7OY6
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![BU of 7oy6 by Molmil](/molmil-images/mine/7oy6) | Crystal structure of human DYRK1A in complex with ARN25068 | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | Authors: | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Ortega, J, Girotto, S, Cavalli, A. | Deposit date: | 2021-06-23 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders. Eur.J.Med.Chem., 229, 2022
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7OY5
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![BU of 7oy5 by Molmil](/molmil-images/mine/7oy5) | Crystal structure of GSK3Beta in complex with ARN25068 | Descriptor: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | Authors: | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Giabbai, B, Storici, P, Ortega, J, Girotto, S, Cavalli, A. | Deposit date: | 2021-06-23 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders. Eur.J.Med.Chem., 229, 2022
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5ZF0
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![BU of 5zf0 by Molmil](/molmil-images/mine/5zf0) | X-ray Structure of the Electron Transfer Complex between Ferredoxin and Photosystem I | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | Authors: | Kubota-Kawai, H, Mutoh, R, Shinmura, K, Setif, P, Nowaczyk, M, Roegner, M, Ikegami, T, Tanaka, T, Kurisu, G. | Deposit date: | 2018-03-01 | Release date: | 2018-04-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (4.2 Å) | Cite: | X-ray structure of an asymmetrical trimeric ferredoxin-photosystem I complex Nat Plants, 4, 2018
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6FYB
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![BU of 6fyb by Molmil](/molmil-images/mine/6fyb) | The crystal structure of EncM L144M mutant | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Putative FAD-dependent oxygenase EncM | Authors: | Saleem-Batcha, R, Teufel, R. | Deposit date: | 2018-03-11 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.882 Å) | Cite: | Enzymatic control of dioxygen binding and functionalization of the flavin cofactor. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6GAA
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![BU of 6gaa by Molmil](/molmil-images/mine/6gaa) | BACTERIORHODOPSIN, 430 FS STATE, REAL-SPACE REFINED AGAINST 15% EXTRAPOLATED STRUCTURE FACTORS | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Nass Kovacs, G, Colletier, J.-P, Gruenbein, M.L, Stensitzki, T, Batyuk, A, Carbajo, S, Doak, R.B, Ehrenberg, D, Foucar, L, Gasper, R, Gorel, A, Hilpert, M, Kloos, M, Koglin, J, Reinstein, J, Roome, C.M, Schlesinger, R, Seaberg, M, Shoeman, R.L, Stricker, M, Boutet, S, Haacke, S, Heberle, J, Domratcheva, T, Schlichting, I. | Deposit date: | 2018-04-11 | Release date: | 2019-04-24 | Last modified: | 2019-07-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin. Nat Commun, 10, 2019
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6FLW
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![BU of 6flw by Molmil](/molmil-images/mine/6flw) | Structure of AcmJRL, a mannose binding jacalin related lectin from Ananas comosus. | Descriptor: | CITRIC ACID, Jacalin-like lectin | Authors: | Azarkan, M, Herman, R, El Mahyaoui, R, Sauvage, E, Vanden Broeck, A, Charlier, P. | Deposit date: | 2018-01-29 | Release date: | 2018-08-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Biochemical and structural characterization of a mannose binding jacalin-related lectin with two-sugar binding sites from pineapple (Ananas comosus) stem. Sci Rep, 8, 2018
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5KKG
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![BU of 5kkg by Molmil](/molmil-images/mine/5kkg) | Crystal structure of E72A mutant of ancestral protein ancMT of ADP-dependent sugar kinases family | Descriptor: | ADENOSINE MONOPHOSPHATE, GLYCEROL, IODIDE ION, ... | Authors: | Castro-Fernandez, V, Herrera-Morande, A, Zamora, R, Merino, F, Pereira, H.M, Brandao-Neto, J, Garratt, R, Guixe, V. | Deposit date: | 2016-06-21 | Release date: | 2017-07-26 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.608 Å) | Cite: | Reconstructed ancestral enzymes reveal that negative selection drove the evolution of substrate specificity in ADP-dependent kinases. J. Biol. Chem., 292, 2017
