5NUU
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![BU of 5nuu by Molmil](/molmil-images/mine/5nuu) | Torpedo californica acetylcholinesterase in complex with a chlorotacrine-tryptophan hybrid inhibitor | Descriptor: | (2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide, Acetylcholinesterase, alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Caliandro, R, Pesaresi, A, Lamba, D. | Deposit date: | 2017-05-02 | Release date: | 2018-05-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Novel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease. Eur.J.Med.Chem., 168, 2019
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7RUU
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![BU of 7ruu by Molmil](/molmil-images/mine/7ruu) | Structure of Human ATP:Cobalamin Adenosyltransferase R190C bound to adenosylcobalamin | Descriptor: | 5'-DEOXYADENOSINE, ACETATE ION, COBALAMIN, ... | Authors: | Mascarenhas, R, Gouda, H, Koutmos, M, Banerjee, R. | Deposit date: | 2021-08-18 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Patient mutations in human ATP:cob(I)alamin adenosyltransferase differentially affect its catalytic versus chaperone functions. J.Biol.Chem., 297, 2021
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7RUT
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![BU of 7rut by Molmil](/molmil-images/mine/7rut) | Structure of Human ATP:Cobalamin Adenosyltransferase R190C bound to ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Corrinoid adenosyltransferase, GLYCEROL, ... | Authors: | Mascarenhas, R, Gouda, H, Koutmos, M, Banerjee, R. | Deposit date: | 2021-08-18 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Patient mutations in human ATP:cob(I)alamin adenosyltransferase differentially affect its catalytic versus chaperone functions. J.Biol.Chem., 297, 2021
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7RUV
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![BU of 7ruv by Molmil](/molmil-images/mine/7ruv) | Structure of Human ATP:Cobalamin Adenosyltransferase E193K bound to adenosylcobalamin | Descriptor: | 5'-DEOXYADENOSINE, COBALAMIN, Corrinoid adenosyltransferase, ... | Authors: | Mascarenhas, R, Gouda, H, Koutmos, M, Banerjee, R. | Deposit date: | 2021-08-18 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Patient mutations in human ATP:cob(I)alamin adenosyltransferase differentially affect its catalytic versus chaperone functions. J.Biol.Chem., 297, 2021
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1RGD
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![BU of 1rgd by Molmil](/molmil-images/mine/1rgd) | STRUCTURE REFINEMENT OF THE GLUCOCORTICOID RECEPTOR-DNA BINDING DOMAIN FROM NMR DATA BY RELAXATION MATRIX CALCULATIONS | Descriptor: | GLUCOCORTICOID RECEPTOR, ZINC ION | Authors: | Van Tilborg, M.A.A, Bonvin, A.M.J.J, Hard, K, Davis, A, Maler, B, Boelens, R, Yamamoto, K.R, Kaptein, R. | Deposit date: | 1995-01-06 | Release date: | 1995-02-14 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure refinement of the glucocorticoid receptor-DNA binding domain from NMR data by relaxation matrix calculations. J.Mol.Biol., 247, 1995
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4E4G
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![BU of 4e4g by Molmil](/molmil-images/mine/4e4g) | Crystal structure of putative Methylmalonate-semialdehyde dehydrogenase from Sinorhizobium meliloti 1021 | Descriptor: | Methylmalonate-semialdehyde dehydrogenase | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Zenchek, W, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2012-03-12 | Release date: | 2012-03-28 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of putative Methylmalonate-semialdehyde dehydrogenase from Sinorhizobium meliloti 1021 To be Published
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4E6M
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![BU of 4e6m by Molmil](/molmil-images/mine/4e6m) | Crystal structure of Putative dehydratase protein from Salmonella enterica subsp. enterica serovar Typhimurium (Salmonella typhimurium) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, ... | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Zenchek, W, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2012-03-15 | Release date: | 2012-04-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of Putative dehydratase protein from Salmonella enterica subsp. enterica serovar Typhimurium (Salmonella typhimurium) To be Published
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6T9E
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![BU of 6t9e by Molmil](/molmil-images/mine/6t9e) | Crystal structure of a bispecific DutaFab in complex with human PDGF | Descriptor: | DutaFab mat VH chain, DutaFab mat VL chain, Platelet-derived growth factor subunit B | Authors: | Kimbung, R, Logan, D.T, Beckmann, R, Jensen, K, Speck, J, Fenn, S, Kettenberger, H. | Deposit date: | 2019-10-28 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.989 Å) | Cite: | DutaFabs are engineered therapeutic Fab fragments that can bind two targets simultaneously. Nat Commun, 12, 2021
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5M19
