6S03
 
 | | Carbonic Anhydrase CAIX mimic in complex with inhibitor I39LT379 | | Descriptor: | 4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Kugler, M, Brynda, J, Rezacova, P. | | Deposit date: | 2019-06-13 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Identification of Novel Carbonic Anhydrase IX Inhibitors Using High-Throughput Screening of Pooled Compound Libraries by DNA-Linked Inhibitor Antibody Assay (DIANA).
SLAS Discov, 25, 2020
|
|
1JP5
 | | Crystal structure of the single-chain Fv fragment 1696 in complex with the epitope peptide corresponding to N-terminus of HIV-1 protease | | Descriptor: | epitope peptide corresponding to N-terminus of HIV-1 protease, single-chain Fv fragment 1696 | | Authors: | Rezacova, P, Lescar, J, Brynda, J, Fabry, M, Horejsi, M, Sedlacek, J, Bentley, G.A. | | Deposit date: | 2001-08-01 | | Release date: | 2001-10-12 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of HIV-1 and HIV-2 protease inhibition by a monoclonal antibody.
Structure, 9, 2001
|
|
6RIJ
 | |
4I07
 | | Structure of mature form of cathepsin B1 from Schistosoma mansoni | | Descriptor: | ACETATE ION, CHLORIDE ION, Cathepsin B-like peptidase (C01 family) | | Authors: | Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M. | | Deposit date: | 2012-11-16 | | Release date: | 2014-02-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Activation route of the Schistosoma mansoni cathepsin B1 drug target: structural map with a glycosaminoglycan switch
Structure, 22, 2014
|
|
3L2C
 | | Crystal Structure of the DNA Binding Domain of FOXO4 Bound to DNA | | Descriptor: | FOXO consensus binding sequence, minus strand, plus strand, ... | | Authors: | Boura, E, Silhan, J, Sulc, M, Brynda, J, Obsilova, V, Obsil, T. | | Deposit date: | 2009-12-15 | | Release date: | 2009-12-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.868 Å) | | Cite: | Structure of the human FOXO4-DBD-DNA complex at 1.9 A resolution reveals new details of FOXO binding to the DNA
Acta Crystallogr.,Sect.D, 66, 2010
|
|
4I05
 | | Structure of intermediate processing form of cathepsin B1 from Schistosoma mansoni | | Descriptor: | Cathepsin B-like peptidase (C01 family), SODIUM ION | | Authors: | Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M. | | Deposit date: | 2012-11-16 | | Release date: | 2014-02-05 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Activation route of the Schistosoma mansoni cathepsin B1 drug target: structural map with a glycosaminoglycan switch
Structure, 22, 2014
|
|
4I04
 | | Structure of zymogen of cathepsin B1 from Schistosoma mansoni | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin B-like peptidase (C01 family) | | Authors: | Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M. | | Deposit date: | 2012-11-16 | | Release date: | 2014-02-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Activation route of the Schistosoma mansoni cathepsin B1 drug target: structural map with a glycosaminoglycan switch
Structure, 22, 2014
|
|
7OYK
 | | DNA-binding domain of CggR in complex with the DNA operator | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Central glycolytic genes regulator, ... | | Authors: | Novakova, M, Rezacova, P, Skerlova, J, Brynda, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-11-10 | | Last modified: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Structural insight into DNA recognition by bacterial transcriptional regulators of the SorC/DeoR family.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
8A2K
 | | human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-[(2-naphthyloxy)methyl]phenyl)-AMP | | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-[4-(naphthalen-1-yloxymethyl)phenyl]pyrrolo[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]-3~{H}-purin-6-one, Stimulator of interferon genes protein | | Authors: | Vavrina, Z, Brynda, J, Rezacova, P. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Design, Synthesis, and Biochemical and Biological Evaluation of Novel 7-Deazapurine Cyclic Dinucleotide Analogues as STING Receptor Agonists.
J.Med.Chem., 65, 2022
|
|
8A2H
 | | human STING in complex with 2',3'-cyclic-GMP-7-deazaphenyl-AMP | | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanyl-5-phenyl-pyrrolo[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 genes protein | | Authors: | Smola, M, Vavrina, Z, Boura, E, Brynda, J. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Design, Synthesis, and Biochemical and Biological Evaluation of Novel 7-Deazapurine Cyclic Dinucleotide Analogues as STING Receptor Agonists.
J.Med.Chem., 65, 2022
|
|
8A2J
 | | human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-biphenylyl)-AMP | | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[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 genes protein | | Authors: | Vavrina, Z, Brynda, J, Rezacova, P. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Design, Synthesis, and Biochemical and Biological Evaluation of Novel 7-Deazapurine Cyclic Dinucleotide Analogues as STING Receptor Agonists.
J.Med.Chem., 65, 2022
|
|
8A2I
 | | human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-(2-naphthyl)phenyl)-AMP | | Descriptor: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[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]-3~{H}-purin-6-one, Stimulator of interferon genes protein | | Authors: | Vavrina, Z, Brynda, J, Rezacova, P. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Design, Synthesis, and Biochemical and Biological Evaluation of Novel 7-Deazapurine Cyclic Dinucleotide Analogues as STING Receptor Agonists.
J.Med.Chem., 65, 2022
|
|
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
|
|
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
|
|
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
|
|
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
|
|
7NUG
 | |
7NUH
 | |
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
|
|
