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
|
|
5WGP
 | | Human Carbonic Anhydrase IX-mimic complexed with AceK | | Descriptor: | Acesulfame, Carbonic anhydrase 2, ZINC ION | | Authors: | Murray, A.B, Lomelino, C.L, Supuran, C.T, McKenna, R. | | Deposit date: | 2017-07-14 | | Release date: | 2018-02-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | "Seriously Sweet": Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms.
J. Med. Chem., 61, 2018
|
|
5OHH
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, ACETATE ION, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2017-07-17 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
To be published
|
|
5Y2R
 | | 2.5 atm CO2-pressurized human carbonic anhydrase II | | Descriptor: | CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Kim, C.U, Park, S.Y. | | Deposit date: | 2017-07-27 | | Release date: | 2018-02-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Active-site solvent replenishment observed during human carbonic anhydrase II catalysis.
IUCrJ, 5, 2018
|
|
5Y2S
 | | 7.0 atm CO2-pressurized human carbonic anhydrase II | | Descriptor: | CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Kim, C.U, Park, S.Y. | | Deposit date: | 2017-07-27 | | Release date: | 2018-02-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Active-site solvent replenishment observed during human carbonic anhydrase II catalysis.
IUCrJ, 5, 2018
|
|
5WLU
 | |
5WLV
 | | Carbonic Anhydrase II in complex with aryloxy-2-hydroxypropylammine sulfonamide | | Descriptor: | 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Lomelino, C.L, Andring, J.T, McKenna, R. | | Deposit date: | 2017-07-27 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
|
|
5WLR
 | |
5WLT
 | | Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide | | Descriptor: | 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Lomelino, C.L, Andring, J.T, McKenna, R. | | Deposit date: | 2017-07-27 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
|
|
6B00
 | |
6B4D
 | | Crystal structure of human carbonic anhydrase II in complex with a heteroaryl-pyrazole carboxylic acid derivative. | | Descriptor: | 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, R. | | Deposit date: | 2017-09-26 | | Release date: | 2018-02-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.196 Å) | | Cite: | Exploring Heteroaryl-pyrazole Carboxylic Acids as Human Carbonic Anhydrase XII Inhibitors.
ACS Med Chem Lett, 8, 2017
|
|
6B5A
 | |
6B59
 | |
6B9J
 | | Structure of vaccinia virus D8 protein bound to human Fab vv138 | | Descriptor: | Fab vv138 Heavy chain, Fab vv138 Light chain, GLYCEROL, ... | | Authors: | Zajonc, D.M. | | Deposit date: | 2017-10-10 | | Release date: | 2017-11-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-function characterization of three human antibodies targeting the vaccinia virus adhesion molecule D8.
J. Biol. Chem., 293, 2018
|
|
6EQU
 | | X-Ray crystal structure of the human carbonic anhydrase II adduct with a membrane-impermeant inhibitor | | Descriptor: | 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Alterio, V, De Simone, G, Esposito, D. | | Deposit date: | 2017-10-15 | | Release date: | 2017-12-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of the human carbonic anhydrase II adduct with 1-(4-sulfamoylphenyl-ethyl)-2,4,6-triphenylpyridinium perchlorate, a membrane-impermeant, isoform selective inhibitor.
J Enzyme Inhib Med Chem, 33, 2018
|
|
6BBS
 | | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide | | Descriptor: | (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Kovalevsky, A, Aggarwal, M, McKenna, R. | | Deposit date: | 2017-10-19 | | Release date: | 2018-02-28 | | Last modified: | 2024-03-13 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
|
|
6BCC
 | | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with ethoxzolamide | | Descriptor: | 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Kovalevsky, A, McKenna, R, Aggarwal, M. | | Deposit date: | 2017-10-20 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
|
|
6BC9
 | | Joint X-ray/neutron structure of human carbonic anhydrase II in complex with dorzolamide | | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION | | Authors: | Kovalevsky, A, McKenna, R, Aggarwal, M. | | Deposit date: | 2017-10-20 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | | Cite: | "To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
|
|
6EVR
 | | Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor | | Descriptor: | 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N. | | Deposit date: | 2017-11-02 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
|
|
6EX1
 | | Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor | | Descriptor: | 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N. | | Deposit date: | 2017-11-07 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
|
|
5YUK
 | |
5YUI
 | | CO2 release in human carbonic anhydrase II crystals: reveal histidine 64 and solvent dynamics | | Descriptor: | CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Kim, C.U, Park, S.Y, McKenna, R. | | Deposit date: | 2017-11-22 | | Release date: | 2018-08-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Tracking solvent and protein movement during CO2 release in carbonic anhydrase II crystals.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
|
|
5YUJ
 | |
6F3B
 | | Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor | | Descriptor: | 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Bozdag, M. | | Deposit date: | 2017-11-28 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J. Med. Chem., 61, 2018
|
|
6FAG
 | | Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)urea inhibitor | | Descriptor: | 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | | Deposit date: | 2017-12-15 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J.Med.Chem., 61, 2018
|
|
