8A00
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![BU of 8a00 by Molmil](/molmil-images/mine/8a00) | Infectious mouse-adapted ME7 scrapie prion fibril purified from terminally-infected mouse brains | Descriptor: | Major prion protein | Authors: | Manka, S.W, Wenborn, A, Betts, J, Joiner, S, Saibil, H.R, Collinge, J, Wadsworth, J.D.F. | Deposit date: | 2022-05-26 | Release date: | 2023-01-18 | Last modified: | 2023-05-10 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | A structural basis for prion strain diversity. Nat.Chem.Biol., 19, 2023
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7K3T
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![BU of 7k3t by Molmil](/molmil-images/mine/7k3t) | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) at 1.2 A Resolution and a Possible Capture of Zinc Binding Intermediate | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | Authors: | Andi, B, Kumaran, D, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-09-13 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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6W8S
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![BU of 6w8s by Molmil](/molmil-images/mine/6w8s) | Crystal structure of metacaspase 4 from Arabidopsis | Descriptor: | Metacaspase-4, SULFATE ION | Authors: | Zhu, P, Yu, X.H, Wang, C, Zhang, Q, Liu, W, McSweeney, S, Shanklin, J, Lam, E, Liu, Q. | Deposit date: | 2020-03-21 | Release date: | 2020-05-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.484 Å) | Cite: | Structural basis for Ca2+-dependent activation of a plant metacaspase. Nat Commun, 11, 2020
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7K6D
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![BU of 7k6d by Molmil](/molmil-images/mine/7k6d) | SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.48 A Resolution (Cryo-protected) | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Kreitler, D.F, Andi, B, Kumaran, D, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-09-19 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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6W8T
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![BU of 6w8t by Molmil](/molmil-images/mine/6w8t) | Crystal structure of metacaspase 4 from Arabidopsis (microcrystals treated with calcium) | Descriptor: | Metacaspase-4, SULFATE ION | Authors: | Zhu, P, Yu, X.H, Wang, C, Zhang, Q, Liu, W, McSweeney, S, Shanklin, J, Lam, E, Liu, Q. | Deposit date: | 2020-03-21 | Release date: | 2020-05-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for Ca2+-dependent activation of a plant metacaspase. Nat Commun, 11, 2020
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4Y4D
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![BU of 4y4d by Molmil](/molmil-images/mine/4y4d) | Endothiapepsin in complex with fragment B51 | Descriptor: | ACETATE ION, CAFFEINE, DIMETHYL SULFOXIDE, ... | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2016-05-11 | Method: | X-RAY DIFFRACTION (1.269 Å) | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
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7K6E
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![BU of 7k6e by Molmil](/molmil-images/mine/7k6e) | SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.63 A Resolution (Direct Vitrification) | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Kreitler, D.F, Andi, B, Kumaran, D, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-09-19 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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4Y48
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![BU of 4y48 by Molmil](/molmil-images/mine/4y48) | Endothiapepsin in complex with fragment B50 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2016-05-11 | Method: | X-RAY DIFFRACTION (1.249 Å) | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
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4ZE6
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![BU of 4ze6 by Molmil](/molmil-images/mine/4ze6) | Endothiapepsin in complex with fragment B39 | Descriptor: | 1,2-ETHANEDIOL, 7-aminoheptanoic acid, ACETATE ION, ... | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | Deposit date: | 2015-04-20 | Release date: | 2016-05-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
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6W8R
