6UO3
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![BU of 6uo3 by Molmil](/molmil-images/mine/6uo3) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) complexed with AR-42 | Descriptor: | 1,2-ETHANEDIOL, AR-42, HDAC6, ... | Authors: | Osko, J.D, Christianson, D.W. | Deposit date: | 2019-10-14 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.09000123 Å) | Cite: | Structural Basis of Catalysis and Inhibition of HDAC6 CD1, the Enigmatic Catalytic Domain of Histone Deacetylase 6. Biochemistry, 58, 2019
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5OKJ
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![BU of 5okj by Molmil](/molmil-images/mine/5okj) | Non-conservatively refined structure of Gan1D-WT, a putative 6-phospho-beta-galactosidase from Geobacillus stearothermophilus, in the C2 spacegroup | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, IMIDAZOLE, ... | Authors: | Lansky, S, Zehavi, A, Shoham, Y, Shoham, G. | Deposit date: | 2017-07-25 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural basis for enzyme bifunctionality - the case of Gan1D from Geobacillus stearothermophilus. FEBS J., 284, 2017
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6TUN
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![BU of 6tun by Molmil](/molmil-images/mine/6tun) | Helicase domain complex | Descriptor: | CDK-activating kinase assembly factor MAT1, CHLORIDE ION, General transcription and DNA repair factor IIH helicase subunit XPD | Authors: | Sauer, F, Kisker, C. | Deposit date: | 2020-01-07 | Release date: | 2020-11-11 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | In TFIIH the Arch domain of XPD is mechanistically essential for transcription and DNA repair. Nat Commun, 11, 2020
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7AQ9
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![BU of 7aq9 by Molmil](/molmil-images/mine/7aq9) | Pseudomonas stutzeri nitrous oxide reductase mutant, H583W | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | Deposit date: | 2020-10-20 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.585 Å) | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase. J.Am.Chem.Soc., 143, 2021
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6UMZ
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6TWF
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![BU of 6twf by Molmil](/molmil-images/mine/6twf) | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12604 (an AOPCP derivative, compound 21 in publication) in the closed state | Descriptor: | 5'-nucleotidase, CALCIUM ION, ZINC ION, ... | Authors: | Pippel, J, Strater, N. | Deposit date: | 2020-01-13 | Release date: | 2020-02-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes. J.Med.Chem., 63, 2020
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5O0A
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![BU of 5o0a by Molmil](/molmil-images/mine/5o0a) | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 5-methyl-1-phenyl-pyrazole-4-carboxylic acid (Fragment 1) | Descriptor: | 5-methyl-1-phenyl-pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | Deposit date: | 2017-05-16 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.805 Å) | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew. J. Mol. Biol., 429, 2017
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5O0F
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![BU of 5o0f by Molmil](/molmil-images/mine/5o0f) | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-(indol-3-yl)propanoic acid (Fragment 5) | Descriptor: | INDOLYLPROPIONIC ACID, Phosphopantetheine adenylyltransferase | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | Deposit date: | 2017-05-16 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.704 Å) | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew. J. Mol. Biol., 429, 2017
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6UO2
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5O0N
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![BU of 5o0n by Molmil](/molmil-images/mine/5o0n) | Deglycosylated Nogo Receptor with native disulfide structure 4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Reticulon-4 receptor, ... | Authors: | Pronker, M.F, Tas, R.P, Vlieg, H.C, Janssen, B.J.C. | Deposit date: | 2017-05-16 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Nogo Receptor crystal structures with a native disulfide pattern suggest a novel mode of self-interaction. Acta Crystallogr D Struct Biol, 73, 2017
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6TW0
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![BU of 6tw0 by Molmil](/molmil-images/mine/6tw0) | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12690 (an AOPCP derivative, compound 10 in publication) in the closed state | Descriptor: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | Authors: | Pippel, J, Strater, N. | Deposit date: | 2020-01-10 | Release date: | 2020-02-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes. J.Med.Chem., 63, 2020
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6TZI
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![BU of 6tzi by Molmil](/molmil-images/mine/6tzi) | ADC-7 in complex with boronic acid transition state inhibitor PFC_001 | Descriptor: | Beta-lactamase, phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid | Authors: | Fish, E.R, Powers, R.A, Wallar, B.J. | Deposit date: | 2019-08-12 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.744 Å) | Cite: | 1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of a Class of beta-Lactamase Inhibitors againstAcinetobacter baumanniiCephalosporinase. Acs Infect Dis., 6, 2020
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5O0T
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![BU of 5o0t by Molmil](/molmil-images/mine/5o0t) | CRYSTAL STRUCTURE OF TRANS-MEMBRANE DOMAIN OF Cylindrospermum stagnale NADPH-OXIDASE 5 (NOX5) | Descriptor: | DECANE, DI(HYDROXYETHYL)ETHER, EICOSANE, ... | Authors: | Magnani, F, Nenci, S, Mattevi, A. | Deposit date: | 2017-05-17 | Release date: | 2017-06-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structures and atomic model of NADPH oxidase. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5O0Z
