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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2RKF
| HIV-1 PR resistant mutant + LPV | Descriptor: | GLYCEROL, 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: | Rezacova, P, Brynda, J, Kozisek, M, Saskova, K.G, Konvalinka, J. | Deposit date: | 2007-10-16 | Release date: | 2008-08-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ninety-nine is not enough: molecular characterization of inhibitor-resistant human immunodeficiency virus type 1 protease mutants with insertions in the flap region J.Virol., 82, 2008
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2RKG
| HIV-1 PR resistant mutant + LPV | Descriptor: | GLYCEROL, 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: | Rezacova, P, Brynda, J, Kozisek, M, Saskova, K, Konvalinka, J. | Deposit date: | 2007-10-16 | Release date: | 2008-08-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ninety-nine is not enough: molecular characterization of inhibitor-resistant human immunodeficiency virus type 1 protease mutants with insertions in the flap region J.Virol., 82, 2008
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3V7X
| Complex of human carbonic anhydrase II with N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide | Descriptor: | Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ... | Authors: | Mader, P, Brynda, J, Rezacova, P. | Deposit date: | 2011-12-22 | Release date: | 2012-04-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Synthesis, Structure-Activity Relationship Studies, and X-ray Crystallographic Analysis of Arylsulfonamides as Potent Carbonic Anhydrase Inhibitors. J.Med.Chem., 55, 2012
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3VBD
| Complex of human carbonic anhydrase II with 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide | Descriptor: | 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Mader, P, Brynda, J, Rezacova, P. | Deposit date: | 2012-01-02 | Release date: | 2012-04-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Synthesis, Structure-Activity Relationship Studies, and X-ray Crystallographic Analysis of Arylsulfonamides as Potent Carbonic Anhydrase Inhibitors. J.Med.Chem., 55, 2012
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4L6C
| Crystal structure of human mitochondrial deoxyribonucleotidase in complex with the inhibitor pib-t | Descriptor: | 1,2-ETHANEDIOL, 1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione, 5'(3')-deoxyribonucleotidase, ... | Authors: | Pachl, P, Brynda, J, Rezacova, P. | Deposit date: | 2013-06-12 | Release date: | 2014-09-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Conformationally constrained nucleoside phosphonic acids - potent inhibitors of human mitochondrial and cytosolic 5'(3')-nucleotidases. Org.Biomol.Chem., 12, 2014
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4L57
| High resolutin structure of human cytosolic 5'(3')-deoxyribonucleotidase | Descriptor: | 5'(3')-deoxyribonucleotidase, cytosolic type, GLYCEROL, ... | Authors: | Pachl, P, Brynda, J, Rezacova, P. | Deposit date: | 2013-06-10 | Release date: | 2014-02-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Structures of human cytosolic and mitochondrial nucleotidases: implications for structure-based design of selective inhibitors. Acta Crystallogr. D Biol. Crystallogr., 70, 2014
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4L6A
| Structure of human mitochondrial 5'(3')-deoxyribonucleotidase | Descriptor: | 5'(3')-deoxyribonucleotidase, mitochondrial, DI(HYDROXYETHYL)ETHER, ... | Authors: | Pachl, P, Brynda, J, Rezacova, P. | Deposit date: | 2013-06-12 | Release date: | 2014-02-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structures of human cytosolic and mitochondrial nucleotidases: implications for structure-based design of selective inhibitors. Acta Crystallogr. D Biol. Crystallogr., 70, 2014
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6YOK
| Para-Carborane di-propyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Para-Carborane di-propyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-14 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Direct Introduction of an Alkylsulfonamido Group on C-sites of Isomeric Dicarba-closo-dodecaboranes: The Influence of Stereochemistry on Inhibitory Activity against the Cancer-Associated Carbonic Anhydrase IX Isoenzyme. Chemistry, 26, 2020
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6YKC
| Metala-Carborane di-ethyl-sulfonamide (trans isomer) in complex with CA IX mimic | Descriptor: | CA IX mimic, Carbonic anhydrase 2, Metala-Carborane di-ethyl-sulfonamide, ... | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-04-06 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Cobalt Bis(dicarbollide) Alkylsulfonamides: Potent and Highly Selective Inhibitors of Tumor Specific Carbonic Anhydrase IX. Chempluschem, 86, 2021
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6G2M
| Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PAU | Descriptor: | 1,2-ETHANEDIOL, 5'(3')-deoxyribonucleotidase, mitochondrial, ... | Authors: | Pachl, P, Rezacova, P, Brynda, J. | Deposit date: | 2018-03-23 | Release date: | 2018-07-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structure-based optimization of bisphosphonate nucleoside inhibitors of human 5'(3')-deoxyribonucleotidases Eur.J.Org.Chem., 2018
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6G2L
