6RPN
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![BU of 6rpn by Molmil](/molmil-images/mine/6rpn) | Structure of metallo beta lactamase VIM-2 with cyclic boronate APC308. | Descriptor: | (3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid, (3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid, Beta-lactamase VIM-2, ... | Authors: | Parkova, A, Lucic, A, Brem, J, McDonough, M.A, Langley, G.W, Schofield, C.J. | Deposit date: | 2019-05-14 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.409 Å) | Cite: | Broad Spectrum beta-Lactamase Inhibition by a Thioether Substituted Bicyclic Boronate. Acs Infect Dis., 6, 2020
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6OE5
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![BU of 6oe5 by Molmil](/molmil-images/mine/6oe5) | |
7RTZ
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8ON4
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![BU of 8on4 by Molmil](/molmil-images/mine/8on4) | |
8OK0
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![BU of 8ok0 by Molmil](/molmil-images/mine/8ok0) | Crystal structure of human NQO1 in complex with the inhibitor PMSF | Descriptor: | ACETYL GROUP, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Martin-Garcia, J.M, Grieco, A, Ruiz-Fresneda, M.A. | Deposit date: | 2023-03-26 | Release date: | 2023-11-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural dynamics at the active site of the cancer-associated flavoenzyme NQO1 probed by chemical modification with PMSF. Febs Lett., 597, 2023
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5LC7
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7PRG
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![BU of 7prg by Molmil](/molmil-images/mine/7prg) | Joint X-ray/neutron room temperature structure of perdeuterated LecB lectin in complex with perdeuterated fucose | Descriptor: | CALCIUM ION, Fucose-binding lectin, SULFATE ION, ... | Authors: | Gajdos, L, Blakeley, M.P, Haertlein, M, Forsyth, T.V, Devos, J.M, Imberty, A. | Deposit date: | 2021-09-21 | Release date: | 2022-01-12 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | Cite: | Neutron crystallography reveals mechanisms used by Pseudomonas aeruginosa for host-cell binding. Nat Commun, 13, 2022
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5LE7
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![BU of 5le7 by Molmil](/molmil-images/mine/5le7) | Crystal structure of DARPin-DARPin rigid fusion, variant DD_D12_13_D12 | Descriptor: | DD_D12_13_D12, SULFATE ION | Authors: | Batyuk, A, Wu, Y, Mittl, P.R, Plueckthun, A. | Deposit date: | 2016-06-29 | Release date: | 2017-08-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.104 Å) | Cite: | Rigidly connected multispecific artificial binders with adjustable geometries. Sci Rep, 7, 2017
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7PSY
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![BU of 7psy by Molmil](/molmil-images/mine/7psy) | X-ray crystal structure of perdeuterated LecB lectin in complex with perdeuterated fucose | Descriptor: | CALCIUM ION, Fucose-binding lectin, SULFATE ION, ... | Authors: | Gajdos, L, Blakeley, M.P, Haertlein, M, Forsyth, T.V, Devos, J.M, Imberty, A. | Deposit date: | 2021-09-24 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Neutron crystallography reveals mechanisms used by Pseudomonas aeruginosa for host-cell binding. Nat Commun, 13, 2022
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8OKW
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5LHQ
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![BU of 5lhq by Molmil](/molmil-images/mine/5lhq) | The EGR-cmk active site inhibited catalytic domain of murine urokinase-type plasminogen activator in complex with the allosteric inhibitory nanobody Nb7 | Descriptor: | 1,2-ETHANEDIOL, Camelid-Derived Antibody Fragment Nb7, L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide, ... | Authors: | Kromann-Hansen, T, Lange, E.L, Sorensen, H.P, Ghassabeh, G.H, Huang, M, Jensen, J.K, Muyldermans, S, Declerck, P.J, Andreasen, P.A. | Deposit date: | 2016-07-12 | Release date: | 2017-06-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of a novel conformational equilibrium in urokinase-type plasminogen activator. Sci Rep, 7, 2017
