7R0Z
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![BU of 7r0z by Molmil](/molmil-images/mine/7r0z) | Dissociated S1 domain of Alpha Variant SARS-CoV-2 Spike bound to ACE2 (Non-Uniform Refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, Spike glycoprotein, ... | Authors: | Benton, D.J, Wrobel, A.G, Gamblin, S.J. | Deposit date: | 2022-02-02 | Release date: | 2022-03-09 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Evolution of the SARS-CoV-2 spike protein in the human host. Nat Commun, 13, 2022
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7R16
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![BU of 7r16 by Molmil](/molmil-images/mine/7r16) | Beta Variant SARS-CoV-2 Spike with 1 Erect RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Benton, D.J, Wrobel, A.G, Gamblin, S.J. | Deposit date: | 2022-02-02 | Release date: | 2022-03-09 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Evolution of the SARS-CoV-2 spike protein in the human host. Nat Commun, 13, 2022
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6WFN
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![BU of 6wfn by Molmil](/molmil-images/mine/6wfn) | Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4a) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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7R13
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![BU of 7r13 by Molmil](/molmil-images/mine/7r13) | Alpha Variant SARS-CoV-2 Spike in Closed conformation | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Benton, D.J, Wrobel, A.G, Gamblin, S.J. | Deposit date: | 2022-02-02 | Release date: | 2022-03-09 | Last modified: | 2022-03-16 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Evolution of the SARS-CoV-2 spike protein in the human host. Nat Commun, 13, 2022
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6WF3
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![BU of 6wf3 by Molmil](/molmil-images/mine/6wf3) | Crystal structure of human Naa50 in complex with a cofactor derived inhibitor (compound 1) | Descriptor: | ACE-MET-LEU-GLY-PRO-NH2, COENZYME A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.291 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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7RBG
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![BU of 7rbg by Molmil](/molmil-images/mine/7rbg) | Human DNA polymerase beta crosslinked ternary complex 1 | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, 2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol, CALCIUM ION, ... | Authors: | Reed, A.J, Kumar, A. | Deposit date: | 2021-07-06 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interlocking activities of DNA polymerase beta in the base excision repair pathway. Proc.Natl.Acad.Sci.USA, 119, 2022
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7AYA
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![BU of 7aya by Molmil](/molmil-images/mine/7aya) | Crystal structure of CK2 bound by compound 9 | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | Authors: | Ferguson, A, Collie, G.W. | Deposit date: | 2020-11-11 | Release date: | 2021-11-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Metadynamics simulations of CK2 compound unbinding to understand slow dissociation kinetics. To Be Published
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7TDM
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6SXI
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![BU of 6sxi by Molmil](/molmil-images/mine/6sxi) | Antibody-anti-idiotype complex: AP33 Fab (hepatitis C virus E2 antibody) - B2.1A scFv (anti-idiotype) | Descriptor: | Fab heavy chain, Fab light chain, GLYCEROL, ... | Authors: | Taylor, G.L, Potter, J.A, Fadda, V, Patel, A.H, Owsianka, A.M, Cowtan, V.M. | Deposit date: | 2019-09-26 | Release date: | 2020-10-07 | Last modified: | 2021-01-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Development of a structural epitope mimic: an idiotypic approach to HCV vaccine design. NPJ Vaccines, 6, 2021
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8V96
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![BU of 8v96 by Molmil](/molmil-images/mine/8v96) | GII.14 M7 norovirus protruding domain | Descriptor: | 1,2-ETHANEDIOL, Capsid protein VP1 | Authors: | Kher, G, Prewitt, A, Pancera, M, Hansman, G. | Deposit date: | 2023-12-07 | Release date: | 2024-06-19 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Development of a broad-spectrum therapeutic Fc-nanobody for human noroviruses. J.Virol., 98, 2024
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7B4T
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![BU of 7b4t by Molmil](/molmil-images/mine/7b4t) | Broadly neutralizing DARPin bnD.1 in complex with the HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505) | Descriptor: | Broadly neutralizing DARPin bnD.1, HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505), SULFATE ION | Authors: | Friedrich, N, Stiegeler, E, Glogl, M, Lemmin, T, Hansen, S, Kadelka, C, Wu, Y, Ernst, P, Maliqi, L, Foulkes, C, Morin, M, Eroglu, M, Liechti, T, Ivan, B, Reinberg, T, Schaefer, J, Karakus, U, Ursprung, S, Mann, A, Rusert, P, Kouyos, R.D, Robinson, J.A, Gunthard, H.F, Pluckthun, A, Trkola, A. | Deposit date: | 2020-12-02 | Release date: | 2021-11-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization. Nat Commun, 12, 2021
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6QPM
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![BU of 6qpm by Molmil](/molmil-images/mine/6qpm) | Adenovirus serotype 10 Fiber-Knob | Descriptor: | Fiber protein | Authors: | Baker, A.T, Rizkallah, P.J. | Deposit date: | 2019-02-14 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.39 Å) | Cite: | Development of a low-seroprevalence, alpha v beta 6 integrin-selective virotherapy based on human adenovirus type 10. Mol Ther Oncolytics, 25, 2022
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8QBK
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7B4U
