7GD1
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![BU of 7gd1 by Molmil](/molmil-images/mine/7gd1) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-58 (Mpro-x10856) | Descriptor: | (2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | Deposit date: | 2023-08-11 | Release date: | 2023-11-08 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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3X1O
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![BU of 3x1o by Molmil](/molmil-images/mine/3x1o) | Crystal structure of the ROQ domain of human Roquin | Descriptor: | IODIDE ION, Roquin-1 | Authors: | Ose, T, Verma, A, Cockburn, J.B, Berrow, N.S, Alderton, D, Stuart, D, Owens, R.J, Jones, E.Y. | Deposit date: | 2014-11-26 | Release date: | 2015-03-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.201 Å) | Cite: | Roquin binds microRNA-146a and Argonaute2 to regulate microRNA homeostasis Nat Commun, 6, 2015
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7BN2
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4IXQ
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![BU of 4ixq by Molmil](/molmil-images/mine/4ixq) | RT fs X-ray diffraction of Photosystem II, dark state | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Kern, J, Alonso-Mori, R, Tran, R, Hattne, J, Gildea, R.J, Echols, N, Gloeckner, C, Hellmich, J, Laksmono, H, Sierra, R.G, Lassalle-Kaiser, B, Koroidov, S, Lampe, A, Han, G, Gul, S, DiFiore, D, Milathianaki, D, Fry, A.R, Miahnahri, A, Schafer, D.W, Messerschmidt, M, Seibert, M.M, Koglin, J.E, Sokaras, D, Weng, T.-C, Sellberg, J, Latimer, M.J, Grosse-Kunstleve, R.W, Zwart, P.H, White, W.E, Glatzel, P, Adams, P.D, Bogan, M.J, Williams, G.J, Boutet, S, Messinger, J, Zouni, A, Sauter, N.K, Yachandra, V.K, Bergmann, U, Yano, J. | Deposit date: | 2013-01-27 | Release date: | 2013-02-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (5.7 Å) | Cite: | Simultaneous femtosecond X-ray spectroscopy and diffraction of photosystem II at room temperature. Science, 340, 2013
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6TIH
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3NQ8
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![BU of 3nq8 by Molmil](/molmil-images/mine/3nq8) | Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution R4 8/5A | Descriptor: | BENZAMIDINE, NITRATE ION, deoxyribose phosphate aldolase | Authors: | Khersonsky, O, Rothlisberge, D, Wollacott, A.M, Dym, O, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2010-06-29 | Release date: | 2011-02-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution J.Mol.Biol., 407, 2011
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6TM6
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![BU of 6tm6 by Molmil](/molmil-images/mine/6tm6) | MUC2 CysD1 domain | Descriptor: | CALCIUM ION, Mucin-2 | Authors: | Khmelnitsky, L, Fass, D. | Deposit date: | 2019-12-03 | Release date: | 2020-02-19 | Last modified: | 2021-03-03 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Assembly Mechanism of Mucin and von Willebrand Factor Polymers. Cell, 183, 2020
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6T8V
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![BU of 6t8v by Molmil](/molmil-images/mine/6t8v) | Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole | Descriptor: | 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | Deposit date: | 2019-10-25 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases. J.Med.Chem., 63, 2020
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3ZUF
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3ZUJ
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![BU of 3zuj by Molmil](/molmil-images/mine/3zuj) | Padron on (fluorescent) ABcis | Descriptor: | FLUORESCENT PROTEIN DRONPA | Authors: | REGIS Faro, A, Carpentier, P, Bourgeois, D. | Deposit date: | 2011-07-19 | Release date: | 2011-08-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.345 Å) | Cite: | Low-Temperature Chromophore Isomerization Reveals the Photoswitching Mechanism of the Fluorescent Protein Padron. J.Am.Chem.Soc., 133, 2011
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1KRX
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![BU of 1krx by Molmil](/molmil-images/mine/1krx) | SOLUTION STRUCTURE OF BERYLLOFLUORIDE-ACTIVATED NTRC RECEIVER DOMAIN: MODEL STRUCTURES INCORPORATING ACTIVE SITE CONTACTS | Descriptor: | BERYLLIUM TRIFLUORIDE ION, NITROGEN REGULATION PROTEIN NR(I) | Authors: | Hastings, C.A, Lee, S.-Y, Cho, H.S, Yan, D, Kustu, S, Wemmer, D.E. | Deposit date: | 2002-01-10 | Release date: | 2003-08-19 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | High-Resolution Solution Structure of the Beryllofluoride-Activated NtrC Receiver Domain Biochemistry, 42, 2003
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4RRS
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![BU of 4rrs by Molmil](/molmil-images/mine/4rrs) | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | Descriptor: | (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | Deposit date: | 2014-11-06 | Release date: | 2014-12-03 | Last modified: | 2014-12-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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4RO5
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![BU of 4ro5 by Molmil](/molmil-images/mine/4ro5) | Crystal structure of the SAT domain from the non-reducing fungal polyketide synthase CazM | Descriptor: | GLYCEROL, SAT domain from CazM | Authors: | Winter, J.M, Cascio, D, Sawaya, M.R, Tang, Y. | Deposit date: | 2014-10-27 | Release date: | 2015-09-09 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Biochemical and Structural Basis for Controlling Chemical Modularity in Fungal Polyketide Biosynthesis. J.Am.Chem.Soc., 137, 2015
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4RRO
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![BU of 4rro by Molmil](/molmil-images/mine/4rro) | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | Descriptor: | (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | Deposit date: | 2014-11-06 | Release date: | 2014-12-03 | Last modified: | 2014-12-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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1KRW
