5NXP
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![BU of 5nxp by Molmil](/molmil-images/mine/5nxp) | Carbonic Anhydrase II Inhibitor RA7 | Descriptor: | 2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | Deposit date: | 2017-05-10 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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5NXW
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![BU of 5nxw by Molmil](/molmil-images/mine/5nxw) | Carbonic Anhydrase II Inhibitor RA9 | Descriptor: | 2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | Deposit date: | 2017-05-11 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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8AAE
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![BU of 8aae by Molmil](/molmil-images/mine/8aae) | CAII in complex with para-carboran-propylsulfonamid | Descriptor: | Carbonic anhydrase 2, Para-Carborane propyl-sulfonamide, ZINC ION | Authors: | Brynda, J, Rezacova, P. | Deposit date: | 2022-07-01 | Release date: | 2023-05-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | B-H⋯ pi and C-H⋯ pi interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides. Phys Chem Chem Phys, 25, 2023
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8AA6
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![BU of 8aa6 by Molmil](/molmil-images/mine/8aa6) | CAII in complex with meta-carboran-propylsulfonamid | Descriptor: | Carbonic anhydrase 2, ZINC ION, meta-carboran-propylsulfonamid | Authors: | Brynda, J, Rezacova, P, Kugler, M. | Deposit date: | 2022-06-30 | Release date: | 2023-05-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | B-H⋯ pi and C-H⋯ pi interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides. Phys Chem Chem Phys, 25, 2023
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6YA5
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![BU of 6ya5 by Molmil](/molmil-images/mine/6ya5) | 2009 H1N1 PA Endonuclease in complex with LU2 | Descriptor: | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Radilova, K, Brynda, J. | Deposit date: | 2020-03-11 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Unraveling the anti-influenza effect of flavonoids: Experimental validation of luteolin and its congeners as potent influenza endonuclease inhibitors. Eur.J.Med.Chem., 208, 2020
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3I8W
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![BU of 3i8w by Molmil](/molmil-images/mine/3i8w) | |
3S3R
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![BU of 3s3r by Molmil](/molmil-images/mine/3s3r) | Structure of cathepsin B1 from Schistosoma mansoni in complex with K11777 inhibitor | Descriptor: | Cathepsin B-like peptidase (C01 family), Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide | Authors: | Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M. | Deposit date: | 2011-05-18 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Structural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoni. J.Biol.Chem., 286, 2011
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8AB5
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![BU of 8ab5 by Molmil](/molmil-images/mine/8ab5) | Structure of E. coli GlpG in complex with peptide derived inhibitor Ac-VRHA-conh-[4-(4-butyl)-phenoxy-1-phenyl-2-butyl] | Descriptor: | Ac-VRHA-conh-[4-(4-butyl)-phenoxy-1-phenyl-2-butyl], Rhomboid protease GlpG | Authors: | Skerlova, J, Polovinkin, V, Bach, K, Borshchevskiy, V, Strisovsky, K. | Deposit date: | 2022-07-04 | Release date: | 2023-10-25 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Extensive targeting of chemical space at the prime side of ketoamide inhibitors of rhomboid proteases by branched substituents empowers their selectivity and potency. Eur.J.Med.Chem., 275, 2024
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3QSD
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![BU of 3qsd by Molmil](/molmil-images/mine/3qsd) | Structure of cathepsin B1 from Schistosoma mansoni in complex with CA074 inhibitor | Descriptor: | ACETATE ION, Cathepsin B-like peptidase (C01 family), DI(HYDROXYETHYL)ETHER, ... | Authors: | Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M. | Deposit date: | 2011-02-21 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoni. J.Biol.Chem., 286, 2011
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3S3Q
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![BU of 3s3q by Molmil](/molmil-images/mine/3s3q) | Structure of cathepsin B1 from Schistosoma mansoni in complex with K11017 inhibitor | Descriptor: | ACETATE ION, Cathepsin B-like peptidase (C01 family), N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide | Authors: | Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M. | Deposit date: | 2011-05-18 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoni. J.Biol.Chem., 286, 2011
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7QBN
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![BU of 7qbn by Molmil](/molmil-images/mine/7qbn) | Structure of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Benysek, J, Busa, M, Mares, M. | Deposit date: | 2021-11-19 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes. J Enzyme Inhib Med Chem, 37, 2022
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7QBL
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7QBM
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![BU of 7qbm by Molmil](/molmil-images/mine/7qbm) | Structure of the activation intermediate of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602 | Descriptor: | ACETATE ION, Cathepsin K, MAGNESIUM ION, ... | Authors: | Benysek, J, Busa, M, Mares, M. | Deposit date: | 2021-11-19 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes. J Enzyme Inhib Med Chem, 37, 2022
