7OFA
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![BU of 7ofa by Molmil](/molmil-images/mine/7ofa) | Keap1 kelch domain bound to a small molecule fragment | Descriptor: | 2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2021-05-04 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery. J.Med.Chem., 65, 2022
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7OFF
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![BU of 7off by Molmil](/molmil-images/mine/7off) | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | Descriptor: | (2~{R})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2021-05-04 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery. J.Med.Chem., 65, 2022
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7OFE
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![BU of 7ofe by Molmil](/molmil-images/mine/7ofe) | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | Descriptor: | 2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2021-05-04 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery. J.Med.Chem., 65, 2022
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7OFB
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![BU of 7ofb by Molmil](/molmil-images/mine/7ofb) | Keap1 kelch domain bound to a small molecule fragment | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2021-05-04 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery. J.Med.Chem., 65, 2022
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6VLD
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![BU of 6vld by Molmil](/molmil-images/mine/6vld) | Crystal structure of human alpha 1,6-fucosyltransferase, FUT8 bound to GDP and A2SGP | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ASPARAGINE, Alpha-(1,6)-fucosyltransferase, ... | 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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6VRW
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![BU of 6vrw by Molmil](/molmil-images/mine/6vrw) | Cryo-EM structure of stabilized HIV-1 Env trimer CAP256.wk34.c80 SOSIP.RnS2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | Authors: | Gorman, J, Kwong, P.D. | Deposit date: | 2020-02-10 | Release date: | 2020-03-11 | Last modified: | 2021-10-06 | Method: | ELECTRON MICROSCOPY (3.71 Å) | Cite: | Structure of Super-Potent Antibody CAP256-VRC26.25 in Complex with HIV-1 Envelope Reveals a Combined Mode of Trimer-Apex Recognition. Cell Rep, 31, 2020
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7OFC
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![BU of 7ofc by Molmil](/molmil-images/mine/7ofc) | Keap1 kelch domain bound to a small molecule fragment | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2021-05-04 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery. J.Med.Chem., 65, 2022
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6P93
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![BU of 6p93 by Molmil](/molmil-images/mine/6p93) | Human APE1 K98A AP-endonuclease product complex | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Whitaker, A.W, Stark, W.J, Freudenthal, B.D. | Deposit date: | 2019-06-09 | Release date: | 2020-01-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Functions of the major abasic endonuclease (APE1) in cell viability and genotoxin resistance. Mutagenesis, 35, 2020
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7OGV
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![BU of 7ogv by Molmil](/molmil-images/mine/7ogv) | A self-complementary DNA dodecamer duplex contaning 5-hydroxymethylcitosine | Descriptor: | DNA (5'-D(*(P*GP*CP*GP*TP*(DH)P*GP*AP*CP*GP*CP*G-3') | Authors: | Battistini, F, Dans, P.D, Terrazas, M, Castellazzi, C.L, Portella, G, Labrador, M, Villegas, N, Brun-Heath, I, Gonzalez, C, Orozco, M. | Deposit date: | 2021-05-07 | Release date: | 2021-11-03 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function. Plos Comput.Biol., 17, 2021
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6Z83
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![BU of 6z83 by Molmil](/molmil-images/mine/6z83) | CK2 alpha bound to chemical probe SGC-CK2-1 | Descriptor: | Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | Authors: | Kraemer, A, Wells, C, Drewry, D.H, Pickett, J.E, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-06-02 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.171 Å) | Cite: | Development of a potent and selective chemical probe for the pleiotropic kinase CK2. Cell Chem Biol, 28, 2021
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8FV4
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![BU of 8fv4 by Molmil](/molmil-images/mine/8fv4) | EGFR(T790M/V948R) in complex with compound 2 (LN5993) | Descriptor: | Epidermal growth factor receptor, MAGNESIUM ION, N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide, ... | Authors: | Ogboo, B.C, Beyett, T.S, Eck, M.J, Heppner, D.E. | Deposit date: | 2023-01-18 | Release date: | 2024-01-17 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors. Commun Chem, 7, 2024
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7TN0
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![BU of 7tn0 by Molmil](/molmil-images/mine/7tn0) | SARS-CoV-2 Omicron RBD in complex with human ACE2 and S304 Fab and S309 Fab | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | McCallum, M, Czudnochowski, N, Nix, J.C, Croll, T.I, SSGCID, Dillen, J.R, Snell, G, Veesler, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2022-01-20 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structural basis of SARS-CoV-2 Omicron immune evasion and receptor engagement. Science, 375, 2022