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1ID4
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![BU of 1id4 by Molmil](/molmil-images/mine/1id4) | CRYSTAL STRUCTURE OF THE CATALYTIC SITE MUTANT (H157Q) OF THE HUMAN CYTOMEGALOVIRUS PROTEASE | Descriptor: | CAPSID PROTEIN P40: ASSEMBLIN PROTEASE | Authors: | Khayat, R, Batra, R, Massariol, M.J, Lagace, L, Tong, L. | Deposit date: | 2001-04-03 | Release date: | 2001-06-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Investigating the role of histidine 157 in the catalytic activity of human cytomegalovirus protease. Biochemistry, 40, 2001
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2BL1
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![BU of 2bl1 by Molmil](/molmil-images/mine/2bl1) | Crystal structure of a putative phosphinothricin Acetyltransferase (PA4866) from Pseudomonas aeruginosa PAC1 | Descriptor: | AZIDE ION, GLYCEROL, PUTATIVE PHOSPHINOTHRICIN N-ACETYLTRANSFERASE PA4866, ... | Authors: | Davies, A.M, Tata, R, Agha, R, Sutton, B.J, Brown, P.R. | Deposit date: | 2005-02-24 | Release date: | 2005-09-21 | Last modified: | 2019-06-12 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of a Putative Phosphinothricin Acetyltransferase (Pa4866) from Pseudomonas Aeruginosa Pac1 Proteins: Struct., Funct., Bioinf., 61, 2005
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5IUS
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![BU of 5ius by Molmil](/molmil-images/mine/5ius) | Crystal structure of human PD-L1 in complex with high affinity PD-1 mutant | Descriptor: | CHLORIDE ION, Programmed cell death 1 ligand 1, Programmed cell death protein 1 | Authors: | Pascolutti, R, Sun, X, Kao, J, Maute, R, Ring, A.M, Bowman, G.R, Kruse, A.C. | Deposit date: | 2016-03-18 | Release date: | 2016-09-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.889 Å) | Cite: | Structure and Dynamics of PD-L1 and an Ultra-High-Affinity PD-1 Receptor Mutant. Structure, 24, 2016
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6GAE
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![BU of 6gae by Molmil](/molmil-images/mine/6gae) | BACTERIORHODOPSIN, 560 FS STATE, REAL-SPACE REFINED AGAINST 15% EXTRAPOLATED STRUCTURE FACTORS | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Nass Kovacs, G, Colletier, J.-P, Gruenbein, M.L, Stensitzki, T, Batyuk, A, Carbajo, S, Doak, R.B, Ehrenberg, D, Foucar, L, Gasper, R, Gorel, A, Hilpert, M, Kloos, M, Koglin, J, Reinstein, J, Roome, C.M, Schlesinger, R, Seaberg, M, Shoeman, R.L, Stricker, M, Boutet, S, Haacke, S, Heberle, J, Domratcheva, T, Schlichting, I. | Deposit date: | 2018-04-11 | Release date: | 2019-04-24 | Last modified: | 2019-07-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin. Nat Commun, 10, 2019
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1HAZ
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![BU of 1haz by Molmil](/molmil-images/mine/1haz) | Snapshots of serine protease catalysis: (C) acyl-enzyme intermediate between porcine pancreatic elastase and human beta-casomorphin-7 jumped to pH 9 for 1 minute | Descriptor: | BETA-CASOMORPHIN-7, CALCIUM ION, ELASTASE 1, ... | Authors: | Wilmouth, R.C, Edman, K, Neutze, R, Wright, P.A, Clifton, I.J, Schneider, T.R, Schofield, C.J, Hajdu, J. | Deposit date: | 2001-04-10 | Release date: | 2001-08-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | X-Ray Snapshots of Serine Protease Catalysis Reveal a Tetrahedral Intermediate Nat.Struct.Biol., 8, 2001
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6FYE