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![BU of 5m19 by Molmil](/molmil-images/mine/5m19) | Crystal structure of PBP2a from MRSA in the presence of Oxacillin ligand | Descriptor: | CADMIUM ION, Penicillin-binding protein 2, beta-muramic acid | Authors: | Molina, R, Batuecas, M.T, Hermoso, J.A. | Deposit date: | 2016-10-07 | Release date: | 2017-02-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Conformational Dynamics in Penicillin-Binding Protein 2a of Methicillin-Resistant Staphylococcus aureus, Allosteric Communication Network and Enablement of Catalysis. J. Am. Chem. Soc., 139, 2017
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7BEA
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![BU of 7bea by Molmil](/molmil-images/mine/7bea) | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with inhibitor | Descriptor: | 2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine, Programmed cell death 1 ligand 1 | Authors: | Magiera-Mularz, K, Butera, R, Wazynska, M, Holak, T, Domling, A. | Deposit date: | 2020-12-22 | Release date: | 2021-06-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Imidazopyridines as PD-1/PD-L1 Antagonists. Acs Med.Chem.Lett., 12, 2021
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4RJV
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![BU of 4rjv by Molmil](/molmil-images/mine/4rjv) | Crystal Structure of a De Novo Designed Ferredoxin Fold, Northeast Structural Genomics Consortium (NESG) Target OR461 | Descriptor: | OR461 | Authors: | O'Connell, P.T, Lin, Y.-R, Guan, R, Koga, N, Koga, R, Seetharaman, J, Janjua, H, Xiao, R, Maglaqui, M, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2014-10-09 | Release date: | 2014-10-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.523 Å) | Cite: | Northeast Structural Genomics Consortium Target OR461 To be published
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5HJL
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![BU of 5hjl by Molmil](/molmil-images/mine/5hjl) | Crystal structure of class I tagatose 1,6-bisphosphate aldolase LacD from Streptococcus porcinus | Descriptor: | SULFATE ION, Tagatose 1,6-diphosphate aldolase | Authors: | Freichels, R, Kerff, F, Herman, R, Charlier, P, Galleni, M. | Deposit date: | 2016-01-13 | Release date: | 2016-12-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure and Characterization of a new class I Tagatose-1,6-bipshosphate aldolase from Streptococcus porcinus : switch in specificity directed by an Arginine To Be Published
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7BDX
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![BU of 7bdx by Molmil](/molmil-images/mine/7bdx) | Armadillo domain of HSF2BP in complex with BRCA2 peptide | Descriptor: | Breast cancer type 2 susceptibility protein, Heat shock factor 2-binding protein, MAGNESIUM ION | Authors: | Le Du, M.H, Zinn-Justin, S, Ghouil, R, Miron, S, Legrand, P. | Deposit date: | 2020-12-22 | Release date: | 2021-07-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | BRCA2 binding through a cryptic repeated motif to HSF2BP oligomers does not impact meiotic recombination. Nat Commun, 12, 2021
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6TEE
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![BU of 6tee by Molmil](/molmil-images/mine/6tee) | |
5FZ9
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![BU of 5fz9 by Molmil](/molmil-images/mine/5fz9) | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment thieno(3,2-b)thiophene-5-carboxylic acid (N06263b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | Deposit date: | 2016-03-12 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment Thieno(3,2-B)Thiophene -5-Carboxylic Acid (N06263B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) To be Published
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5FZH
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![BU of 5fzh by Molmil](/molmil-images/mine/5fzh) | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 4,5-dihydronaphtho(1,2-b)thiophene-2- carboxylicacid (N11181a) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | Descriptor: | (3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | Deposit date: | 2016-03-14 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2-Carboxylicacid (N11181A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) To be Published
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6RTY
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![BU of 6rty by Molmil](/molmil-images/mine/6rty) | Crystal structure of the Patched ectodomain in complex with nanobody NB64 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Llama-derived nanobody NB64, Protein patched homolog 1 | Authors: | Rudolf, A.F, Kowatsch, C, El Omari, K, Malinauskas, T, Kinnebrew, M, Ansell, T.B, Bishop, B, Pardon, E, Schwab, R.A, Qian, M, Duman, R, Covey, D.F, Steyaert, J, Wagner, A, Sansom, M.S.P, Rohatgi, R, Siebold, C. | Deposit date: | 2019-05-27 | Release date: | 2019-10-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The morphogen Sonic hedgehog inhibits its receptor Patched by a pincer grasp mechanism. Nat.Chem.Biol., 15, 2019
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7V2Q
