4HRM
 
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2NNT
 | | General structural motifs of amyloid protofilaments | | Descriptor: | Transcription elongation regulator 1 | | Authors: | Ferguson, N, Becker, J, Tidow, H, Tremmel, S, Sharpe, T.D, Krause, G, Flinders, J, Petrovich, M, Berriman, J, Oschkinat, H, Fersht, A.R. | | Deposit date: | 2006-10-24 | | Release date: | 2006-11-14 | | Last modified: | 2023-12-27 | | Method: | SOLID-STATE NMR | | Cite: | General structural motifs of amyloid protofilaments.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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2C64
 | | MAO inhibition by rasagiline analogues | | Descriptor: | (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM, AMINE OXIDASE (FLAVIN-CONTAINING) B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Binda, C, Hubalek, F, Li, M, Herzig, Y, Sterling, J, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2005-11-07 | | Release date: | 2006-01-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Binding of Rasagiline-Related Inhibitors to Human Monoamine Oxidases: A Kinetic and Crystallographic Analysis.
J.Med.Chem., 48, 2005
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4L1D
 | | Voltage-gated sodium channel beta3 subunit Ig domain | | Descriptor: | Sodium channel subunit beta-3 | | Authors: | Namadurai, S, Weimhofer, M, Rajappa, R, Stott, K, Klingauf, J, Chirgadze, D.Y, Jackson, A.P. | | Deposit date: | 2013-06-03 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure and Molecular Imaging of the Nav Channel beta 3 Subunit Indicates a Trimeric Assembly.
J.Biol.Chem., 289, 2014
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2PYN
 | | HIV-1 PR mutant in complex with nelfinavir | | Descriptor: | 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, PROTEASE RETROPEPSIN | | Authors: | Rezacova, P, Kozisek, M, Saskova, K, Brynda, J, Konvalinka, J. | | Deposit date: | 2007-05-16 | | Release date: | 2008-02-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Molecular analysis of the HIV-1 resistance development: enzymatic activities, crystal structures, and thermodynamics of nelfinavir-resistant HIV protease mutants
J.Mol.Biol., 374, 2007
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7JYC
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir | | Descriptor: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | 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: | 2020-08-30 | | Release date: | 2020-09-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.79 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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2CNC
 | | Family 10 xylanase | | Descriptor: | CHLORIDE ION, ENDOXYLANASE, MAGNESIUM ION, ... | | Authors: | Xie, H, Flint, J, Vardakou, M, Lakey, J.H, Lewis, R.J, Gilbert, H.J, Dumon, C. | | Deposit date: | 2006-05-19 | | Release date: | 2006-06-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Probing the Structural Basis for the Difference in Thermostability Displayed by Family 10 Xylanases.
J.Mol.Biol., 360, 2006
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4ACU
 | | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 14 | | Descriptor: | (8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)-8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE, ACETATE ION, BETA-SECRETASE 1 | | Authors: | Swahn, B, Holenz, J, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Plobeck, N, Rotticci, D, Sehgelmeble, F, Sundstrom, M, von Berg, S, Falting, J, Georgievska, B, Gustavsson, S, Neelissen, J, Ek, M, Olsson, L.L, Berg, S. | | Deposit date: | 2011-12-19 | | Release date: | 2012-02-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy.
Bioorg. Med. Chem. Lett., 22, 2012
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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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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: | 2024-10-09 | | 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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2QHC
 | | The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir | | Descriptor: | BETA-MERCAPTOETHANOL, 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, PROTEASE RETROPEPSIN | | Authors: | Brynda, J, Saskova, K.G, Kozisek, M, Lepsik, M, Machala, L, Konvalinka, J. | | Deposit date: | 2007-07-02 | | Release date: | 2008-07-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.802 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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7K40
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Boceprevir at 1.35 A Resolution | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, boceprevir (bound form) | | Authors: | Kumaran, D, Andi, B, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | | Deposit date: | 2020-09-14 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.35 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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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: | 2024-10-09 | | 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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4A1T
 | | Co-Complex of the of NS3-4A protease with the inhibitory peptide CP5- 46-A (in-House data) | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BICARBONATE ION, CHLORIDE ION, ... | | Authors: | Schmelz, S, Kuegler, J, Collins, J, Heinz, D.W. | | Deposit date: | 2011-09-19 | | Release date: | 2012-09-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | High Affinity Peptide Inhibitors of the Hepatitis C Virus Ns3-4A Protease Refractory to Common Resistant Mutants.
