USA, 111, 2014
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6YNT
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![BU of 6ynt by Molmil](/molmil-images/mine/6ynt) | Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, ... | Authors: | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | Deposit date: | 2020-04-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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