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![BU of 6fye by Molmil](/molmil-images/mine/6fye) | The crystal structure of EncM H138T mutant | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Putative FAD-dependent oxygenase EncM | Authors: | Saleem-Batcha, R, Teufel, R. | Deposit date: | 2018-03-11 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Enzymatic control of dioxygen binding and functionalization of the flavin cofactor. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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1GT1
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![BU of 1gt1 by Molmil](/molmil-images/mine/1gt1) | Complex of Bovine Odorant Binding Protein with Aminoanthracene and pyrazine | Descriptor: | (3S)-1-octen-3-ol, 2-ISOBUTYL-3-METHOXYPYRAZINE, ANTHRACEN-1-YLAMINE, ... | Authors: | Vincent, F, Ramoni, R, Spinelli, S, Grolli, S, Conti, V, Cambillau, C, Tegoni, M. | Deposit date: | 2002-01-10 | Release date: | 2003-10-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Crystal Structures of Bovine Odorant-Binding Protein in Complex with Odorant Molecules. Eur.J.Biochem., 271, 2004
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1HAX
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![BU of 1hax by Molmil](/molmil-images/mine/1hax) | Snapshots of serine protease catalysis: (A) acyl-enzyme intermediate between porcine pancreatic elastase and human beta-casomorphin-7 at pH 5 | Descriptor: | BETA-CASOMORPHIN-7, CALCIUM ION, ELASTASE 1, ... | Authors: | Wilmouth, R.C, Edman, K, Neutze, R, Wright, P.A, Clifton, I.J, Schneider, T.R, Schofield, C.J, Hajdu, J. | Deposit date: | 2001-04-10 | Release date: | 2001-08-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | X-Ray Snapshots of Serine Protease Catalysis Reveal a Tetrahedral Intermediate Nat.Struct.Biol., 8, 2001
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6LVV
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![BU of 6lvv by Molmil](/molmil-images/mine/6lvv) | N, N-dimethylformamidase | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, N,N-dimethylformamidase large subunit, ... | Authors: | Arya, C.K, Ramaswamy, S, Kutti, R.V, Gurunath, R. | Deposit date: | 2020-02-05 | Release date: | 2020-08-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A 2-Tyr-1-carboxylate Mononuclear Iron Center Forms the Active Site of a Paracoccus Dimethylformamidase. Angew.Chem.Int.Ed.Engl., 59, 2020
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2BUN
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![BU of 2bun by Molmil](/molmil-images/mine/2bun) | Solution structure of the BLUF domain of AppA 5-125 | Descriptor: | APPA, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Grinstead, J.S, Hsu, S.-T, Laan, W, Bonvin, A.M.J.J, Hellingwerf, K.J, Boelens, R, Kaptein, R. | Deposit date: | 2005-06-15 | Release date: | 2005-12-07 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | The solution structure of the AppA BLUF domain: insight into the mechanism of light-induced signaling. Chembiochem, 7, 2006
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5NUC
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![BU of 5nuc by Molmil](/molmil-images/mine/5nuc) | STAPHYLOCOCCAL NUCLEASE, 1-N-PENTANE THIOL DISULFIDE TO V23C VARIANT | Descriptor: | CALCIUM ION, STAPHYLOCOCCAL NUCLEASE, THYMIDINE-3',5'-DIPHOSPHATE | Authors: | Wynn, R, Harkins, P.C, Richards, F.M, Fox, R.O. | Deposit date: | 1998-01-11 | Release date: | 1998-04-29 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mobile unnatural amino acid side chains in the core of staphylococcal nuclease. Protein Sci., 5, 1996
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6H8P
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![BU of 6h8p by Molmil](/molmil-images/mine/6h8p) | JMJD2A/ KDM4A COMPLEXED WITH NI(II), NOG AND Histone H1.4(18-32)K26me3 peptide (15-mer) | Descriptor: | CHLORIDE ION, GLYCEROL, Histone H1.4, ... | Authors: | Chowdhury, R, Walport, L.J, Schofield, C.J. | Deposit date: | 2018-08-03 | Release date: | 2018-08-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.983 Å) | Cite: | Mechanistic and structural studies of KDM-catalysed demethylation of histone 1 isotype 4 at lysine 26. FEBS Lett., 592, 2018
