4YXR
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![BU of 4yxr by Molmil](/molmil-images/mine/4yxr) | CRYSTAL STRUCTURE OF PKA IN COMPLEX WITH inhibitor. | Descriptor: | 3-methyl-2H-indazole, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Schiffer, A, Wendt, K.U. | Deposit date: | 2015-03-23 | Release date: | 2015-05-27 | Last modified: | 2015-06-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A combination of spin diffusion methods for the determination of protein-ligand complex structural ensembles. Angew.Chem.Int.Ed.Engl., 54, 2015
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3M6X
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![BU of 3m6x by Molmil](/molmil-images/mine/3m6x) | Multi-site-specific 16S rRNA methyltransferase RsmF from Thermus thermophilus in space group P21212 | Descriptor: | CHLORIDE ION, rRNA methylase | Authors: | Demirci, H, Larsen, H.G.L, Hansen, T, Rasmussen, A, Cadambi, A, Gregory, S.T, Kirpekar, F, Jogl, G. | Deposit date: | 2010-03-16 | Release date: | 2010-03-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.676 Å) | Cite: | Multi-site-specific 16S rRNA methyltransferase RsmF from Thermus thermophilus. Rna, 16, 2010
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4ER0
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![BU of 4er0 by Molmil](/molmil-images/mine/4er0) | Crystal Structure of human DOT1L in complex with inhibitor FED1 | Descriptor: | 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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4ER7
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![BU of 4er7 by Molmil](/molmil-images/mine/4er7) | Crystal Structure of human DOT1L in complex with inhibitor SGC0947 | Descriptor: | 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, GLYCEROL, Histone-lysine N-methyltransferase, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Scopton, A, Li, Y, Nguyen, K.T, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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4Z0K
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3LA0
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![BU of 3la0 by Molmil](/molmil-images/mine/3la0) | Crystal Structure of UreE from Helicobacter pylori (metal of unknown identity bound) | Descriptor: | UNKNOWN ATOM OR ION, Urease accessory protein ureE | Authors: | Shi, R, Munger, C, Assinas, A, Matte, A, Cygler, M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | Deposit date: | 2010-01-06 | Release date: | 2010-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Crystal Structures of Apo and Metal-Bound Forms of the UreE Protein from Helicobacter pylori: Role of Multiple Metal Binding Sites Biochemistry, 49, 2010
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8BQV
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![BU of 8bqv by Molmil](/molmil-images/mine/8bqv) | Cryo-EM structure of alpha-synuclein singlet filament from Juvenile-onset synucleinopathy | Descriptor: | Alpha-synuclein, Unknown protein | Authors: | Yang, Y, Garringer, J.H, Shi, Y, Lovestam, S, Peak-Chew, S.Y, Zhang, X.J, Kotecha, A, Bacioglu, M, Koto, A, Takao, M, Spillantini, G.M, Ghetti, B, Vidal, R, Murzin, G.A, Scheres, H.W.S, Goedert, M. | Deposit date: | 2023-01-18 | Release date: | 2023-02-22 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (2 Å) | Cite: | New SNCA mutation and structures of alpha-synuclein filaments from juvenile-onset synucleinopathy. Acta Neuropathol, 145, 2023
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2ZOE
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![BU of 2zoe by Molmil](/molmil-images/mine/2zoe) | HA3 subcomponent of Clostridium botulinum type C progenitor toxin, complex with N-acetylneuramic acid | Descriptor: | Hemagglutinin components HA3, N-acetyl-beta-neuraminic acid | Authors: | Nakamura, T, Kotani, M, Tonozuka, T, Ide, A, Oguma, K, Nishikawa, A. | Deposit date: | 2008-05-09 | Release date: | 2008-12-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal Structure of the HA3 Subcomponent of Clostridium botulinum Type C Progenitor Toxin J.Mol.Biol., 385, 2009
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5CS5
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![BU of 5cs5 by Molmil](/molmil-images/mine/5cs5) | The structure of the NK1 fragment of HGF/SF complexed with PIPES | Descriptor: | Hepatocyte growth factor, PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID) | Authors: | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E. | Deposit date: | 2015-07-23 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding. Chem Sci, 6, 2015
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5CU8
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![BU of 5cu8 by Molmil](/molmil-images/mine/5cu8) | Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 2-Amino-6-chlorobenzothiazole (SGC - Diamond I04-1 fragment screening) | Descriptor: | 1,2-ETHANEDIOL, 6-chloro-1,3-benzothiazol-2-amine, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Bradley, A, Pearce, N, Krojer, T, Ng, J, Talon, R, Vollmar, M, Jose, B, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-07-24 | Release date: | 2015-09-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with 2-Amino-6-chlorobenzothiazole (SGC - Diamond I04-1 fragment screening) To be published