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![BU of 7b4u by Molmil](/molmil-images/mine/7b4u) | Broadly neutralizing DARPin bnD.2 in complex with the HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505) | Descriptor: | Broadly neutralizing DARPin bnD.2, CALCIUM ION, HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505) | Authors: | Friedrich, N, Stiegeler, E, Glogl, M, Lemmin, T, Hansen, S, Kadelka, C, Wu, Y, Ernst, P, Maliqi, L, Foulkes, C, Morin, M, Eroglu, M, Liechti, T, Ivan, B, Reinberg, T, Schaefer, J, Karakus, U, Ursprung, S, Mann, A, Rusert, P, Kouyos, R.D, Robinson, J.A, Gunthard, H.F, Pluckthun, A, Trkola, A. | Deposit date: | 2020-12-02 | Release date: | 2021-11-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization. Nat Commun, 12, 2021
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7B4V
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![BU of 7b4v by Molmil](/molmil-images/mine/7b4v) | Broadly neutralizing DARPin bnD.2 in complex with the HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505) | Descriptor: | Broadly neutralizing DARPin bnD.2, CHLORIDE ION, HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505), ... | Authors: | Friedrich, N, Stiegeler, E, Glogl, M, Lemmin, T, Hansen, S, Kadelka, C, Wu, Y, Ernst, P, Maliqi, L, Foulkes, C, Morin, M, Eroglu, M, Liechti, T, Ivan, B, Reinberg, T, Schaefer, J, Karakus, U, Ursprung, S, Mann, A, Rusert, P, Kouyos, R.D, Robinson, J.A, Gunthard, H.F, Pluckthun, A, Trkola, A. | Deposit date: | 2020-12-02 | Release date: | 2021-11-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization. Nat Commun, 12, 2021
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7TDN
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6NLH
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![BU of 6nlh by Molmil](/molmil-images/mine/6nlh) | Structure of human triose phosphate isomerase R189A | Descriptor: | BROMIDE ION, PHOSPHATE ION, SODIUM ION, ... | Authors: | Richards, K.R, Roland, B.P, Palladino, M.J, VanDemark, A.P. | Deposit date: | 2019-01-08 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.199 Å) | Cite: | Missense variant in TPI1 (Arg189Gln) causes neurologic deficits through structural changes in the triosephosphate isomerase catalytic site and reduced enzyme levels in vivo. Biochim Biophys Acta Mol Basis Dis, 1865, 2019
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8QUV
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![BU of 8quv by Molmil](/molmil-images/mine/8quv) | Crystal structure of chlorite dismutase at 3000 eV with no absorption corrections | Descriptor: | CHLORIDE ION, Chlorite Dismutase, GLYCEROL, ... | Authors: | Duman, R, Wagner, A, Kamps, J, Orville, A. | Deposit date: | 2023-10-17 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions. J.Appl.Crystallogr., 57, 2024
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6WNJ
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8QVS
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![BU of 8qvs by Molmil](/molmil-images/mine/8qvs) | Crystal structure of Ompk36 GD at 3500 eV based on a combination of spherical harmonics and analytical absorption corrections | Descriptor: | OmpK36, SULFATE ION | Authors: | Duman, R, Wagner, A, Beis, K, Wong, J. | Deposit date: | 2023-10-18 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions. J.Appl.Crystallogr., 57, 2024
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6NPR
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![BU of 6npr by Molmil](/molmil-images/mine/6npr) | Crystal structure of H-2Dd with C84-C139 disulfide in complex with gp120 derived peptide P18-I10 | Descriptor: | ARG-GLY-PRO-GLY-ARG-ALA-PHE-VAL-THR-ILE, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | Authors: | Toor, J, McShan, A.C, Tripathi, S.M, Sgourakis, N.G. | Deposit date: | 2019-01-18 | Release date: | 2020-01-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Molecular determinants of chaperone interactions on MHC-I for folding and antigen repertoire selection. Proc.Natl.Acad.Sci.USA, 116, 2019
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5LPQ
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![BU of 5lpq by Molmil](/molmil-images/mine/5lpq) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group P21) with 6-amino-4-(2-((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)ethyl)-2-(methylamino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | Descriptor: | 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2016-08-14 | Release date: | 2017-08-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer To be published
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5LQ1
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![BU of 5lq1 by Molmil](/molmil-images/mine/5lq1) | 1.41 A resolution structure of PtxB from Trichodesmium erythraeum IMS101 in complex with methylphosphonate | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, METHYLPHOSPHONIC ACID ESTER GROUP, ... | Authors: | Bisson, C, Adams, N.B.P, Polyviou, D, Bibby, T.S, Hunter, C.N, Hitchcock, A. | Deposit date: | 2016-08-15 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | The molecular basis of phosphite and hypophosphite recognition by ABC-transporters. Nat Commun, 8, 2017
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6WZU
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![BU of 6wzu by Molmil](/molmil-images/mine/6wzu) | The crystal structure of Papain-Like Protease of SARS CoV-2 , P3221 space group | Descriptor: | CHLORIDE ION, GLYCEROL, Non-structural protein 3, ... | Authors: | Osipiuk, J, Tesar, C, Endres, M, Jedrzejczak, R, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-05-14 | Release date: | 2020-05-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors. Nat Commun, 12, 2021
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6X0A
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![BU of 6x0a by Molmil](/molmil-images/mine/6x0a) | X-ray structure of a chimeric ParDE toxin-antitoxin complex from Mesorhizobium opportunistum | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Plasmid stabilization system, Putative addiction module antidote protein, ... | Authors: | Lite, T.L, Grant, R.A, Laub, M.T. | Deposit date: | 2020-05-15 | Release date: | 2020-11-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Uncovering the basis of protein-protein interaction specificity with a combinatorially complete library. Elife, 9, 2020
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