6WRM
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![BU of 6wrm by Molmil](/molmil-images/mine/6wrm) | The interaction of chlorido(1,5-cyclooctadiene)([4-(2-((tert-butoxycarbonyl)amino)-3-methoxy-3-oxopropyl)-1,3-dimethyl-1H-imidazol-3-ide])rhodium(I) with HEWL after 1 month | Descriptor: | (4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-2-yl)rhodium, CHLORIDE ION, Lysozyme, ... | Authors: | Sullivan, M.P, John, M, Hartinger, C.G, Goldstone, D.C. | Deposit date: | 2020-04-29 | Release date: | 2020-12-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A Combined Spectroscopic and Protein Crystallography Study Reveals Protein Interactions of Rh I (NHC) Complexes at the Molecular Level. Inorg.Chem., 59, 2020
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6X00
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![BU of 6x00 by Molmil](/molmil-images/mine/6x00) | Structure of DbNA(11) peptides bound to H-2Db MHC-I | Descriptor: | Beta-2-microglobulin, Epitope from Neuraminidase Protein (NA-181-191), H-2 class I histocompatibility antigen, ... | Authors: | Farenc, C, Rossjohn, J. | Deposit date: | 2020-05-14 | Release date: | 2020-09-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Overlapping Peptides Elicit Distinct CD8 + T Cell Responses following Influenza A Virus Infection. J Immunol., 205, 2020
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7AAB
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![BU of 7aab by Molmil](/molmil-images/mine/7aab) | Crystal structure of the catalytic domain of human PARP1 in complex with inhibitor EB-47 | Descriptor: | 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Ogden, T.E.H, Yang, J.-C, Easton, L.E, Underwood, E, Rawlins, P.B, Johannes, J.W, Embrey, K.J, Neuhaus, D. | Deposit date: | 2020-09-04 | Release date: | 2021-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition. Nucleic Acids Res., 49, 2021
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7ACA
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![BU of 7aca by Molmil](/molmil-images/mine/7aca) | CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Kessler, D. | Deposit date: | 2020-09-10 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 To Be Published
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6WX5
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![BU of 6wx5 by Molmil](/molmil-images/mine/6wx5) | Adducts formed after 3 weeks in the reaction of chlorido[chlorido(2,2'-((2-([2,2':6',2''-Terpyridin]-4'-yloxy)ethyl)azanediyl)bis(ethan-1-ol))platinum(II)] with HEWL | Descriptor: | ACETATE ION, Lysozyme, PLATINUM (II) ION, ... | Authors: | Sullivan, M.P, Hartinger, C.G, Goldstone, D.C. | Deposit date: | 2020-05-09 | Release date: | 2021-02-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Mustards-Derived Terpyridine-Platinum Complexes as Anticancer Agents: DNA Alkylation vs Coordination. Inorg.Chem., 60, 2021
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6VLE
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![BU of 6vle by Molmil](/molmil-images/mine/6vle) | Crystal structure of human alpha 1,6-fucosyltransferase, FUT8 in its Apo-form | Descriptor: | Alpha-(1,6)-fucosyltransferase, SULFATE ION | Authors: | Jarva, M.A, Dramicanin, M, Lingford, J.P, Mao, R, John, A, Goddard-Borger, E.D. | Deposit date: | 2020-01-23 | Release date: | 2020-02-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structural basis of substrate recognition and catalysis by fucosyltransferase 8. J.Biol.Chem., 295, 2020
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6VZX
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![BU of 6vzx by Molmil](/molmil-images/mine/6vzx) | Structure of a Covalently Captured Collagen Triple Helix using Lysine-Glutamate Pairs | Descriptor: | collagen mimetic peptide | Authors: | Miller, M.D, Hulgan, S.A, Xu, W, Kosgei, A.J, Phillips Jr, G.N, Hartgerink, J.D. | Deposit date: | 2020-02-28 | Release date: | 2020-09-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Covalent Capture of Collagen Triple Helices Using Lysine-Aspartate and Lysine-Glutamate Pairs. Biomacromolecules, 21, 2020
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6YCG
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![BU of 6ycg by Molmil](/molmil-images/mine/6ycg) | Structure the bromelain protease from Ananas comosus in complex with the TLCK inhibitor | Descriptor: | CITRIC ACID, FBSB, ISOPROPYL ALCOHOL, ... | Authors: | Azarkan, M, Charlier, P, Herman, R, Delbrassine, F, Sauvage, E, M Rabet, N, Calvo Esposito, R, Kerff, F. | Deposit date: | 2020-03-18 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structures of the free and inhibitors-bound forms of bromelain and ananain from Ananas comosus stem and in vitro study of their cytotoxicity. Sci Rep, 10, 2020
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6YHK
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![BU of 6yhk by Molmil](/molmil-images/mine/6yhk) | Crystal structure of full-length CNFy (C866S) from Yersinia pseudotuberculosis | Descriptor: | CHLORIDE ION, Cytotoxic necrotizing factor, SULFATE ION | Authors: | Lukat, P, Gazdag, E.M, Heidler, T.V, Blankenfeldt, W. | Deposit date: | 2020-03-30 | Release date: | 2020-12-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of bacterial cytotoxic necrotizing factor CNF Y reveals molecular building blocks for intoxication. Embo J., 40, 2021
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6VLG
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![BU of 6vlg by Molmil](/molmil-images/mine/6vlg) | Crystal structure of mouse alpha 1,6-fucosyltransferase, FUT8 bound to GDP | Descriptor: | Alpha-(1,6)-fucosyltransferase, GUANOSINE-5'-DIPHOSPHATE, SULFATE ION, ... | Authors: | Jarva, M.A, Dramicanin, M, Lingford, J.P, Mao, R, John, A, Goddard-Borger, E.D. | Deposit date: | 2020-01-23 | Release date: | 2020-02-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of substrate recognition and catalysis by fucosyltransferase 8. J.Biol.Chem., 295, 2020