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7PX9
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![BU of 7px9 by Molmil](/molmil-images/mine/7px9) | Substrate-engaged mycobacterial Proteasome-associated ATPase - focused 3D refinement (state A) | Descriptor: | AAA ATPase forming ring-shaped complexes, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Jomaa, A, Kavalchuk, M, Weber-Ban, E. | Deposit date: | 2021-10-08 | Release date: | 2022-01-19 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structural basis of prokaryotic ubiquitin-like protein engagement and translocation by the mycobacterial Mpa-proteasome complex. Nat Commun, 13, 2022
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5M2H
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![BU of 5m2h by Molmil](/molmil-images/mine/5m2h) | Crystal structure of vancomycin-Zn(II)-citrate complex | Descriptor: | CITRIC ACID, HEXAETHYLENE GLYCOL, Vancomycin, ... | Authors: | Zarkan, A, Macklyne, H.-R, Chirgadze, D.Y, Bond, A.D, Hesketh, A.R, Hong, H.-J. | Deposit date: | 2016-10-13 | Release date: | 2017-07-19 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Zn(II) mediates vancomycin polymerization and potentiates its antibiotic activity against resistant bacteria. Sci Rep, 7, 2017
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7SJO
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![BU of 7sjo by Molmil](/molmil-images/mine/7sjo) | HtrA1S328A:Fab15H6.v4 complex | Descriptor: | Fab15H6.v4 Heavy Chain, Fab15H6.v4 Light Chain, Serine protease HTRA1 | Authors: | Gerhardy, S, Green, E, Estevez, A, Arthur, C.P, Ultsch, M, Rohou, A, Kirchhofer, D. | Deposit date: | 2021-10-18 | Release date: | 2022-09-07 | Last modified: | 2022-09-21 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Allosteric inhibition of HTRA1 activity by a conformational lock mechanism to treat age-related macular degeneration. Nat Commun, 13, 2022
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7PXA
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5M2S
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![BU of 5m2s by Molmil](/molmil-images/mine/5m2s) | R. flavefaciens' third ScaB cohesin in complex with a group 1 dockerin | Descriptor: | CALCIUM ION, Doc8: Type I dockerin repeat domain from family 9 glycoside hydrolase WP_009982745[Ruminococcus flavefaciens], GLYCEROL, ... | Authors: | Bule, P, Najmudin, S, Carvalho, A.L, Fontes, C.M.G.A. | Deposit date: | 2016-10-13 | Release date: | 2017-07-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Assembly of Ruminococcus flavefaciens cellulosome revealed by structures of two cohesin-dockerin complexes. Sci Rep, 7, 2017
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5LIX
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![BU of 5lix by Molmil](/molmil-images/mine/5lix) | Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK184 | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A. | Deposit date: | 2016-07-15 | Release date: | 2016-07-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors. Acs Chem.Biol., 11, 2016
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7A8U
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![BU of 7a8u by Molmil](/molmil-images/mine/7a8u) | Crystal structure of sarcomeric protein FATZ-1 (d91-FATZ-1 construct) in complex with rod domain of alpha-actinin-2 | Descriptor: | Alpha-actinin-2, Myozenin-1 | Authors: | Sponga, A, Arolas, J.L, Rodriguez Chamorro, A, Mlynek, G, Hollerl, E, Schreiner, C, Pedron, M, Kostan, J, Ribeiro, E.A, Djinovic-Carugo, K. | Deposit date: | 2020-08-31 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.802 Å) | Cite: | Order from disorder in the sarcomere: FATZ forms a fuzzy but tight complex and phase-separated condensates with alpha-actinin. Sci Adv, 7, 2021
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6ONG
