7OU8
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![BU of 7ou8 by Molmil](/molmil-images/mine/7ou8) | Human O-GlcNAc hydrolase in complex with DNJNAc-thiazolidines | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, O-GlcNAcase BT_4395, ... | Authors: | Males, A, Davies, G.J, Gonzalez-Cuesta, M, Mellet, C.O, Fernandez, J.M.G, Sidhu, P, Ashmus, R, Busmann, J, Vocadlo, D.J, Foster, L. | Deposit date: | 2021-06-11 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Bicyclic Picomolar OGA Inhibitors Enable Chemoproteomic Mapping of Its Endogenous Post-translational Modifications J.Am.Chem.Soc., 144, 2022
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7OU6
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![BU of 7ou6 by Molmil](/molmil-images/mine/7ou6) | Human O-GlcNAc hydrolase in complex with DNJNAc-thiazolidines | Descriptor: | Protein O-GlcNAcase, ~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide | Authors: | Males, A, Davies, G.J, Gonzalez-Cuesta, M, Mellet, C.O, Fernandez, J.M.G, Sidhu, P, Ashmus, R, Busmann, J, Vocadlo, D.J, Foster, L. | Deposit date: | 2021-06-11 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Bicyclic Picomolar OGA Inhibitors Enable Chemoproteomic Mapping of Its Endogenous Post-translational Modifications J.Am.Chem.Soc., 144, 2022
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4RAL
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![BU of 4ral by Molmil](/molmil-images/mine/4ral) | Crystal structure of insulin degrading enzyme in complex with macrophage inflammatory protein 1 beta | Descriptor: | C-C motif chemokine 4, Insulin-degrading enzyme, ZINC ION | Authors: | Liang, W.G, Ren, M, Guo, Q, Tang, W.J. | Deposit date: | 2014-09-10 | Release date: | 2015-05-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.148 Å) | Cite: | Structures of human CCL18, CCL3, and CCL4 reveal molecular determinants for quaternary structures and sensitivity to insulin-degrading enzyme. J.Mol.Biol., 427, 2015
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5A0D
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![BU of 5a0d by Molmil](/molmil-images/mine/5a0d) | N-terminal thioester domain of surface protein from Clostridium perfringens, Cys138Ala mutant | Descriptor: | 1,2-ETHANEDIOL, SURFACE ANCHORED PROTEIN | Authors: | Walden, M, Edwards, J.M, Dziewulska, A.M, Kan, S.-Y, Schwarz-Linek, U, Banfield, M.J. | Deposit date: | 2015-04-17 | Release date: | 2015-06-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | An internal thioester in a pathogen surface protein mediates covalent host binding. Elife, 4, 2015
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5M7I
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![BU of 5m7i by Molmil](/molmil-images/mine/5m7i) | Crystal structure of GH125 1,6-alpha-mannosidase mutant from Clostridium perfringens in complex with 1,6-alpha-mannobiose | Descriptor: | alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose, exo-alpha-1,6-mannosidase | Authors: | Males, A, Alonso-Gil, S, Fernandes, P, Williams, S.J, Rovira, C, Davies, G.J. | Deposit date: | 2016-10-27 | Release date: | 2016-11-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Computational Design of Experiment Unveils the Conformational Reaction Coordinate of GH125 alpha-Mannosidases. J. Am. Chem. Soc., 139, 2017
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6TYO
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![BU of 6tyo by Molmil](/molmil-images/mine/6tyo) | Salmonella Typhi PltB Homopentamer with Neu-5NAc-4OAc-alpha-2-3-Gal-beta-1-4-GlcNAc Glycans | Descriptor: | 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid-(2-3)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Pertussis-like toxin subunit | Authors: | Nguyen, T, Milano, S.K, Yang, Y.A, Song, J. | Deposit date: | 2019-08-09 | Release date: | 2020-02-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | The role of 9-O-acetylated glycan receptor moieties in the typhoid toxin binding and intoxication. Plos Pathog., 16, 2020
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7LX1
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7LY8
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![BU of 7ly8 by Molmil](/molmil-images/mine/7ly8) | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with two molecules of N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the enzyme alpha-site, a single F6F molecule at the enzyme beta-site, and sodium ion at the metal coordination site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | Descriptor: | 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, CHLORIDE ION, ... | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | Deposit date: | 2021-03-06 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with two molecules of N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the enzyme alpha-site, a single F6F molecule at the enzyme beta-site, and sodium ion at the metal coordination site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring. To be Published
