6RIJ
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![BU of 6rij by Molmil](/molmil-images/mine/6rij) | |
2PYN
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![BU of 2pyn by Molmil](/molmil-images/mine/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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2PYM
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![BU of 2pym by Molmil](/molmil-images/mine/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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2Q63
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![BU of 2q63 by Molmil](/molmil-images/mine/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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2Q64
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![BU of 2q64 by Molmil](/molmil-images/mine/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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2QAK
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![BU of 2qak by Molmil](/molmil-images/mine/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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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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6F9O
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![BU of 6f9o by Molmil](/molmil-images/mine/6f9o) | Crystal structure of cold-adapted haloalkane dehalogenase DpcA from Psychrobacter cryohalolentis K5 | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Haloalkane dehalogenase, ... | Authors: | Tratsiak, K, Prudnikova, T, Drienovska, I, Damborsky, J, Brynda, J, Pachl, P, Kuty, M, Chaloupkova, R, Kuta Smatanova, I, Rezacova, P. | Deposit date: | 2017-12-15 | Release date: | 2019-02-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Crystal structure of the cold-adapted haloalkane dehalogenase DpcA from Psychrobacter cryohalolentis K5. Acta Crystallogr.,Sect.F, 75, 2019
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4ZV5
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![BU of 4zv5 by Molmil](/molmil-images/mine/4zv5) | Crystal structure of N-myristoylated mouse mammary tumor virus matrix protein | Descriptor: | MYRISTIC ACID, Matrix protein p10 | Authors: | Zabransky, A, Dolezal, M, Dostal, J, Vanek, O, Hadravova, R, Stokrova, J, Brynda, J, Pichova, I. | Deposit date: | 2015-05-18 | Release date: | 2016-01-27 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Myristoylation drives dimerization of matrix protein from mouse mammary tumor virus. Retrovirology, 13, 2016
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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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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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7ZPY
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![BU of 7zpy by Molmil](/molmil-images/mine/7zpy) | |
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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6TRJ
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![BU of 6trj by Molmil](/molmil-images/mine/6trj) | LEDGF/p75 IBD dimer | Descriptor: | PC4 and SFRS1-interacting protein | Authors: | Kugler, M, Brynda, J. | Deposit date: | 2019-12-19 | Release date: | 2020-09-09 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Fine-tuning of the LEDGF/p75 interaction network by dimerization Structure
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4Y9W
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![BU of 4y9w by Molmil](/molmil-images/mine/4y9w) | Aspartic Proteinase Sapp2 Secreted from Candida Parapsilosis at 0.82 A Resolution. | Descriptor: | Aspartic acid endopeptidase Sapp2, PEPTIDE | Authors: | Dostal, J, Brynda, J, Hruskova-Heidingsfeldova, O, Rezacova, P, Mareckova, L, Pichova, I. | Deposit date: | 2015-02-17 | Release date: | 2016-11-30 | Last modified: | 2019-09-04 | Method: | X-RAY DIFFRACTION (0.83 Å) | Cite: | Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis. Acta Crystallogr.,Sect.D, 71, 2015
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4YBF
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![BU of 4ybf by Molmil](/molmil-images/mine/4ybf) | Aspartic Proteinase Sapp2 Secreted from Candida Parapsilosis at 1.25 A Resolution | Descriptor: | Candidapepsin-2, DI(HYDROXYETHYL)ETHER | Authors: | Dostal, J, Hruskova-Heidingsfeldova, O, Rezacova, P, Brynda, J, Mareckova, L, Pichova, I. | Deposit date: | 2015-02-18 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis. Acta Crystallogr.,Sect.D, 71, 2015
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8BBS
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![BU of 8bbs by Molmil](/molmil-images/mine/8bbs) | Structure of AKR1C3 in complex with a bile acid fused tetrazole inhibitor | Descriptor: | (4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Petri, E.T, Skerlova, J, Marinovic, M, Brynda, J, Kugler, M, Skoric, D, Bekic, S, Celic, A.S, Rezacova, P. | Deposit date: | 2022-10-14 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | X-ray structure of human aldo-keto reductase 1C3 in complex with a bile acid fused tetrazole inhibitor: experimental validation, molecular docking and structural analysis. Rsc Med Chem, 14, 2023
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4YQE
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![BU of 4yqe by Molmil](/molmil-images/mine/4yqe) | Crystal structure of E. coli WrbA in complex with benzoquinone | Descriptor: | 1,4-benzoquinone, FLAVIN MONONUCLEOTIDE, NAD(P)H dehydrogenase (quinone) | Authors: | Degtjarik, O, Brynda, J, Ettrichova, O, Carey, J, Kuta Smatanova, I, Ettrich, R. | Deposit date: | 2015-03-13 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Quantum Calculations Indicate Effective Electron Transfer between FMN and Benzoquinone in a New Crystal Structure of Escherichia coli WrbA. J.Phys.Chem.B, 120, 2016
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4Q78
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![BU of 4q78 by Molmil](/molmil-images/mine/4q78) | Structure-assisted design of carborane-based inhibitors of carbonic anhydrase | Descriptor: | 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Mader, P, Brynda, J, Rezacova, P. | Deposit date: | 2014-04-24 | Release date: | 2015-03-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations. Biomed Res Int, 2014, 2014
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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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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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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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6YLN
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![BU of 6yln by Molmil](/molmil-images/mine/6yln) | mTurquoise2 SG P212121 - Directional optical properties of fluorescent proteins | Descriptor: | EGFP, POTASSIUM ION | Authors: | Myskova, J, Rybakova, O, Brynda, J, Lazar, J. | Deposit date: | 2020-04-07 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Directionality of light absorption and emission in representative fluorescent proteins. Proc.Natl.Acad.Sci.USA, 117, 2020
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6YLO
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![BU of 6ylo by Molmil](/molmil-images/mine/6ylo) | mTurquoise2 - Directionality of Optical Properties of Fluorescent Proteins | Descriptor: | POTASSIUM ION, TETRAETHYLENE GLYCOL, mTurquoise2_C2221 | Authors: | Myskova, J, Rybakova, O, Brynda, J, Lazar, J. | Deposit date: | 2020-04-07 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Directionality of light absorption and emission in representative fluorescent proteins. Proc.Natl.Acad.Sci.USA, 117, 2020
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6S26
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![BU of 6s26 by Molmil](/molmil-images/mine/6s26) | Crystal structure of human wild type STING in complex with 2'-3'-cyclic-GMP-7-deaza-AMP | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one, Stimulator of interferon protein | Authors: | Boura, E, Smola, M, Brynda, J. | Deposit date: | 2019-06-20 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Enzymatic Preparation of 2'-5',3'-5'-Cyclic Dinucleotides, Their Binding Properties to Stimulator of Interferon Genes Adaptor Protein, and Structure/Activity Correlations. J.Med.Chem., 62, 2019
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