8OKO
 
 | | Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor AKI_2 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-28 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
To Be Published
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8OLA
 | | Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor VK4 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-30 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
To Be Published
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8OKE
 | | Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor AKI_1 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-28 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
To Be Published
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8OMH
 | | Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl (BS1982) | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(8~{S},9~{S},13~{S},14~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-31 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
To Be Published
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8OKJ
 | | Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor AKI_12 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-28 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
To Be Published
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8OLK
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8OMP
 | | Carbonic Anhydrase 2 in Complex with Steriod_Sulphamoyl AKI33 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},15~{R})-10,13,15-trimethyl-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-31 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Carbonic Anhydrase in Complex with Steriod_Sulphamoyl
To Be Published
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8OLM
 | | Carbonic Anhydrase 2 in Complex with Steriod_Sulphamoyl AKI1 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{S},5~{S},8~{S},13~{R},14~{R})-5,14-dimethyl-16-oxidanylidene-1,2,3,4,6,7,8,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-30 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Carbonic Anhydrase in Complex with Steriod_Sulphamoyl
To Be Published
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8OMB
 | | Carbonic Anhydrase 2 in Complex with Steriod_Sulphamoyl VK42 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(8~{R},9~{S},13~{S},14~{S})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-31 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Carbonic Anhydrase in Complex with Steriod_Sulphamoyl
To Be Published
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8OKQ
 | | Carbonic Anhydrase 2 in Complex with Steriod_Sulphamoyl AKI_2 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-29 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Carbonic Anhydrase in Complex with Steriod_Sulphamoyl
To Be Published
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8OLF
 | | Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor BS1982 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(8~{S},9~{S},13~{S},14~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-30 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
To Be Published
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8OLI
 | | Carbonic Anhydrase 2 in Complex with Steriod_Sulphamoyl AKI_12 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-30 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Carbonic Anhydrase in Complex with Steriod_Sulphamoyl
To Be Published
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8OKG
 | | Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor AKI_13 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-methanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-28 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
To Be Published
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6T7U
 | | Carborane inhibitor of Carbonic Anhydrase IX | | Descriptor: | Carbonic anhydrase 2, Carborane inhibitor, ZINC ION | | Authors: | Brynda, J, Rezacova, P, Kugler, M, Gruner, B. | | Deposit date: | 2019-10-23 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Sulfonamido carboranes as highly selective inhibitors of cancer-specific carbonic anhydrase IX.
Eur.J.Med.Chem., 200, 2020
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6T9Z
 | | Nidocarborane inhibitor of Carbonic Anhydrase IX | | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, Nidocarborane, ... | | Authors: | Brynda, J, Rezacova, P, Kugler, M, Gruner, B. | | Deposit date: | 2019-10-29 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Sulfonamido carboranes as highly selective inhibitors of cancer-specific carbonic anhydrase IX.
Eur.J.Med.Chem., 200, 2020
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6RZX
 | | Carbonic Anhydrase CAIX mimic in complex with inhibitor FBSA | | Descriptor: | 1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide, 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 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
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4F60
 | | Crystal structure of Rhodococcus rhodochrous haloalkane dehalogenase mutant (T148L, G171Q, A172V, C176F). | | Descriptor: | FLUORIDE ION, Haloalkane dehalogenase | | Authors: | Plevaka, M, Kuta-Smatanova, I, Rezacova, P. | | Deposit date: | 2012-05-14 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Engineering enzyme stability and resistance to an organic cosolvent by modification of residues in the access tunnel.
Angew.Chem.Int.Ed.Engl., 52, 2013
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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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4Q78
 | | Structure-assisted design of carborane-based inhibitors of carbonic anhydrase | | Descriptor: | 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Mader, P, Brynda, J, Rezacova, P. | | Deposit date: | 2014-04-24 | | Release date: | 2015-03-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations.
Biomed Res Int, 2014, 2014
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4PVV
 | | Micobacterial Adenosine Kinase in complex with inhibitor | | Descriptor: | 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Adenosine kinase | | Authors: | Pichova, I, Hocek, M, Dostal, J, Rezacova, P. | | Deposit date: | 2014-03-18 | | Release date: | 2014-11-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Basis for Inhibition of Mycobacterial and Human Adenosine Kinase by 7-Substituted 7-(Het)aryl-7-deazaadenine Ribonucleosides
J.Med.Chem., 57, 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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4Y9W
 | | Aspartic Proteinase Sapp2 Secreted from Candida Parapsilosis at 0.82 A Resolution. | | Descriptor: | Aspartic acid endopeptidase Sapp2, PEPTIDE | | Authors: | Dostal, J, Brynda, J, Hruskova-Heidingsfeldova, O, Rezacova, P, Mareckova, L, Pichova, I. | | Deposit date: | 2015-02-17 | | Release date: | 2016-11-30 | | Last modified: | 2019-09-04 | | Method: | X-RAY DIFFRACTION (0.83 Å) | | Cite: | Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis.
Acta Crystallogr.,Sect.D, 71, 2015
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4YBF
 | | Aspartic Proteinase Sapp2 Secreted from Candida Parapsilosis at 1.25 A Resolution | | Descriptor: | Candidapepsin-2, DI(HYDROXYETHYL)ETHER | | Authors: | Dostal, J, Hruskova-Heidingsfeldova, O, Rezacova, P, Brynda, J, Mareckova, L, Pichova, I. | | Deposit date: | 2015-02-18 | | Release date: | 2016-01-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis.
Acta Crystallogr.,Sect.D, 71, 2015
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4Z1E
 | | Carbonic anhydrase inhibitors: Design and synthesis of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms (hCA VII, hCA IX, and hCA XIV) | | Descriptor: | 6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium, Carbonic anhydrase 2, ZINC ION | | Authors: | Brynda, J, Pospisilova, K, Rezacova, P, Pachl, P. | | Deposit date: | 2015-03-27 | | Release date: | 2015-08-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Carbonic anhydrase inhibitors: Design, synthesis and structural characterization of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms.
Eur.J.Med.Chem., 102, 2015
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