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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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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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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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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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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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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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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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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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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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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5NXP
| Carbonic Anhydrase II Inhibitor RA7 | Descriptor: | 2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide, 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 (1.25 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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5NXW
| Carbonic Anhydrase II Inhibitor RA9 | Descriptor: | 2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{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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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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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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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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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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6XY9
| Crystal structure of haloalkane dehalogenase DbeA-M1 loop variant from Bradyrhizobium elkanii | Descriptor: | ACETATE ION, CHLORIDE ION, Haloalkane dehalogenase | Authors: | Prudnikova, T, Rezacova, P, Kuta Smatanova, I, Chaloupkova, R, Damborsky, J. | Deposit date: | 2020-01-29 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural and catalytic effects of surface loop-helix transplantation within haloalkane dehalogenase family. Comput Struct Biotechnol J, 18, 2020
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