4E46
 
 | | Structure of Rhodococcus rhodochrous haloalkane dehalogenase DhaA in complex with 2-propanol | | Descriptor: | ACETATE ION, CHLORIDE ION, Haloalkane dehalogenase, ... | | Authors: | Stsiapanava, A, Chaloupkova, R, Damborsky, J, Kuta Smatanova, I. | | Deposit date: | 2012-03-12 | | Release date: | 2013-03-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Expansion of access tunnels and active-site cavities influence activity of haloalkane dehalogenases in organic cosolvents.
Chembiochem, 14, 2013
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2W72
 | | DEOXYGENATED STRUCTURE OF A DISTAL SITE HEMOGLOBIN MUTANT PLUS XE | | Descriptor: | HUMAN HEMOGLOBIN A, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Miele, A.E, Draghi, F, Sciara, G, Johnson, K.A, Renzi, F, Vallone, B, Brunori, M, Savino, C. | | Deposit date: | 2008-12-19 | | Release date: | 2009-04-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Pattern of Cavities in Globins: The Case of Human Hemoglobin.
Biopolymers, 91, 2009
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2W6V
 | | Structure of Human deoxy Hemoglobin A in complex with Xenon | | Descriptor: | GLYCEROL, HEMOGLOBIN SUBUNIT ALPHA, HEMOGLOBIN SUBUNIT BETA, ... | | Authors: | Miele, A.E, Draghi, F, Sciara, G, Johnson, K.A, Renzi, F, Vallone, B, Brunori, M, Savino, C. | | Deposit date: | 2008-12-19 | | Release date: | 2009-04-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Pattern of Cavities in Globins: The Case of Human Hemoglobin.
Biopolymers, 91, 2009
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7TJC
 | | VHH Chl-B2 in complex with Chloramphenicol | | Descriptor: | CHLORAMPHENICOL, GLYCEROL, VHH-Chl-B2 | | Authors: | Nordeen, S.A, Schwartz, T.U. | | Deposit date: | 2022-01-16 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure and specificity of an anti-chloramphenicol single domain antibody for detection of amphenicol residues.
Protein Sci., 31, 2022
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2AS1
 | | cytochrome c peroxidase in complex with thiopheneamidine | | Descriptor: | Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-08-22 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUT
 | | Cytochrome c peroxidase (CCP) in complex with 2-amino-4-picoline | | Descriptor: | 4-METHYLPYRIDIN-2-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUN
 | | Cytochrome c peroxidase (CCP) in complex with 2,4-diaminopyrimidine | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PYRIMIDINE-2,4-DIAMINE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUP
 | | Cytochrome c peroxidase (CCP) in complex with 2-amino-5-picoline | | Descriptor: | 5-METHYLPYRIDIN-2-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUU
 | | Cytochrome c peroxidase (CCP) in complex with 1H-imidazol-2-ylmethanol | | Descriptor: | 1H-IMIDAZOL-2-YLMETHANOL, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUQ
 | | Cytochrome c peroxydase (CCP) in complex with 3-thienylmethylamine | | Descriptor: | 1-THIEN-3-YLMETHANAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUR
 | | Cytochrome c peroxidase (CCP) in complex with 4-pyridylcarbinol | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PYRIDIN-4-YLMETHANOL, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUO
 | | Cytochrome c peroxidase (CCP) in complex with 1-methyl-1-lambda-5-pyridin-3-yl-amine | | Descriptor: | 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUS
 | | Cytochrome c peroxidase (CCP) in complex with benzylamine | | Descriptor: | BENZYLAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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7S6Z
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S70
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI34 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(butylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S6Y
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI32 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S71
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI35 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S6W
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI29 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S74
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7S73
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37 | | Descriptor: | (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name), 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S75
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI42 | | Descriptor: | (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(3-methylbutanoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S6X
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI30 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S72
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI36 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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8ENJ
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1XEP
 | | Catechol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | BETA-MERCAPTOETHANOL, CATECHOL, Lysozyme, ... | | Authors: | Graves, A.P, Brenk, R, Shoichet, B.K. | | Deposit date: | 2004-09-10 | | Release date: | 2005-05-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Decoys for docking.
J.Med.Chem., 48, 2005
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