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![BU of 5o0z by Molmil](/molmil-images/mine/5o0z) | Structure of laspartomycin C in complex with geranyl-phosphate | Descriptor: | ACETIC ACID, CALCIUM ION, CHLORIDE ION, ... | Authors: | Vlieg, H.C, Kleijn, L.H.J, Martin, N.I, Janssen, B.J.C. | Deposit date: | 2017-05-17 | Release date: | 2017-11-15 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | A High-Resolution Crystal Structure that Reveals Molecular Details of Target Recognition by the Calcium-Dependent Lipopeptide Antibiotic Laspartomycin C. Angew. Chem. Int. Ed. Engl., 56, 2017
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7B02
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![BU of 7b02 by Molmil](/molmil-images/mine/7b02) | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid | Descriptor: | 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Fata, F, Silvestri, I, Williams, D.L, Angelucci, F. | Deposit date: | 2020-11-18 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments. Acs Infect Dis., 7, 2021
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6TX8
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5O1P
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![BU of 5o1p by Molmil](/molmil-images/mine/5o1p) | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase. | Descriptor: | 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, mitochondrial, ... | Authors: | Kopec, J, Rembeza, E, Pena, I.A, Williams, E, Velupillai, S, Kupinska, K, Strain-Damerell, C, Goubin, S, Talon, R, Collins, P, Krojer, T, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, von Delft, F, Arruda, P, Yue, W.W. | Deposit date: | 2017-05-18 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase. To Be Published
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7B7V
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![BU of 7b7v by Molmil](/molmil-images/mine/7b7v) | Structure of NUDT15 in complex with Acyclovir monophosphate | Descriptor: | 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl dihydrogen phosphate, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Rehling, D, Stenmark, P. | Deposit date: | 2020-12-11 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | NUDT15 polymorphism influences the metabolism and therapeutic effects of acyclovir and ganciclovir. Nat Commun, 12, 2021
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6TXQ
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![BU of 6txq by Molmil](/molmil-images/mine/6txq) | The high resolution structure of the FERM domain and helical linker of human moesin | Descriptor: | ACETATE ION, Moesin | Authors: | Bradshaw, W.J, Katis, V.L, Kelly, J.J, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-01-14 | Release date: | 2020-01-29 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease. J.Biol.Chem., 299, 2023
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5O1Y
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![BU of 5o1y by Molmil](/molmil-images/mine/5o1y) | Structure of Nrd1 RNA binding domain in complex with RNA (GUAA) | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Protein NRD1, ... | Authors: | Franco-Echevarria, E, Perez-Canadillas, J.M, Gonzalez, B. | Deposit date: | 2017-05-19 | Release date: | 2017-08-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | The structure of transcription termination factor Nrd1 reveals an original mode for GUAA recognition. Nucleic Acids Res., 45, 2017
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6U61
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![BU of 6u61 by Molmil](/molmil-images/mine/6u61) | BRD2-BD1 in complex with the cyclic peptide 3.1_3 | Descriptor: | Bromodomain-containing protein 2, ZINC ION, cyclic peptide 3.1_3 | Authors: | Patel, K, Walshe, J.L, Walport, L.J, Mackay, J.P. | Deposit date: | 2019-08-28 | Release date: | 2020-08-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Cyclic peptides can engage a single binding pocket through highly divergent modes. Proc.Natl.Acad.Sci.USA, 117, 2020
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5O2D
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![BU of 5o2d by Molmil](/molmil-images/mine/5o2d) | PARP14 Macrodomain 2 with inhibitor | Descriptor: | Poly [ADP-ribose] polymerase 14, ~{N}-[2-(9~{H}-carbazol-1-yl)phenyl]methanesulfonamide | Authors: | Uth, K, Schuller, M, Sieg, C, Wang, J, Krojer, T, Knapp, S, Riedels, K, Bracher, F, Edwards, A.M, Arrowsmith, C, Bountra, C, Elkins, J.M, Structural Genomics Consortium (SGC) | Deposit date: | 2017-05-20 | Release date: | 2017-11-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of a Selective Allosteric Inhibitor Targeting Macrodomain 2 of Polyadenosine-Diphosphate-Ribose Polymerase 14. ACS Chem. Biol., 12, 2017
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5O3W
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![BU of 5o3w by Molmil](/molmil-images/mine/5o3w) | Structural characterization of the fast and promiscuous macrocyclase from plant - PCY1-S562A bound to Presegetalin A1 | Descriptor: | MAGNESIUM ION, Peptide cyclase 1, Presegetalin A1, ... | Authors: | Ludewig, H, Czekster, C.M, Bent, A.F, Naismith, J.H. | Deposit date: | 2017-05-25 | Release date: | 2018-02-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Characterization of the Fast and Promiscuous Macrocyclase from Plant PCY1 Enables the Use of Simple Substrates. ACS Chem. Biol., 13, 2018
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6TZF
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![BU of 6tzf by Molmil](/molmil-images/mine/6tzf) | ADC-7 in complex with boronic acid transition state inhibitor S17079 | Descriptor: | 3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid, Beta-lactamase | Authors: | Fish, E.R, Powers, R.A, Wallar, B.J. | Deposit date: | 2019-08-12 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | 1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of a Class of beta-Lactamase Inhibitors againstAcinetobacter baumanniiCephalosporinase. Acs Infect Dis., 6, 2020
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5O7W
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![BU of 5o7w by Molmil](/molmil-images/mine/5o7w) | Crystal structure of the 4-FLUORO RSL lectin in complex with Lewis x tetrasaccharide | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Putative fucose-binding lectin protein, ... | Authors: | Varrot, A. | Deposit date: | 2017-06-09 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Effect of Noncanonical Amino Acids on Protein-Carbohydrate Interactions: Structure, Dynamics, and Carbohydrate Affinity of a Lectin Engineered with Fluorinated Tryptophan Analogs. ACS Chem. Biol., 13, 2018
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