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![BU of 1krw by Molmil](/molmil-images/mine/1krw) | SOLUTION STRUCTURE AND BACKBONE DYNAMICS OF BERYLLOFLUORIDE-ACTIVATED NTRC RECEIVER DOMAIN | Descriptor: | NITROGEN REGULATION PROTEIN NR(I) | Authors: | Hastings, C.A, Lee, S.-Y, Cho, H.S, Yan, D, Kustu, S, Wemmer, D.E. | Deposit date: | 2002-01-10 | Release date: | 2003-08-19 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | High-Resolution Solution Structure of the Beryllofluoride-Activated NtrC Receiver Domain Biochemistry, 42, 2003
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2P4E
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![BU of 2p4e by Molmil](/molmil-images/mine/2p4e) | Crystal Structure of PCSK9 | Descriptor: | MERCURY (II) ION, Proprotein convertase subtilisin/kexin type 9 | Authors: | Cunningham, D, Danley, D.E, Geoghegan, F.K, Griffor, M.C, Hawkins, J.L, Qiu, X. | Deposit date: | 2007-03-12 | Release date: | 2007-04-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural and biophysical studies of PCSK9 and its mutants linked to familial hypercholesterolemia. Nat.Struct.Mol.Biol., 14, 2007
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3UMI
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![BU of 3umi by Molmil](/molmil-images/mine/3umi) | X-ray structure of the E2 domain of the human amyloid precursor protein (APP) in complex with zinc | Descriptor: | ACETATE ION, Amyloid beta A4 protein, CADMIUM ION, ... | Authors: | Dahms, S.O, Konnig, I, Roeser, D, Guhrs, K.H, Than, M.E. | Deposit date: | 2011-11-13 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Metal Binding Dictates Conformation and Function of the Amyloid Precursor Protein (APP) E2 Domain. J.Mol.Biol., 416, 2012
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2KWI
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![BU of 2kwi by Molmil](/molmil-images/mine/2kwi) | RalB-RLIP76 (RalBP1) complex | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, RalA-binding protein 1, ... | Authors: | Fenwick, R.B, Campbell, L.J, Rajasekar, K, Prasannan, S, Nietlispach, D, Camonis, J, Owen, D, Mott, H.R. | Deposit date: | 2010-04-12 | Release date: | 2010-09-01 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | The RalB-RLIP76 complex reveals a novel mode of ral-effector interaction Structure, 18, 2010
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2KWH
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![BU of 2kwh by Molmil](/molmil-images/mine/2kwh) | Ral binding domain of RLIP76 (RalBP1) | Descriptor: | RalA-binding protein 1 | Authors: | Fenwick, R.B, Campbell, L.J, Rajasekar, K, Prasannan, S, Nietlispach, D, Camonis, J, Owen, D, Mott, H.R. | Deposit date: | 2010-04-12 | Release date: | 2010-09-01 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | The RalB-RLIP76 complex reveals a novel mode of ral-effector interaction Structure, 18, 2010
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7CYV
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![BU of 7cyv by Molmil](/molmil-images/mine/7cyv) | Crystal structure of FD20, a neutralizing single-chain variable fragment (scFv) in complex with SARS-CoV-2 Spike receptor-binding domain (RBD) | Descriptor: | Spike protein S1, The heavy chain variable region of the scFv FD20,The light chain variable region of the scFv FD20, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)][alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Li, Y, Li, T, Lai, Y, Cai, H, Yao, H, Li, D. | Deposit date: | 2020-09-04 | Release date: | 2021-09-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Uncovering a conserved vulnerability site in SARS-CoV-2 by a human antibody. Embo Mol Med, 13, 2021
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1I8F
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![BU of 1i8f by Molmil](/molmil-images/mine/1i8f) | THE CRYSTAL STRUCTURE OF A HEPTAMERIC ARCHAEAL SM PROTEIN: IMPLICATIONS FOR THE EUKARYOTIC SNRNP CORE | Descriptor: | GLYCEROL, PUTATIVE SNRNP SM-LIKE PROTEIN | Authors: | Mura, C, Cascio, D, Sawaya, M.R, Eisenberg, D. | Deposit date: | 2001-03-14 | Release date: | 2001-05-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The crystal structure of a heptameric archaeal Sm protein: Implications for the eukaryotic snRNP core. Proc.Natl.Acad.Sci.USA, 98, 2001
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7F5G
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![BU of 7f5g by Molmil](/molmil-images/mine/7f5g) | The crystal structure of RBD-Nanobody complex, DL4 (SA4) | Descriptor: | ACETATE ION, GLYCEROL, Nanobody DL4, ... | Authors: | Li, T, Lai, Y, Zhou, Y, Tan, J, Li, D. | Deposit date: | 2021-06-22 | Release date: | 2022-05-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Isolation, characterization, and structure-based engineering of a neutralizing nanobody against SARS-CoV-2. Int.J.Biol.Macromol., 209, 2022
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2PEA
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1LIT
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![BU of 1lit by Molmil](/molmil-images/mine/1lit) | HUMAN LITHOSTATHINE | Descriptor: | LITHOSTATHINE | Authors: | Bertrand, J.A, Pignol, D, Bernard, J.-P, Verdier, J.-M, Dagorn, J.-C, Fontacilla-Camps, J.C. | Deposit date: | 1996-01-17 | Release date: | 1997-01-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystal structure of human lithostathine, the pancreatic inhibitor of stone formation. EMBO J., 15, 1996
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4B00
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![BU of 4b00 by Molmil](/molmil-images/mine/4b00) | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41) | Descriptor: | 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one, ACETATE ION, BETA-SECRETASE 1 | Authors: | Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J. | Deposit date: | 2012-06-27 | Release date: | 2012-10-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides. J. Med. Chem., 55, 2012
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