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6YPG
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6YPK
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![BU of 6ypk by Molmil](/molmil-images/mine/6ypk) | Crystal Structure of CK2alpha with GTP bound | Descriptor: | Casein kinase II subunit alpha, GUANOSINE-5'-DIPHOSPHATE | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2020-04-16 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha. J.Med.Chem., 63, 2020
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7AAA
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![BU of 7aaa by Molmil](/molmil-images/mine/7aaa) | Crystal structure of the catalytic domain of human PARP1 (apo) | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 1, ... | Authors: | Schimpl, M, Ogden, T.E.H, Yang, J.-C, Underwood, E, Rawlins, P.B, Johannes, J.W, Easton, L.E, Embrey, K.J, Neuhaus, D. | Deposit date: | 2020-09-04 | Release date: | 2021-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition. Nucleic Acids Res., 49, 2021
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6WIJ
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![BU of 6wij by Molmil](/molmil-images/mine/6wij) | The crystal structure of the 2009/H1N1/California PA endonuclease mutant I38T in complex with SJ000986448 | Descriptor: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | Deposit date: | 2020-04-10 | Release date: | 2021-04-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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6WNU
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6WNI
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6WQW
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![BU of 6wqw by Molmil](/molmil-images/mine/6wqw) | Thermobacillus composti GH10 xylanase | Descriptor: | Beta-xylanase, beta-D-xylopyranose | Authors: | Briganti, L, Polikarpov, I. | Deposit date: | 2020-04-29 | Release date: | 2021-04-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.102 Å) | Cite: | Transformation of xylan into value-added biocommodities using Thermobacillus composti GH10 xylanase. Carbohydr Polym, 247, 2020
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6ZRN
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![BU of 6zrn by Molmil](/molmil-images/mine/6zrn) | Crystal structure of the RLIP76 Ral binding domain mutant (E427S/L429M/Q433L/K440R) in complex with RalB-GMPPNP | Descriptor: | GLYCEROL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Hurd, C, Brear, P, Revell, J, Ross, S, Mott, H, Owen, D. | Deposit date: | 2020-07-13 | Release date: | 2020-11-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.482 Å) | Cite: | Affinity maturation of the RLIP76 Ral binding domain to inform the design of stapled peptides targeting the Ral GTPases. J.Biol.Chem., 296, 2020
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6ZRU
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![BU of 6zru by Molmil](/molmil-images/mine/6zru) | Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir | Descriptor: | DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form) | Authors: | Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R. | Deposit date: | 2020-07-14 | Release date: | 2020-08-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics. Rsc Med Chem, 12, 2020
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6VTR
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![BU of 6vtr by Molmil](/molmil-images/mine/6vtr) | Crystal structure of G16S human Galectin-7 mutant | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Galectin-7 | Authors: | Pham, N.T.H, Calmettes, C, Doucet, N. | Deposit date: | 2020-02-13 | Release date: | 2021-08-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Perturbing dimer interactions and allosteric communication modulates the immunosuppressive activity of human galectin-7. J.Biol.Chem., 297, 2021
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6WQ6
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6WQS
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![BU of 6wqs by Molmil](/molmil-images/mine/6wqs) | Xanthomonas citri Methionyl-tRNA synthetase in complex with REP8839 | Descriptor: | 2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one, Methionine--tRNA ligase, ZINC ION | Authors: | Mercaldi, G.F, Benedetti, C.E. | Deposit date: | 2020-04-29 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis for diaryldiamine selectivity and competition with tRNA in a type 2 methionyl-tRNA synthetase from a Gram-negative bacterium. J.Biol.Chem., 296, 2021
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6WQT
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![BU of 6wqt by Molmil](/molmil-images/mine/6wqt) | Xanthomonas citri Methionyl-tRNA synthetase in complex with REP3123 | Descriptor: | 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one, Methionine--tRNA ligase, ZINC ION | Authors: | Mercaldi, G.F, Benedetti, C.E. | Deposit date: | 2020-04-29 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Molecular basis for diaryldiamine selectivity and competition with tRNA in a type 2 methionyl-tRNA synthetase from a Gram-negative bacterium. J.Biol.Chem., 296, 2021
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6WQI
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![BU of 6wqi by Molmil](/molmil-images/mine/6wqi) | Xanthomonas citri Methionyl-tRNA synthetase (apo) | Descriptor: | Methionine--tRNA ligase, ZINC ION | Authors: | Mercaldi, G.F, Benedetti, C.E. | Deposit date: | 2020-04-28 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis for diaryldiamine selectivity and competition with tRNA in a type 2 methionyl-tRNA synthetase from a Gram-negative bacterium. J.Biol.Chem., 296, 2021
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6WCS
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