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![BU of 6ong by Molmil](/molmil-images/mine/6ong) | Dehaloperoxidate B in complex with substrate 4-F-cresol | Descriptor: | 1,2-ETHANEDIOL, 4-fluoro-2-methylphenol, Dehaloperoxidase B, ... | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T, McGuire, A. | Deposit date: | 2019-04-22 | Release date: | 2019-09-11 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | The multifunctional globin dehaloperoxidase strikes again: Simultaneous peroxidase and peroxygenase mechanisms in the oxidation of EPA pollutants. Arch.Biochem.Biophys., 673, 2019
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6O7V
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![BU of 6o7v by Molmil](/molmil-images/mine/6o7v) | Saccharomyces cerevisiae V-ATPase Stv1-V1VO State 1 | Descriptor: | Putative protein YPR170W-B, V-type proton ATPase subunit B, V-type proton ATPase subunit C, ... | Authors: | Vasanthakumar, T, Bueler, S.A, Wu, D, Beilsten-Edmands, V, Robinson, C.V, Rubinstein, J.L. | Deposit date: | 2019-03-08 | Release date: | 2019-04-03 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (6.6 Å) | Cite: | Structural comparison of the vacuolar and Golgi V-ATPases fromSaccharomyces cerevisiae. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6ZQK
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![BU of 6zqk by Molmil](/molmil-images/mine/6zqk) | HER2-binding scFv-Fab fusion 841 | Descriptor: | 1,2-ETHANEDIOL, 841 heavy chain, 841 light chain | Authors: | Kast, F, Schwill, M, Stueber, J.C, Pfundstein, S, Nagy-Davidescu, G, Monne Rodriguez, J.M, Seehusen, F, Richter, C.P, Honegger, A, Hartmann, K.P, Weber, T.G, Kroener, F, Ernst, P, Piehler, J, Plueckthun, A. | Deposit date: | 2020-07-09 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Engineering an anti-HER2 biparatopic antibody with a multimodal mechanism of action. Nat Commun, 12, 2021
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5M4N
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![BU of 5m4n by Molmil](/molmil-images/mine/5m4n) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5LJO
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![BU of 5ljo by Molmil](/molmil-images/mine/5ljo) | E. coli BAM complex (BamABCDE) by cryoEM | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | Authors: | Iadanza, M.G, Ranson, N.A, Radford, S.E, Higgins, A.J, Schffrin, B, Calabrese, A.N, Ashcroft, A.E, Brockwell, D.J. | Deposit date: | 2016-07-19 | Release date: | 2016-10-12 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (4.9 Å) | Cite: | Lateral opening in the intact beta-barrel assembly machinery captured by cryo-EM. Nat Commun, 7, 2016
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8T3J
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![BU of 8t3j by Molmil](/molmil-images/mine/8t3j) | Crystal structure of native exfoliative toxin C (ExhC) from Mammaliicoccus sciuri | Descriptor: | Exfoliative toxin C | Authors: | Calil, F.A, Gismene, C, Hernandez Gonzalez, J.E, Ziem Nascimento, A.F, Santisteban, A.R.N, Arni, R.K, Barros Mariutti, R. | Deposit date: | 2023-06-07 | Release date: | 2023-11-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.705 Å) | Cite: | Necrotic activity of ExhC from Mammaliicoccus sciuri is mediated by specific amino acid residues. Int.J.Biol.Macromol., 254, 2024
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6UIU
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![BU of 6uiu by Molmil](/molmil-images/mine/6uiu) | Artificial Iron Proteins: Modelling the Active Sites in Non-Heme Dioxygenases | Descriptor: | N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide, Streptavidin | Authors: | Miller, K.R, Paretsky, J.D, Follmer, A.H, Heinisch, T, Mittra, K, Gul, S, Kim, I.-S, Fuller, F.D, Batyuk, A, Sutherlin, K.D, Brewster, A.S, Bhowmick, A, Sauter, N.K, Kern, J, Yano, J, Green, M.T, Ward, T.R, Borovik, A.S. | Deposit date: | 2019-10-01 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Artificial Iron Proteins: Modeling the Active Sites in Non-Heme Dioxygenases. Inorg.Chem., 59, 2020
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