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![BU of 6w8r by Molmil](/molmil-images/mine/6w8r) | Crystal structure of metacaspase 4 C139A from Arabidopsis | Descriptor: | Metacaspase-4, SULFATE ION | Authors: | Zhu, P, Yu, X.H, Wang, C, Zhang, Q, Liu, W, McSweeney, S, Shanklin, J, Lam, E, Liu, Q. | Deposit date: | 2020-03-21 | Release date: | 2020-05-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.801 Å) | Cite: | Structural basis for Ca2+-dependent activation of a plant metacaspase. Nat Commun, 11, 2020
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1MI6
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![BU of 1mi6 by Molmil](/molmil-images/mine/1mi6) | Docking of the modified RF2 X-ray structure into the Low Resolution Cryo-EM map of RF2 E.coli 70S Ribosome | Descriptor: | peptide chain release factor RF-2 | Authors: | Rawat, U.B.S, Zavialov, A.V, Sengupta, J, Valle, M, Grassucci, R.A, Linde, J, Vestergaard, B, Ehrenberg, M, Frank, J. | Deposit date: | 2002-08-22 | Release date: | 2003-01-14 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (12.8 Å) | Cite: | A cryo-electron microscopic study of ribosome-bound termination factor RF2 Nature, 421, 2003
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3T11
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![BU of 3t11 by Molmil](/molmil-images/mine/3t11) | Dimeric inhibitor of HIV-1 protease. | Descriptor: | (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Brynda, J, Rezacova, P, Saskova, G.K, Kozisek, M, Konvalinka, J. | Deposit date: | 2011-07-21 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Dimeric inhibitor of HIV-1 protease. To be Published
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3SJG
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![BU of 3sjg by Molmil](/molmil-images/mine/3sjg) | Human glutamate carboxypeptidase II (E424A inactive mutant ) in complex with N-acetyl-aspartyl-aminooctanoic acid | Descriptor: | (2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Plechanovova, A, Byun, Y, Alquicer, G, Skultetyova, L, Mlcochova, P, Nemcova, A, Kim, H, Navratil, M, Mease, R, Lubkowski, J, Pomper, M, Konvalinka, J, Rulisek, L, Barinka, C. | Deposit date: | 2011-06-21 | Release date: | 2011-10-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity. J.Med.Chem., 54, 2011
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3SJX
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![BU of 3sjx by Molmil](/molmil-images/mine/3sjx) | X-ray structure of human glutamate carboxypeptidase II (the E424A inactive mutant) in complex with N-acetyl-aspartyl-methionine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Plechanovova, A, Byun, Y, Alquicer, G, Skultetyova, L, Mlcochova, P, Nemcova, A, Kim, H, Navratil, M, Mease, R, Lubkowski, J, Pomper, M, Konvalinka, J, Rulisek, L, Barinka, C. | Deposit date: | 2011-06-22 | Release date: | 2011-10-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity. J.Med.Chem., 54, 2011
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3SJE
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![BU of 3sje by Molmil](/molmil-images/mine/3sje) | X-ray structure of human glutamate carboxypeptidase II (the E424A inactive mutant) in complex with N-acetyl-aspartyl-aminononanoic acid | Descriptor: | (2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Plechanovova, A, Byun, Y, Alquicer, G, Skultetyova, L, Mlcochova, P, Nemcova, A, Kim, H, Navratil, M, Mease, R, Lubkowski, J, Pomper, M, Konvalinka, J, Rulisek, L, Barinka, C. | Deposit date: | 2011-06-21 | Release date: | 2011-10-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity. J.Med.Chem., 54, 2011
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7SEU
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![BU of 7seu by Molmil](/molmil-images/mine/7seu) | Crystal structure of E coli contaminant protein YncE co-purified with a plant protein | Descriptor: | PQQ-dependent catabolism-associated beta-propeller protein | Authors: | Chai, L, Zhu, P, Chai, J, Pang, C, Andi, B, McsWeeney, S, Shanklin, J, Liu, Q. | Deposit date: | 2021-10-01 | Release date: | 2022-04-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | AlphaFold Protein Structure Database for Sequence-Independent Molecular Replacement Crystals, 11, 2021
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7QIG
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![BU of 7qig by Molmil](/molmil-images/mine/7qig) | Infectious mouse-adapted RML scrapie prion fibril purified from terminally-infected mouse brains | Descriptor: | Major prion protein | Authors: | Manka, S.W, Zhang, W, Wenborn, A, Betts, J, Joiner, S, Saibil, H.R, Collinge, J, Wadsworth, J.D.F. | Deposit date: | 2021-12-14 | Release date: | 2022-07-27 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | 2.7 angstrom cryo-EM structure of ex vivo RML prion fibrils. Nat Commun, 13, 2022