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6G2N
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6G22
| Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PEU | Descriptor: | 1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-[(E)-2-phosphonoethenyl]pyrimidine-2,4(1H,3H)-dione, 5'(3')-deoxyribonucleotidase, mitochondrial, ... | Authors: | Pachl, P, Rezacova, P, Brynda, J. | Deposit date: | 2018-03-22 | Release date: | 2018-07-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-based optimization of bisphosphonate nucleoside inhibitors of human 5'(3')-deoxyribonucleotidases Eur.J.Org.Chem., 2018
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4M8Y
| GS-8374, a Novel Phosphonate-Containing Inhibitor of HIV-1 Protease, Effectively Inhibits HIV PR Mutants with Amino Acid Insertions | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | Authors: | Grantz saskova, K, Brynda, J, Rezacova, P, Kozisek, M, Konvalinka, J. | Deposit date: | 2013-08-14 | Release date: | 2014-05-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | GS-8374, a prototype phosphonate-containing inhibitor of HIV-1 protease, effectively inhibits protease mutants with amino acid insertions. J.Virol., 88, 2014
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4M8X
| GS-8374, a Novel Phosphonate-Containing Inhibitor of HIV-1 Protease, Effectively Inhibits HIV PR Mutants with Amino Acid Insertions | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | Authors: | Grantz saskova, K, Brynda, J, Rezacova, P, Kozisek, M, Konvalinka, J. | Deposit date: | 2013-08-14 | Release date: | 2014-05-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | GS-8374, a prototype phosphonate-containing inhibitor of HIV-1 protease, effectively inhibits protease mutants with amino acid insertions. J.Virol., 88, 2014
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4YIH
| Crystal structure of human cytosolic 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PVU | Descriptor: | 1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-[(E)-2-phosphonoethenyl]pyrimidine-2,4(1H,3H)-dione, 5'(3')-deoxyribonucleotidase, cytosolic type, ... | Authors: | Pachl, P, Rezacova, P, Brynda, J. | Deposit date: | 2015-03-02 | Release date: | 2015-09-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structure-based design of a bisphosphonate 5'(3')-deoxyribonucleotidase inhibitor Medchemcomm, 6, 2015
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4YIK
| Crystal structure of human cytosolic 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PVU | Descriptor: | 1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-[(E)-2-phosphonoethenyl]pyrimidine-2,4(1H,3H)-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'(3')-deoxyribonucleotidase, ... | Authors: | Pachl, P, Rezacova, P, Brynda, J. | Deposit date: | 2015-03-02 | Release date: | 2015-09-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.483 Å) | Cite: | Structure-based design of a bisphosphonate 5'(3')-deoxyribonucleotidase inhibitor Medchemcomm, 6, 2015
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7AGE
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7AGB
| Protease Sapp1p from Candida parapsilosis in complex with KB70 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Candidapepsin, ... | Authors: | Dostal, J, Heidingsfeld, O, Brynda, J. | Deposit date: | 2020-09-22 | Release date: | 2021-04-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from Candida parapsilosis . J Enzyme Inhib Med Chem, 36, 2021
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7AGD
| Protease Sapp1p from Candida parapsilosis in complex with KB75 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Candidapepsin, DI(HYDROXYETHYL)ETHER, ... | Authors: | Dostal, J, Heidingsfeld, O, Brynda, J. | Deposit date: | 2020-09-22 | Release date: | 2021-04-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from Candida parapsilosis . J Enzyme Inhib Med Chem, 36, 2021
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7AGC
| Protease Sapp1p from Candida parapsilosis in complex with KB74 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Candidapepsin, DI(HYDROXYETHYL)ETHER, ... | Authors: | Dostal, J, Heidingsfeld, O, Brynda, J. | Deposit date: | 2020-09-22 | Release date: | 2021-04-21 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from Candida parapsilosis . J Enzyme Inhib Med Chem, 36, 2021
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6YZJ
| Closo-carborane ethyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Carborane ethyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-05-07 | Release date: | 2020-10-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX. J Enzyme Inhib Med Chem, 35, 2020
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6YZO
| Carborane closo-hexyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Carborane closo-hexyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-05-07 | Release date: | 2020-10-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX. J Enzyme Inhib Med Chem, 35, 2020
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6YZW
| Carborane closo-hexyl-sulfonamide in complex with CA II | Descriptor: | Carbonic anhydrase 2, Carborane closo-hexyl-sulfonamide, ZINC ION | Authors: | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | Deposit date: | 2020-05-07 | Release date: | 2020-10-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX. J Enzyme Inhib Med Chem, 35, 2020
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