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2CM7
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![BU of 2cm7 by Molmil](/molmil-images/mine/2cm7) | Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics | Descriptor: | ISOTHIAZOLIDINONE ANALOG, TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 1 | Authors: | Ala, P.J, Gonneville, L, Hillman, M.C, Becker-Pasha, M, Wei, M, Reid, B.G, Klabe, R, Yue, E.W, Wayland, B, Douty, B, Combs, A.P, Polam, P, Wasserman, Z, Bower, M, Burn, T.C, Hollis, G.F, Wynn, R. | Deposit date: | 2006-05-04 | Release date: | 2006-08-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis for Inhibition of Protein-Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics. J.Biol.Chem., 281, 2006
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6GA1
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![BU of 6ga1 by Molmil](/molmil-images/mine/6ga1) | Bacteriorhodopsin, dark state, cell 1 | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Nass Kovacs, G, Colletier, J.-P, Gruenbein, M.L, Stensitzki, T, Batyuk, A, Carbajo, S, Doak, R.B, Ehrenberg, D, Foucar, L, Gasper, R, Gorel, A, Hilpert, M, Kloos, M, Koglin, J, Reinstein, J, Roome, C.M, Schlesinger, R, Seaberg, M, Shoeman, R.L, Stricker, M, Boutet, S, Haacke, S, Heberle, J, Domratcheva, T, Barends, T.R.M, Schlichting, I. | Deposit date: | 2018-04-11 | Release date: | 2019-04-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin. Nat Commun, 10, 2019
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6GAB
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![BU of 6gab by Molmil](/molmil-images/mine/6gab) | BACTERIORHODOPSIN, 460 FS STATE, REAL-SPACE REFINED AGAINST 15% EXTRAPOLATED STRUCTURE FACTORS | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | Authors: | Nass Kovacs, G, Colletier, J.-P, Gruenbein, M.L, Stensitzki, T, Batyuk, A, Carbajo, S, Doak, R.B, Ehrenberg, D, Foucar, L, Gasper, R, Gorel, A, Hilpert, M, Kloos, M, Koglin, J, Reinstein, J, Roome, C.M, Schlesinger, R, Seaberg, M, Shoeman, R.L, Stricker, M, Boutet, S, Haacke, S, Heberle, J, Domratcheva, T, Schlichting, I. | Deposit date: | 2018-04-11 | Release date: | 2019-04-24 | Last modified: | 2019-07-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin. Nat Commun, 10, 2019
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2BJI
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![BU of 2bji by Molmil](/molmil-images/mine/2bji) | High Resolution Structure of myo-Inositol Monophosphatase, The Target of Lithium Therapy | Descriptor: | INOSITOL-1(OR 4)-MONOPHOSPHATASE, MAGNESIUM ION | Authors: | Gill, R, Mohammed, F, Badyal, R, Coates, L, Erskine, P, Thompson, D, Cooper, J, Gore, M, Wood, S. | Deposit date: | 2005-02-03 | Release date: | 2005-02-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | High-resolution structure of myo-inositol monophosphatase, the putative target of lithium therapy. Acta Crystallogr. D Biol. Crystallogr., 61, 2005
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1JZX
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![BU of 1jzx by Molmil](/molmil-images/mine/1jzx) | Structural Basis for the Interaction of Antibiotics with the Peptidyl Transferase Center in Eubacteria | Descriptor: | 23S rRNA, CLINDAMYCIN, MAGNESIUM ION, ... | Authors: | Schluenzen, F, Zarivach, R, Harms, J, Bashan, A, Tocilj, A, Albrecht, R, Yonath, A, Franceschi, F. | Deposit date: | 2001-09-17 | Release date: | 2001-10-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural basis for the interaction of antibiotics with the peptidyl transferase centre in eubacteria. Nature, 413, 2001
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6G7I
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![BU of 6g7i by Molmil](/molmil-images/mine/6g7i) | Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: 49-406 fs state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | Deposit date: | 2018-04-06 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science, 361, 2018
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