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7QBO
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![BU of 7qbo by Molmil](/molmil-images/mine/7qbo) | Structure of the activation intermediate of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Benysek, J, Busa, M, Mares, M. | Deposit date: | 2021-11-19 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes. J Enzyme Inhib Med Chem, 37, 2022
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6QBG
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![BU of 6qbg by Molmil](/molmil-images/mine/6qbg) | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 14 | Descriptor: | (3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | Deposit date: | 2018-12-21 | Release date: | 2020-01-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis. J.Med.Chem., 63, 2020
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6QBH
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![BU of 6qbh by Molmil](/molmil-images/mine/6qbh) | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 33 | Descriptor: | (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | Deposit date: | 2018-12-21 | Release date: | 2020-01-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis. J.Med.Chem., 63, 2020
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6QCB
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![BU of 6qcb by Molmil](/molmil-images/mine/6qcb) | Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9 | Descriptor: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cathepsin D, ... | Authors: | Brynda, J, Houstecka, R, Majer, P, Mares, M. | Deposit date: | 2018-12-27 | Release date: | 2020-01-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Biomimetic Macrocyclic Inhibitors of Human Cathepsin D: Structure-Activity Relationship and Binding Mode Analysis. J.Med.Chem., 63, 2020
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6YEM
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![BU of 6yem by Molmil](/molmil-images/mine/6yem) | H1N1 2009 PA Endonuclease in complex with Quambalarine B | Descriptor: | 3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Radilova, K, Brynda, J. | Deposit date: | 2020-03-25 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Unraveling the anti-influenza effect of flavonoids: Experimental validation of luteolin and its congeners as potent influenza endonuclease inhibitors. Eur.J.Med.Chem., 208, 2020
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7AS0
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![BU of 7as0 by Molmil](/molmil-images/mine/7as0) | Influenza A PB2 in complex with VX-787 | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, BROMIDE ION, Polymerase basic protein 2 | Authors: | Radilova, K, Brynda, J. | Deposit date: | 2020-10-26 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase. Molecules, 26, 2021
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7AS1
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![BU of 7as1 by Molmil](/molmil-images/mine/7as1) | Influenza A PB2 (F404Y mutation) in complex with VX-787 | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, CHLORIDE ION, Polymerase basic protein 2 | Authors: | Radilova, K, Brynda, J. | Deposit date: | 2020-10-26 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase. Molecules, 26, 2021
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7AS2
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![BU of 7as2 by Molmil](/molmil-images/mine/7as2) | Influenza A PB2 (M431 mutation) in complex with VX-787 | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, Polymerase basic protein 2 | Authors: | Radilova, K, Brynda, J. | Deposit date: | 2020-10-26 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase. Molecules, 26, 2021
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7AS3
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![BU of 7as3 by Molmil](/molmil-images/mine/7as3) | Influenza A PB2 (H357N mutation) in complex with VX-787 | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, Polymerase basic protein 2 | Authors: | Radilova, K, Brynda, J. | Deposit date: | 2020-10-26 | Release date: | 2021-02-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase. Molecules, 26, 2021
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4O1G
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![BU of 4o1g by Molmil](/molmil-images/mine/4o1g) | MTB adenosine kinase in complex with gamma-Thio-ATP | Descriptor: | Adenosine kinase, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, SODIUM ION | Authors: | Dostal, J, Brynda, J, Hocek, M, Pichova, I. | Deposit date: | 2013-12-15 | Release date: | 2014-11-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides J.Med.Chem., 57, 2014
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4O1L
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![BU of 4o1l by Molmil](/molmil-images/mine/4o1l) | Human Adenosine Kinase in complex with inhibitor | Descriptor: | 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Adenosine kinase, MAGNESIUM ION | Authors: | Brynda, J, Dostal, J, Pichova, I, Hodcek, M. | Deposit date: | 2013-12-16 | Release date: | 2014-11-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides J.Med.Chem., 57, 2014
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4PVV
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![BU of 4pvv by Molmil](/molmil-images/mine/4pvv) | Micobacterial Adenosine Kinase in complex with inhibitor | Descriptor: | 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Adenosine kinase | Authors: | Pichova, I, Hocek, M, Dostal, J, Rezacova, P. | Deposit date: | 2014-03-18 | Release date: | 2014-11-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides J.Med.Chem., 57, 2014
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