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7PPA
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![BU of 7ppa by Molmil](/molmil-images/mine/7ppa) | High resolution structure of bone morphogenetic protein receptor type II (BMPRII) extracellular domain in complex with BMP10 | Descriptor: | Bone morphogenetic protein 10, Bone morphogenetic protein receptor type-2, GLYCEROL | Authors: | Guo, J, Yu, M, Read, R.J, Li, W. | Deposit date: | 2021-09-13 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystal structures of BMPRII extracellular domain in binary and ternary receptor complexes with BMP10. Nat Commun, 13, 2022
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4MO5
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![BU of 4mo5 by Molmil](/molmil-images/mine/4mo5) | Crystal structure of AnmK bound to AMPPCP and anhMurNAc | Descriptor: | 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID, Anhydro-N-acetylmuramic acid kinase, MAGNESIUM ION, ... | Authors: | Bacik, J.P, Mark, B.L. | Deposit date: | 2013-09-11 | Release date: | 2014-01-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Conformational Itinerary of Pseudomonas aeruginosa 1,6-Anhydro-N-acetylmuramic Acid Kinase during Its Catalytic Cycle. J.Biol.Chem., 289, 2014
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5GN5
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![BU of 5gn5 by Molmil](/molmil-images/mine/5gn5) | Crystal structure of glycerol kinase from Trypanosoma brucei gambiense complexed with cumarin derivative-17 | Descriptor: | 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one, GLYCEROL, Glycerol kinase | Authors: | Balogun, E.O, Inaoka, D.K, Shiba, T, Tsuge, T, May, B, Sato, T, Kido, Y, Takeshi, N, Aoki, T, Honma, T, Tanaka, A, Inoue, M, Matsuoka, S, Michels, P.A.M, Watanabe, Y, Moore, A.L, Harada, S, Kita, K. | Deposit date: | 2016-07-19 | Release date: | 2017-07-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of trypanocidal coumarins with dual inhibition of both the glycerol kinase and alternative oxidase ofTrypanosoma brucei brucei. Faseb J., 33, 2019
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5AOS
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![BU of 5aos by Molmil](/molmil-images/mine/5aos) | Structure of a novel carbohydrate binding module from Ruminococcus flavefaciens FD-1 endoglucanase Cel5A solved at the As edge | Descriptor: | CACODYLATE ION, Carbohydrate binding module, GLYCEROL | Authors: | Pires, A.J, Ribeiro, T, Thompson, A, Venditto, I, Fernandes, V.O, Bule, P, Santos, H, Alves, V.D, Pires, V, Ferreira, L.M.A, Fontes, C.M.G.A, Najmudin, S. | Deposit date: | 2015-09-11 | Release date: | 2016-06-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Complexity of the Ruminococcus flavefaciens cellulosome reflects an expansion in glycan recognition. Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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4U7B
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![BU of 4u7b by Molmil](/molmil-images/mine/4u7b) | Crystal structure of a pre-cleavage Mos1 transpososome | Descriptor: | DNA (25-MER), DNA (31-MER), Mariner Mos1 transposase, ... | Authors: | Richardson, J.M. | Deposit date: | 2014-07-30 | Release date: | 2015-02-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.09 Å) | Cite: | Structural role of the flanking DNA in mariner transposon excision. Nucleic Acids Res., 43, 2015
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8BSE
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![BU of 8bse by Molmil](/molmil-images/mine/8bse) | CRYSTAL STRUCTURE OF SARS-COV-2 RECEPTOR BINDING DOMAIN (RBD) in complex with 1D1 Fab | Descriptor: | 1D1 FAB HEAVY CHAIN, 1D1 FAB LIGHT CHAIN, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Welin, M, Kimbung, Y.R, Focht, D, Pisitkun, T. | Deposit date: | 2022-11-25 | Release date: | 2023-05-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Efficacy of the combination of monoclonal antibodies against the SARS-CoV-2 Beta and Delta variants. Plos One, 18, 2023
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8BSF
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![BU of 8bsf by Molmil](/molmil-images/mine/8bsf) | CRYSTAL STRUCTURE OF SARS-COV-2 RECEPTOR BINDING DOMAIN (RBD-beta variant) in complex with 3D2 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3D2 FAB HEAVY CHAIN, 3D2 FAB LIGHT CHAIN, ... | Authors: | Welin, M, Kimbung, Y.R, Focht, D, Pisitkun, T. | Deposit date: | 2022-11-25 | Release date: | 2023-05-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Efficacy of the combination of monoclonal antibodies against the SARS-CoV-2 Beta and Delta variants. Plos One, 18, 2023
