6YZX
| Carborane nido-hexyl-sulfonamide in complex with CA II | Descriptor: | Carbonic anhydrase 2, Carborane nido-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 (1.1 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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6YZN
| Closo-carborane butyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Carborane closo-butyl-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 (0.95 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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6YZT
| Closo-carborane propyl-sulfonamide in complex with CA II | Descriptor: | Carbonic anhydrase 2, Carborane propyl-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 (1.05 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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6Z04
| Nido-carborane butyl-sulfonamide in complex with CA IX mimic | Descriptor: | Carbonic anhydrase 2, Carborane nido-butyl-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 (1.05 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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6YZS
| Carborane closo-pentyl-sulfonamide in complex with CA II | Descriptor: | Carbonic anhydrase 2, Carborane closo-pentyl-sulfonamide, SODIUM 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 (1.05 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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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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5OPP
| Crystal structure of S408R cN-II mutant | Descriptor: | BROMIDE ION, 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 (1.7 Å) | Cite: | Relapsed acute lymphoblastic leukemia-specific mutations in NT5C2 cluster into hotspots driving intersubunit stimulation. Leukemia, 32, 2018
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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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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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5OPK
| Crystal structure of D52N/R367Q cN-II mutant bound to dATP and free phosphate | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 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 (1.74 Å) | Cite: | Relapsed acute lymphoblastic leukemia-specific mutations in NT5C2 cluster into hotspots driving intersubunit stimulation. Leukemia, 32, 2018
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5OPL
| Crystal structure of K25E cN-II mutant | Descriptor: | Cytosolic purine 5'-nucleotidase, GLYCEROL, MAGNESIUM ION | Authors: | Kugler, M, Hnizda, A, Pachl, P, Rezacova, P. | Deposit date: | 2017-08-10 | Release date: | 2018-06-13 | Last modified: | 2018-06-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Relapsed acute lymphoblastic leukemia-specific mutations in NT5C2 cluster into hotspots driving intersubunit stimulation. Leukemia, 32, 2018
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5OPM
| Crystal structure of D52N/R238W cN-II mutant bound to dATP and free phosphate | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 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 (1.68 Å) | Cite: | Relapsed acute lymphoblastic leukemia-specific mutations in NT5C2 cluster into hotspots driving intersubunit stimulation. Leukemia, 32, 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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5OGP
| 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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5NXM
| Carbonic Anhydrase II Inhibitor RA1 | Descriptor: | 8-methoxy-2-oxidanylidene-~{N}-(4-sulfamoylphenyl)chromene-3-carboxamide, Carbonic anhydrase 2, ZINC ION | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | Deposit date: | 2017-05-10 | Release date: | 2018-05-30 | 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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5NXI
| Carbonic Anhydrase II Inhibitor RA2 | Descriptor: | 4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | 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 (1.16 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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5NXO
| Carbonic Anhydrase II Inhibitor RA6 | Descriptor: | 4-[(4-nitrophenyl)methyl]benzenesulfonamide, 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 (1.2 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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5NXV
| Carbonic Anhydrase II Inhibitor RA8 | Descriptor: | 2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{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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5NY3
| Carbonic Anhydrase II Inhibitor RA11 | Descriptor: | 1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea, 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 (1.4 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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5NY1
| Carbonic Anhydrase II Inhibitor RA10 | Descriptor: | 3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide, 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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5OGQ
| Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor | Descriptor: | ACETATE ION, Cathepsin B-like peptidase (C01 family), ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate | Authors: | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | Deposit date: | 2017-07-13 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors. Acs Infect Dis., 2020
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5OGR
| Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR286 inhibitor | Descriptor: | 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE, ACETATE ION, Cathepsin B-like peptidase (C01 family) | Authors: | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | Deposit date: | 2017-07-13 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors. Acs Infect Dis., 2020
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5NYA
| Carbonic Anhydrase II Inhibitor RA13 | Descriptor: | Carbonic anhydrase 2, GLUTARIC ACID, 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 (1.2 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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5NY6
| Carbonic Anhydrase II Inhibitor RA12 | Descriptor: | 4-chloranyl-~{N}-[(1~{R})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide, 4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide, Carbonic anhydrase 2, ... | 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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5NXG
| Carbonic Anhydrase II Inhibitor RA1 | Descriptor: | 2-chloranyl-4-nitro-~{N}-(4-sulfamoylphenyl)benzamide, 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 (1.2 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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