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5CUE
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![BU of 5cue by Molmil](/molmil-images/mine/5cue) | Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with AGN-PC-04G0SS (SGC - Diamond I04-1 fragment screening) | Descriptor: | 1,2-ETHANEDIOL, 5-chloro-N,1-dimethyl-1H-pyrazole-4-carboxamide, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Bradley, A, Pearce, N, Krojer, T, Ng, J, Talon, R, Vollmar, M, Jose, B, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-07-24 | Release date: | 2015-09-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with AGN-PC-04G0SS (SGC - Diamond I04-1 fragment screening) To be published
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4ETE
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![BU of 4ete by Molmil](/molmil-images/mine/4ete) | Lysozyme, room-temperature, rotating anode, 0.0021 MGy | Descriptor: | CHLORIDE ION, Lysozyme C | Authors: | Boutet, S, Lomb, L, Williams, G, Barends, T, Aquila, A, Doak, R.B, Weierstall, U, DePonte, D, Steinbrener, J, Shoeman, R, Messerschmidt, M, Barty, A, White, T, Kassemeyer, S, Kirian, R, Seibert, M, Montanez, P, Kenney, C, Herbst, R, Hart, P, Pines, J, Haller, G, Gruner, S, Philllip, H, Tate, M, Hromalik, M, Koerner, L, van Bakel, N, Morse, J, Ghonsalves, W, Arnlund, D, Bogan, M, Calemann, C, Fromme, R, Hampton, C, Hunter, M, Johansson, L, Katona, G, Kupitz, C, Liang, M, Martin, A, Nass, K, Redecke, L, Stellato, F, Timneanu, N, Wang, D, Zatsepin, N, Schafer, D, Defever, K, Neutze, R, Fromme, P, Spence, J, Chapman, H, Schlichting, I. | Deposit date: | 2012-04-24 | Release date: | 2012-06-13 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.905 Å) | Cite: | High-resolution protein structure determination by serial femtosecond crystallography. Science, 337, 2012
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5CYV
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![BU of 5cyv by Molmil](/molmil-images/mine/5cyv) | Crystal structure of CouR from Rhodococcus jostii RHA1 bound to p-coumaroyl-CoA | Descriptor: | ACETATE ION, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Stogios, P.J, Xu, X, Dong, A, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2015-07-30 | Release date: | 2015-08-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | The activity of CouR, a MarR family transcriptional regulator, is modulated through a novel molecular mechanism. Nucleic Acids Res., 44, 2016
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5DS0
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![BU of 5ds0 by Molmil](/molmil-images/mine/5ds0) | Crystal structure of TET aminopeptidase from marine sediment archaeon Thaumarchaeota archaeon SCGC AB-539-E09 | Descriptor: | COBALT (II) ION, GLYCEROL, Peptidase M42 | Authors: | Michalska, K, Chhor, G, Mootz, J, Endres, M, Jedrzejczak, R, Babnigg, G, Steen, A, Lloyd, K, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2015-09-16 | Release date: | 2015-10-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of TET aminopeptidase from marine sediment archaeon Thaumarchaeota archaeon SCGC AB-539-E09 To Be Published
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4ZFI
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![BU of 4zfi by Molmil](/molmil-images/mine/4zfi) | Structure of Mdm2 with low molecular weight inhibitor | Descriptor: | (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one, E3 ubiquitin-protein ligase Mdm2 | Authors: | Zak, K.M, Twarda-Clapa, A, Wrona, E.M, Grudnik, P, Dubin, G, Holak, T.A. | Deposit date: | 2015-04-21 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Unique Mdm2-Binding Mode of the 3-Pyrrolin-2-one- and 2-Furanone-Based Antagonists of the p53-Mdm2 Interaction. ACS Chem. Biol., 11, 2016
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5DJX
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![BU of 5djx by Molmil](/molmil-images/mine/5djx) | Fc Heterodimer Design 2.9 L368M/K370E + E357A/S364G | Descriptor: | Fc-III peptide, Ig gamma-1 chain C region, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Atwell, S, Leaver-Fay, A, Froning, K.J, Aldaz, H, Pustilnik, A, Lu, F, Huang, F, Yuan, R, Dhanani, S.H, Chamberlain, A.K, Fitchett, J.R, Gutierrez, B, Hendle, J, Demarest, S.J, Kuhlman, B. | Deposit date: | 2015-09-02 | Release date: | 2016-03-30 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Computationally Designed Bispecific Antibodies using Negative State Repertoires. Structure, 24, 2016
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3L9Z
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![BU of 3l9z by Molmil](/molmil-images/mine/3l9z) | Crystal Structure of UreE from Helicobacter pylori (apo form) | Descriptor: | Urease accessory protein ureE | Authors: | Shi, R, Munger, C, Assinas, A, Matte, A, Cygler, M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | Deposit date: | 2010-01-06 | Release date: | 2010-08-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Crystal Structures of Apo and Metal-Bound Forms of the UreE Protein from Helicobacter pylori: Role of Multiple Metal Binding Sites Biochemistry, 49, 2010