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1ZW6
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![BU of 1zw6 by Molmil](/molmil-images/mine/1zw6) | Crystal Structure of the GTP-bound form of RasQ61G | Descriptor: | CALCIUM ION, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Ford, B, Hornak, V, Kleinman, H, Nassar, N. | Deposit date: | 2005-06-03 | Release date: | 2006-03-14 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of a transient intermediate for GTP hydrolysis by ras. Structure, 14, 2006
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6RJN
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![BU of 6rjn by Molmil](/molmil-images/mine/6rjn) | Crystal structure of a Fungal Catalase at 2.3 Angstroms | Descriptor: | CHLORIDE ION, Catalase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Gomez, S, Navas-Yuste, S, Payne, A.M, Rivera, W, Lopez-Estepa, M, Brangbour, C, Fulla, D, Juanhuix, J, Fernandez, F.J, Vega, M.C. | Deposit date: | 2019-04-28 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.295 Å) | Cite: | Peroxisomal catalases from the yeasts Pichia pastoris and Kluyveromyces lactis as models for oxidative damage in higher eukaryotes. Free Radic. Biol. Med., 141, 2019
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5EL2
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![BU of 5el2 by Molmil](/molmil-images/mine/5el2) | |
5DJW
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![BU of 5djw by Molmil](/molmil-images/mine/5djw) | |
5DXA
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![BU of 5dxa by Molmil](/molmil-images/mine/5dxa) | |
6WVX
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![BU of 6wvx by Molmil](/molmil-images/mine/6wvx) | Crystal structure of the first bromodomain of human BRD4 with benzodiazepine inhibitor | Descriptor: | 6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine], Bromodomain-containing protein 4 | Authors: | Eron, S.J. | Deposit date: | 2020-05-07 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural Characterization of Degrader-Induced Ternary Complexes Using Hydrogen-Deuterium Exchange Mass Spectrometry and Computational Modeling: Implications for Structure-Based Design. Acs Chem.Biol., 16, 2021
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7M2L
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![BU of 7m2l by Molmil](/molmil-images/mine/7m2l) | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.60 Angstrom resolution. Two of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | Descriptor: | 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, CHLORIDE ION, ... | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | Deposit date: | 2021-03-16 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.60 Angstrom resolution. To be Published
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7M3S
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![BU of 7m3s by Molmil](/molmil-images/mine/7m3s) | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | Descriptor: | 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, CHLORIDE ION, ... | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | Deposit date: | 2021-03-18 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring. To be Published
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7ME8
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![BU of 7me8 by Molmil](/molmil-images/mine/7me8) | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the beta-site, sodium ion at the metal coordination site and dual beta-Q114 rotamer conformation at 1.60 Angstrom resolution | Descriptor: | 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | Deposit date: | 2021-04-06 | Release date: | 2021-10-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the beta-site, sodium ion at the metal coordination site and dual beta-Q114 rotamer conformation at 1.60 Angstrom resolution. To be Published
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6TYQ
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![BU of 6tyq by Molmil](/molmil-images/mine/6tyq) | Salmonella Typhi PltB Homopentamer with Neu-5NAc-9OAc-alpha-2-6-Gal-beta-1-4-GlcNAc Glycans | Descriptor: | 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Pertussis-like toxin subunit B | Authors: | Nguyen, T, Milano, S.K, Yang, Y.A, Song, J. | Deposit date: | 2019-08-09 | Release date: | 2020-02-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | The role of 9-O-acetylated glycan receptor moieties in the typhoid toxin binding and intoxication. Plos Pathog., 16, 2020
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