J.Biol.Chem., 287, 2012
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2Q63
 | | HIV-1 PR mutant in complex with nelfinavir | | Descriptor: | 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, PROTEASE RETROPEPSIN | | Authors: | Rezacova, P, Kozisek, M, Saskova, K, Brynda, J, Konvalinka, J. | | Deposit date: | 2007-06-04 | | Release date: | 2008-02-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Molecular analysis of the HIV-1 resistance development: enzymatic activities, crystal structures, and thermodynamics of nelfinavir-resistant HIV protease mutants
J.Mol.Biol., 374, 2007
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2PYM
 | | HIV-1 PR mutant in complex with nelfinavir | | Descriptor: | 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, PROTEASE RETROPEPSIN | | Authors: | Rezacova, P, Kozisek, M, Saskova, K, Brynda, J, Konvalinka, J. | | Deposit date: | 2007-05-16 | | Release date: | 2008-02-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular analysis of the HIV-1 resistance development: enzymatic activities, crystal structures, and thermodynamics of nelfinavir-resistant HIV protease mutants
J.Mol.Biol., 374, 2007
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2Q64
 | | HIV-1 PR mutant in complex with nelfinavir | | Descriptor: | 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, PROTEASE RETROPEPSIN | | Authors: | Rezacova, P, Kozisek, M, Saskova, K, Brynda, J, Konvalinka, J. | | Deposit date: | 2007-06-04 | | Release date: | 2008-02-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular analysis of the HIV-1 resistance development: enzymatic activities, crystal structures, and thermodynamics of nelfinavir-resistant HIV protease mutants
J.Mol.Biol., 374, 2007
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4A1V
 | | Co-Complex structure of NS3-4A protease with the optimized inhibitory peptide CP5-46A-4D5E | | Descriptor: | CHLORIDE ION, CP5-46A-4D5E, NON-STRUCTURAL PROTEIN 4A, ... | | Authors: | Schmelz, S, Kuegler, J, Collins, J, Heinz, D.W. | | Deposit date: | 2011-09-20 | | Release date: | 2012-09-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | High Affinity Peptide Inhibitors of the Hepatitis C Virus Ns3-4A Protease Refractory to Common Resistant Mutants.
J.Biol.Chem., 287, 2012
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4A1X
 | | Co-Complex structure of NS3-4A protease with the inhibitory peptide CP5-46-A (Synchrotron data) | | Descriptor: | CHLORIDE ION, CP5-46-A PEPTIDE, NONSTRUCTURAL PROTEIN 4A, ... | | Authors: | Schmelz, S, Kuegler, J, Collins, J, Heinz, D. | | Deposit date: | 2011-09-20 | | Release date: | 2012-09-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High Affinity Peptide Inhibitors of the Hepatitis C Virus Ns3-4A Protease Refractory to Common Resistant Mutants.
J.Biol.Chem., 287, 2012
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2QAK
 | | HIV-1 PR mutant in complex with nelfinavir | | Descriptor: | 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, PROTEASE RETROPEPSIN | | Authors: | Rezacova, P, Kozisek, M, Saskova, K, Brynda, J, Konvalinka, J. | | Deposit date: | 2007-06-16 | | Release date: | 2008-07-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Evolutionary pathway of HIV resistance analyzed on molecular level: Enzymatic activities, 3-D structures and thermodynamics of HIV proteases resistant to nelfinavir
To be Published
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4ACX
 | | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 23 | | Descriptor: | (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE, ACETATE ION, BETA-SECRETASE 1 | | Authors: | Swahn, B, Holenz, J, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Plobeck, N, Rotticci, D, Sehgelmeble, F, Sundstrom, M, von Berg, S, Falting, J, Georgievska, B, Gustavsson, S, Neelissen, J, Ek, M, Olsson, L.L, Berg, S. | | Deposit date: | 2011-12-20 | | Release date: | 2012-02-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy.
Bioorg. Med. Chem. Lett., 22, 2012
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4B1E
 | | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | | Descriptor: | (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1H-imidazol-4-amine, BETA-SECRETASE 1 | | Authors: | Rahm, F, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, von Berg, S, von Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Gravenfors, Y. | | Deposit date: | 2012-07-10 | | Release date: | 2012-10-10 | | Last modified: | 2018-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain.
J. Med. Chem., 55, 2012
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4FPR
 | | Structure of a fungal protein | | Descriptor: | Avirulence Effector AvrLm4-7 | | Authors: | Blondeau, K, Blaise, F, Graille, M, Linglin, J, Ollivier, B, Labarde, A, Doizy, A, Daverdin, G, Balesdent, M.H, Rouxel, T, van Tilbeurgh, H, Fudal, I. | | Deposit date: | 2012-06-22 | | Release date: | 2013-12-11 | | Last modified: | 2022-08-03 | | Method: | X-RAY DIFFRACTION (2.402 Å) | | Cite: | Crystal structure of the effector AvrLm4-7 of Leptosphaeria maculans reveals insights into its translocation into plant cells and recognition by resistance proteins.
Plant J., 83, 2015
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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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2CIJ
 | | membrane-bound glutamate carboxypeptidase II (GCPII) with bound 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: | Barinka, C, Plechanovova, A, Rulisek, L, Mlcochova, P, Majer, P, Slusher, B.S, Hilgenfeld, R, Mesters, J.R, Konvalinka, J. | | Deposit date: | 2006-03-21 | | Release date: | 2007-03-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Glutamate Carboxypeptidase II
Handbook of Metalloproteins, 4, 2011
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