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5DN9
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![BU of 5dn9 by Molmil](/molmil-images/mine/5dn9) | Crystal structure of Candida boidinii formate dehydrogenase complexed with NAD+ and azide | Descriptor: | AZIDE ION, CHLORIDE ION, FDH, ... | Authors: | Guo, Q, Gakhar, L, Wichersham, K, Francis, K, Vardi-Kilshtain, A, Major, D.T, Cheatum, C.M, Kohen, A. | Deposit date: | 2015-09-09 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural and Kinetic Studies of Formate Dehydrogenase from Candida boidinii. Biochemistry, 55, 2016
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5DVL
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![BU of 5dvl by Molmil](/molmil-images/mine/5dvl) | Fc Design 20.8.37 A chain homodimer Y349S/T366M/K370Y/K409V | Descriptor: | Fc-III peptide, Ig gamma-1 chain C region | Authors: | Atwell, S, Leaver-Fay, A, Froning, K.J, Aldaz, H, Pustilnik, A, Lu, F, Huang, F, Yuan, R, Dhanani, S.H, Chamberlain, A.K, Fitchett, J.R, Gutierrez, B, Hendle, J, Demarest, S.J, Kuhlman, B. | Deposit date: | 2015-09-21 | Release date: | 2016-03-30 | Last modified: | 2016-07-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Computationally Designed Bispecific Antibodies using Negative State Repertoires. Structure, 24, 2016
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4ZQU
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![BU of 4zqu by Molmil](/molmil-images/mine/4zqu) | CdiA-CT/CdiI toxin and immunity complex from Yersinia pseudotuberculosis | Descriptor: | CHLORIDE ION, CdiA-CT toxin, Conserved domain protein, ... | Authors: | Morse, R.P, Johnson, P.M, Credali, A, Goulding, C.W. | Deposit date: | 2015-05-11 | Release date: | 2015-10-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Diversification of beta-Augmentation Interactions between CDI Toxin/Immunity Proteins. J.Mol.Biol., 427, 2015
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5L83
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![BU of 5l83 by Molmil](/molmil-images/mine/5l83) | Complex of potato ATG8 protein with a peptide from Irish potato famine pathogen effector protein PexRD54 | Descriptor: | 1,2-ETHANEDIOL, ASP-TRP-GLU-ILE-VAL, Autophagy-related protein, ... | Authors: | Maqbool, A, Hughes, R.K, Banfield, M.J. | Deposit date: | 2016-06-06 | Release date: | 2016-08-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis of Host Autophagy-related Protein 8 (ATG8) Binding by the Irish Potato Famine Pathogen Effector Protein PexRD54. J.Biol.Chem., 291, 2016
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6GGG
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![BU of 6ggg by Molmil](/molmil-images/mine/6ggg) | Mineralocorticoid receptor in complex with (s)-13 | Descriptor: | 2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide, CHLORIDE ION, Mineralocorticoid receptor, ... | Authors: | Edman, K, Aagaard, A, Tangefjord, S. | Deposit date: | 2018-05-03 | Release date: | 2019-01-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection. J.Med.Chem., 62, 2019
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5KWF
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![BU of 5kwf by Molmil](/molmil-images/mine/5kwf) | Joint X-ray Neutron Structure of Cholesterol Oxidase | Descriptor: | Cholesterol oxidase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Golden, E, Vrielink, A, Meilleur, F, Blakeley, M. | Deposit date: | 2016-07-18 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.499 Å), X-RAY DIFFRACTION | Cite: | An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase. Sci Rep, 7, 2017
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5DJY
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![BU of 5djy by Molmil](/molmil-images/mine/5djy) | Fc Heterodimer Design 20.8 Y349S/T366V/K370Y/K409V + E357D/S364Q/Y407A | Descriptor: | Fc-III peptide, Ig gamma-1 chain C region, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Atwell, S, Leaver-Fay, A, Froning, K.J, Aldaz, H, Pustilnik, A, Lu, F, Huang, F, Yuan, R, Dhanani, S.H, Chamberlain, A.K, Fitchett, J.R, Gutierrez, B, Hendle, J, Demarest, S.J, Kuhlman, B. | Deposit date: | 2015-09-02 | Release date: | 2016-03-30 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Computationally Designed Bispecific Antibodies using Negative State Repertoires. Structure, 24, 2016
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6MMZ
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![BU of 6mmz by Molmil](/molmil-images/mine/6mmz) | Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme, H29A mutant apoenzyme | Descriptor: | Aminoglycoside N(3)-acetyltransferase, CHLORIDE ION, SULFATE ION | Authors: | Stogios, P.J, Skarina, T, Xu, Z, Yim, V, Savchenko, A, Joachimiak, A, Satchell, K.J, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2018-10-01 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family. Commun Biol, 5, 2022
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