4MWO
| Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor CPB-T | Descriptor: | 1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-deoxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione, 5'(3')-deoxyribonucleotidase, mitochondrial, ... | Authors: | Pachl, P, Rezacova, P, Brynda, J. | Deposit date: | 2013-09-25 | Release date: | 2014-09-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.67 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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4NFL
| Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor NPB-T | Descriptor: | 1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-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: | 2013-10-31 | Release date: | 2014-09-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.375 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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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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3T11
| Dimeric inhibitor of HIV-1 protease. | Descriptor: | (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Brynda, J, Rezacova, P, Saskova, G.K, Kozisek, M, Konvalinka, J. | Deposit date: | 2011-07-21 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Dimeric inhibitor of HIV-1 protease. To be Published
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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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4MUM
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3U7S
| HIV PR drug resistant patient's variant 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, Pol polyprotein | Authors: | Saskova, K.G, Rezacova, P, Konvalinka, J, Brynda, J, Kozisek, M. | Deposit date: | 2011-10-14 | Release date: | 2012-01-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Molecular characterization of clinical isolates of human immunodeficiency virus resistant to the protease inhibitor darunavir. J.Virol., 83, 2009
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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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6YI7
| Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with an azanitrile inhibitor | Descriptor: | 1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea, ACETATE ION, Cathepsin B-like peptidase (C01 family) | Authors: | Jilkova, A, Rezacova, P, Pachl, P, Fanfrlik, J, Rubesova, P, Guetschow, M, Mares, M. | Deposit date: | 2020-04-01 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to Schistosoma mansoni : Structural and Mechanistic Insights into Chemotype Reactivity. Acs Infect Dis., 7, 2021
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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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7ACK
| CDK2/cyclin A2 in complex with an imidazo[1,2-c]pyrimidin-5-one inhibitor | Descriptor: | 1,2-ETHANEDIOL, 8-cyclohexyl-6~{H}-imidazo[1,2-c]pyrimidin-5-one, Cyclin-A2, ... | Authors: | Skerlova, J, Pachl, P, Rezacova, P. | Deposit date: | 2020-09-11 | Release date: | 2021-03-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Imidazo[1,2-c]pyrimidin-5(6H)-one inhibitors of CDK2: Synthesis, kinase inhibition and co-crystal structure. Eur.J.Med.Chem., 216, 2021
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5OAR
| Crystal structure of native beta-N-acetylhexosaminidase isolated from Aspergillus oryzae | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, ... | Authors: | Skerlova, J, Rezacova, P, Brynda, J, Pachl, P, Otwinowski, Z, Vanek, O. | Deposit date: | 2017-06-23 | Release date: | 2017-12-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of native beta-N-acetylhexosaminidase isolated from Aspergillus oryzae sheds light onto its substrate specificity, high stability, and regulation by propeptide. FEBS J., 285, 2018
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5OGN
| Metalacarborane inhibitors of Carbonic Anhydrase IX | Descriptor: | Carbonic anhydrase 2, ZINC ION, cobaltcarborane | Authors: | Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M, Gruner, B, Sicha, V. | Deposit date: | 2017-07-13 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX. J.Med.Chem., 2019
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6YO2
| Meta-Carborane propyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Meta-Carborane 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 (1.2 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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6YO4
| Para-Carborane propyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Para-Carborane 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 (1.7 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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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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5OPN
| Crystal structure of R39Q cN-II mutant | Descriptor: | Cytosolic purine 5'-nucleotidase, GLYCEROL | Authors: | Hnizda, A, Pachl, P, Rezacova, P. | Deposit date: | 2017-08-10 | Release date: | 2018-06-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Relapsed acute lymphoblastic leukemia-specific mutations in NT5C2 cluster into hotspots driving intersubunit stimulation. Leukemia, 32, 2018
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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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6YJ3
| Metala-Carborane di-propyl-sulfonamide | Descriptor: | Carbonic anhydrase 2, Metala-Carborane di-propyl-sulfonamide, ZINC ION | Authors: | Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M. | Deposit date: | 2020-04-02 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Cobalt Bis(dicarbollide) Alkylsulfonamides: Potent and Highly Selective Inhibitors of Tumor Specific Carbonic Anhydrase IX. Chempluschem, 86, 2021
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5OPO
| Crystal structure of R238G cN-II mutant | Descriptor: | Cytosolic purine 5'-nucleotidase, GLYCEROL, MAGNESIUM ION | Authors: | Hnizda, A, Pachl, P, Rezacova, P. | Deposit date: | 2017-08-10 | Release date: | 2018-06-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Relapsed acute lymphoblastic leukemia-specific mutations in NT5C2 cluster into hotspots driving intersubunit stimulation. Leukemia, 32, 2018
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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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6YZU
| Carborane nido-pentyl-sulfonamide in complex with CA II | Descriptor: | Carbonic anhydrase 2, Carborane nido-pentyl-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 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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6YZM
| Carborane nido-pentyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Carborane nido-pentyl-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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