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7TM0
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8FV3
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![BU of 8fv3 by Molmil](/molmil-images/mine/8fv3) | EGFR(T790M/V948R) in complex with compound 1 (LN4503) | Descriptor: | Epidermal growth factor receptor, MAGNESIUM ION, N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide, ... | Authors: | Ogboo, B.C, Heppner, D.E. | Deposit date: | 2023-01-18 | Release date: | 2024-01-17 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors. Commun Chem, 7, 2024
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7QKA
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![BU of 7qka by Molmil](/molmil-images/mine/7qka) | Crystal structure of SARS-CoV-2 Main Protease in complex with covalently bound GC376 | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
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5NIW
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![BU of 5niw by Molmil](/molmil-images/mine/5niw) | Glucose oxydase mutant A2 | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Hoffmann, K, Frank, D. | Deposit date: | 2017-03-27 | Release date: | 2017-11-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Shuffling Active Site Substate Populations Affects Catalytic Activity: The Case of Glucose Oxidase. ACS Catal, 7, 2017
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5NJR
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![BU of 5njr by Molmil](/molmil-images/mine/5njr) | Mix-and-diffuse serial synchrotron crystallography: structure of N,N',N''-Triacetylchitotriose bound to Lysozyme with 50s time-delay, phased with 4ET8 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Lysozyme C, ... | Authors: | Oberthuer, D, Meents, A, Beyerlein, K.R, Chapman, H.N, Lieseke, J. | Deposit date: | 2017-03-29 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Mix-and-diffuse serial synchrotron crystallography. IUCrJ, 4, 2017
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8FJ8
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![BU of 8fj8 by Molmil](/molmil-images/mine/8fj8) | Crystal structure of Mn(2+),Ca(2+)-S100B | Descriptor: | CALCIUM ION, MANGANESE (II) ION, Protein S100-B | Authors: | Hunter, D.A. | Deposit date: | 2022-12-19 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Structural insights into ions binding to S100A1 versus S100B To Be Published
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6PLF
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![BU of 6plf by Molmil](/molmil-images/mine/6plf) | Crystal structure of human PHGDH complexed with Compound 1 | Descriptor: | 1,2-ETHANEDIOL, 4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid, D-3-phosphoglycerate dehydrogenase | Authors: | Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K. | Deposit date: | 2019-06-30 | Release date: | 2019-07-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg.Med.Chem.Lett., 29, 2019
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7TXZ
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![BU of 7txz by Molmil](/molmil-images/mine/7txz) | |
6MNF
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![BU of 6mnf by Molmil](/molmil-images/mine/6mnf) | Anti-HIV-1 Fab 2G12 + Man8 re-refinement | Descriptor: | Fab 2G12, light chain, Fab 2g12, ... | Authors: | Calarese, D.A, Stanfield, R.L, Wilson, I.A. | Deposit date: | 2018-10-01 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.758 Å) | Cite: | Dissection of the carbohydrate specificity of the broadly neutralizing anti-HIV-1 antibody 2G12. Proc. Natl. Acad. Sci. U.S.A., 102, 2005
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7BEN
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![BU of 7ben by Molmil](/molmil-images/mine/7ben) | Crystal structure of the receptor binding domain of SARS-CoV-2 Spike glycoprotein in a ternary complex with COVOX-253 and COVOX-75 Fabs | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, BROMIDE ION, ... | Authors: | Zhou, D, Zhao, Y, Ren, J, Stuart, D. | Deposit date: | 2020-12-24 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The antigenic anatomy of SARS-CoV-2 receptor binding domain. Cell, 184, 2021
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8TVF
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7BEO
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![BU of 7beo by Molmil](/molmil-images/mine/7beo) | Crystal structure of the receptor binding domain of SARS-CoV-2 Spike glycoprotein in a ternary complex with COVOX-253H55L and COVOX-75 Fabs | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | Authors: | Zhou, D, Zhao, Y, Ren, J, Stuart, D. | Deposit date: | 2020-12-24 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | The antigenic anatomy of SARS-CoV-2 receptor binding domain. Cell, 184, 2021
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6YZ7
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![BU of 6yz7 by Molmil](/molmil-images/mine/6yz7) | H11-D4, SARS-CoV-2 RBD, CR3022 ternary complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody Cr3022, Antibody light chain, ... | Authors: | Naismith, J.H, Ren, J, Zhou, D, Zhao, Y, Stuart, D.I. | Deposit date: | 2020-05-06 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural characterisation of a nanobody derived from a naive library that neutralises SARS-CoV-2 To Be Published, 2020
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