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![BU of 7v2q by Molmil](/molmil-images/mine/7v2q) | T.thermophilus 30S ribosome with KsgA, class K6 | Descriptor: | 16s ribosomal RNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | Authors: | Raina, R, Singh, J, Anand, R, Vinothkumar, K.R. | Deposit date: | 2021-08-09 | Release date: | 2022-04-06 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | Decoding the Mechanism of Specific RNA Targeting by Ribosomal Methyltransferases. Acs Chem.Biol., 17, 2022
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6NNW
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![BU of 6nnw by Molmil](/molmil-images/mine/6nnw) | Tsn15 in complex with substrate intermediate | Descriptor: | (3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione, PHOSPHATE ION, PROPANOIC ACID, ... | Authors: | Paiva, F.C.R, Little, R, Leadlay, P, Dias, M.V.B. | Deposit date: | 2019-01-15 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Unexpected enzyme-catalysed [4+2] cycloaddition and rearrangement in polyether antibiotic biosynthesis Nat Catal, 2019
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6NOI
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![BU of 6noi by Molmil](/molmil-images/mine/6noi) | Crystal structure of Tsn15 in apo form | Descriptor: | DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, TRIETHYLENE GLYCOL, ... | Authors: | Little, R, Paiva, F.C.R, Dias, M.V.B, Leadlay, P. | Deposit date: | 2019-01-16 | Release date: | 2019-10-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Unexpected enzyme-catalysed [4+2] cycloaddition and rearrangement in polyether antibiotic biosynthesis Nat Catal, 2019
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5FTG
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![BU of 5ftg by Molmil](/molmil-images/mine/5ftg) | Human choline kinase a1 in complex with compound 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1- yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N- dimethyl-pyridin-4-amine (compound 10a) | Descriptor: | 1,2-ETHANEDIOL, 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine, CHOLINE KINASE ALPHA | Authors: | Schiaffino-Ortega, S, Baglioni, E, Mariotto, E, Bortolozzi, R, Serran-Aguilera, L, Rios-Marco, P, Carrasco-Jimenez, M.P, Gallo, M.A, Hurtado-Guerrero, R, Marco, C, Basso, G, Viola, G, Entrena, A, Lopez-Cara, L.C. | Deposit date: | 2016-01-13 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Design, Synthesis, Crystallization and Biological Evaluation of New Symmetrical Biscationic Compounds as Selective Inhibitors of Human Choline Kinase Alpha1 (Chokalpha1) Sci.Rep., 6, 2016
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4DN9
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![BU of 4dn9 by Molmil](/molmil-images/mine/4dn9) | CRYSTAL STRUCTURE OF putative Antibiotic biosynthesis monooxygenase from Chloroflexus aurantiacus J-10-fl | Descriptor: | 1,4-DIETHYLENE DIOXIDE, Antibiotic biosynthesis monooxygenase, SULFATE ION | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Seidel, R, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2012-02-08 | Release date: | 2012-02-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | CRYSTAL STRUCTURE OF putative Antibiotic biosynthesis monooxygenase from Chloroflexus aurantiacus J-10-fl To be Published
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7V2N
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![BU of 7v2n by Molmil](/molmil-images/mine/7v2n) | T.thermophilus 30S ribosome with KsgA, class K2 | Descriptor: | 16s ribosomal RNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | Authors: | Raina, R, Singh, J, Anand, R, Vinothkumar, K.R. | Deposit date: | 2021-08-09 | Release date: | 2022-04-06 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Decoding the Mechanism of Specific RNA Targeting by Ribosomal Methyltransferases. Acs Chem.Biol., 17, 2022
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4DNA
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![BU of 4dna by Molmil](/molmil-images/mine/4dna) | CRYSTAL STRUCTURE OF putative glutathione reductase from Sinorhizobium meliloti 1021 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Probable glutathione reductase | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Seidel, R, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2012-02-08 | Release date: | 2012-03-21 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | CRYSTAL STRUCTURE OF putative glutathione reductase from Sinorhizobium meliloti 1021 To be Published
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7V2M
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![BU of 7v2m by Molmil](/molmil-images/mine/7v2m) | T.thermophilus 30S ribosome with KsgA, class K1k4 | Descriptor: | 16s ribosomal RNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | Authors: | Raina, R, Singh, J, Anand, R, Vinothkumar, K.R. | Deposit date: | 2021-08-09 | Release date: | 2022-04-06 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Decoding the Mechanism of Specific RNA Targeting by Ribosomal Methyltransferases. Acs Chem.Biol., 17, 2022
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