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1WAK
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![BU of 1wak by Molmil](/molmil-images/mine/1wak) | X-ray structure of SRPK1 | Descriptor: | 1,2-ETHANEDIOL, SERINE/THREONINE-PROTEIN KINASE SPRK1 | Authors: | Ngo, J.C, Gullingsrud, J, Chakrabarti, S, Nolen, B, Aubol, B.E, Fu, X.D, Adams, J.A, Mccammon, J.A, Ghosh, G. | Deposit date: | 2004-10-26 | Release date: | 2006-07-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Sr Protein Kinase 1 is Resilient to Inactivation. Structure, 15, 2007
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7SEV
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![BU of 7sev by Molmil](/molmil-images/mine/7sev) | Crystal structure of E coli contaminant protein YadF co-purified with a plant protein | Descriptor: | Carbonic anhydrase 2, POTASSIUM ION, ZINC ION | Authors: | Chai, L, Zhu, P, Chai, J, Pang, C, Andi, B, McsWeeney, S, Shanklin, J, Liu, Q. | Deposit date: | 2021-10-01 | Release date: | 2021-11-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | AlphaFold Protein Structure Database for Sequence-Independent Molecular Replacement Crystals, 11, 2021
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1UOT
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![BU of 1uot by Molmil](/molmil-images/mine/1uot) | HUMAN CD55 DOMAINS 3 & 4 | Descriptor: | COMPLEMENT DECAY-ACCELERATING FACTOR | Authors: | Williams, P, Chaudhry, Y, Goodfellow, I.G, Billington, J, Spiller, B, Evans, D.J, Lea, S.M. | Deposit date: | 2003-09-23 | Release date: | 2003-09-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Mapping Cd55 Function. The Structure of Two Pathogen-Binding Domains at 1.7 A J.Biol.Chem., 278, 2003
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4LL3
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![BU of 4ll3 by Molmil](/molmil-images/mine/4ll3) | Structure of wild-type HIV protease in complex with darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Grantz Saskova, K, Rezacova, P, Brynda, J, Kozisek, M, Konvalinka, J. | Deposit date: | 2013-07-09 | Release date: | 2014-04-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Thermodynamic and structural analysis of HIV protease resistance to darunavir - analysis of heavily mutated patient-derived HIV-1 proteases. Febs J., 281, 2014
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7T63
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![BU of 7t63 by Molmil](/molmil-images/mine/7t63) | |
3TTP
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![BU of 3ttp by Molmil](/molmil-images/mine/3ttp) | Structure of multiresistant HIV-1 protease in complex with darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Saskova, K.G, Brynda, J, Kozisek, M, Konvalinka, J, Rezacova, P. | Deposit date: | 2011-09-15 | Release date: | 2012-09-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Thermodynamic and structural analysis of HIV protease resistance to darunavir - analysis of heavily mutated patient-derived HIV-1 proteases. Febs J., 281, 2014
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2Z54
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![BU of 2z54 by Molmil](/molmil-images/mine/2z54) | The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir | Descriptor: | BETA-MERCAPTOETHANOL, HIV-1 Protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE | Authors: | Brynda, J, Klara, S, Kozisek, M, Lepsik, M, Machala, L, Konvalinka, J. | Deposit date: | 2007-06-28 | Release date: | 2008-07-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Enzymatic and structural analysis of the I47A mutation contributing to the reduced susceptibility to HIV protease inhibitor lopinavir. Protein Sci., 17, 2008
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3IXJ
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![BU of 3ixj by Molmil](/molmil-images/mine/3ixj) | Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor | Descriptor: | Beta-secretase 1, N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANESULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE, SULFATE ION | Authors: | Borkakoti, N, Lindberg, J, Nystrom, S. | Deposit date: | 2009-09-04 | Release date: | 2010-03-02 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design and Synthesis of Potent and Selective BACE-1 Inhibitors. J.Med.Chem., 53, 2010
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