6BJ5
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![BU of 6bj5 by Molmil](/molmil-images/mine/6bj5) | Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1) | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Mahon, B.P, Lomelino, C.L, McKenna, R. | Deposit date: | 2017-11-05 | Release date: | 2018-11-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1) To Be Published
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4XZ5
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![BU of 4xz5 by Molmil](/molmil-images/mine/4xz5) | Structure of the thermostable alpha-Carbonic Anydrase from Thiomicrospira crunogena XCL-2 gammaproteobacterium | Descriptor: | BICARBONATE ION, Carbonic anhydrase, alpha family, ... | Authors: | Mahon, B.P, Diaz-Torres, N.A, Pinard, M.A, McKenna, R. | Deposit date: | 2015-02-03 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.596 Å) | Cite: | Structural and biophysical characterization of the alpha-carbonic anhydrase from the gammaproteobacterium Thiomicrospira crunogena XCL-2: insights into engineering thermostable enzymes for CO2 sequestration. Acta Crystallogr.,Sect.D, 71, 2015
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5DVX
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![BU of 5dvx by Molmil](/molmil-images/mine/5dvx) | Crystal structure of the catalytic-domain of human carbonic anhydrase IX at 1.6 angstrom resolution | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Carbonic anhydrase 9, ... | Authors: | Mahon, B.P, Socorro, L, Driscoll, J.M, McKenna, R. | Deposit date: | 2015-09-21 | Release date: | 2016-08-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.598 Å) | Cite: | The Structure of Carbonic Anhydrase IX Is Adapted for Low-pH Catalysis. Biochemistry, 55, 2016
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4QGI
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![BU of 4qgi by Molmil](/molmil-images/mine/4qgi) | X-ray crystal structure of HIV-1 protease variant G48T/L89M in complex with Saquinavir | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, GLYCEROL, Protease | Authors: | Mahon, B.P, McKenna, R, Goldfarb, N. | Deposit date: | 2014-05-22 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.896 Å) | Cite: | Defective Hydrophobic Sliding Mechanism and Active Site Expansion in HIV-1 Protease Drug Resistant Variant Gly48Thr/Leu89Met: Mechanisms for the Loss of Saquinavir Binding Potency. Biochemistry, 54, 2015
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4RIU
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![BU of 4riu by Molmil](/molmil-images/mine/4riu) | |
4RIV
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![BU of 4riv by Molmil](/molmil-images/mine/4riv) | A Carbonic Anhydrase IX Mimic in Complex with Saccharin | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Mahon, B.P, McKenna, R. | Deposit date: | 2014-10-07 | Release date: | 2015-02-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors. Bioorg.Med.Chem., 23, 2015
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4R5A
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![BU of 4r5a by Molmil](/molmil-images/mine/4r5a) | |
4R5B
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![BU of 4r5b by Molmil](/molmil-images/mine/4r5b) | |
4R59
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4ZWZ
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![BU of 4zwz by Molmil](/molmil-images/mine/4zwz) | Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ... | Authors: | Mahon, B.P, Lomelino, C.L, Driscoll, J.M, McKenna, R. | Deposit date: | 2015-05-19 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates. J.Med.Chem., 58, 2015
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4ZX0
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![BU of 4zx0 by Molmil](/molmil-images/mine/4zx0) | Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... | Authors: | Mahon, B.P, Lomelino, C.L, Pinard, M.A, McKenna, R. | Deposit date: | 2015-05-19 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates J. Med. Chem., 58, 2015
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4ZWY
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![BU of 4zwy by Molmil](/molmil-images/mine/4zwy) | Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor | Descriptor: | (6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Mahon, B.P, Lomelino, C.L, Driscoll, J.M, McKenna, R. | Deposit date: | 2015-05-19 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates. J.Med.Chem., 58, 2015
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4ZX1
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![BU of 4zx1 by Molmil](/molmil-images/mine/4zx1) | Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor | Descriptor: | (6R)-5-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Mahon, B.P, Lomelino, C.L, Salguero, A.L, McKenna, R. | Deposit date: | 2015-05-20 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.501 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates J. Med. Chem., 58, 2015
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4ZWX
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![BU of 4zwx by Molmil](/molmil-images/mine/4zwx) | Engineered Carbonic Anhydrase IX mimic in complex with glucosyl sulfamate inhibitor | Descriptor: | (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Mahon, B.P, Lomelino, C.L, Salguero, A.L, McKenna, R. | Deposit date: | 2015-05-19 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.696 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates. J.Med.Chem., 58, 2015
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6B4D
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![BU of 6b4d by Molmil](/molmil-images/mine/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
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5JN3
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5JN7
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![BU of 5jn7 by Molmil](/molmil-images/mine/5jn7) | Carbonic Anhydrase II In Complex WITH U-CH3 | Descriptor: | 4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | McKenna, R, Mboge, M.Y, Mahon, B.P. | Deposit date: | 2016-04-29 | Release date: | 2017-05-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.517 Å) | Cite: | Carbonic Anhydrase II In Complex WITH U-CH3 To Be Published
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5JMZ
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5EIJ
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![BU of 5eij by Molmil](/molmil-images/mine/5eij) | Carbonic Anhydrase II in complex with Sulfonamide Inhibitor | Descriptor: | 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, R. | Deposit date: | 2015-10-29 | Release date: | 2016-11-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Kinetic and X-ray crystallographic investigations on carbonic anhydrase isoforms I, II, IX and XII of a thioureido analog of SLC-0111. Bioorg. Med. Chem., 24, 2016
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6UZU
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![BU of 6uzu by Molmil](/molmil-images/mine/6uzu) | Carbonic Anhydrase IX-mimic In Complex WITH U-CH3 | Descriptor: | 4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | McKenna, R, Mboge, M.Y, Mahon, B.P. | Deposit date: | 2019-11-15 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure activity study of carbonic anhydrase IX: Selective inhibition with ureido-substituted benzenesulfonamides. Eur J Med Chem, 132, 2017
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5KQZ
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![BU of 5kqz by Molmil](/molmil-images/mine/5kqz) | Protease E35D-CaP2 | Descriptor: | N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, Protease | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
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5KQY
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![BU of 5kqy by Molmil](/molmil-images/mine/5kqy) | Protease E35D-DRV | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease E35D-DRV | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
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5KR1
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![BU of 5kr1 by Molmil](/molmil-images/mine/5kr1) | Protease PR5-DRV | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease PR5-DRV | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
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5KR2
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![BU of 5kr2 by Molmil](/molmil-images/mine/5kr2) | Protease PR5-SQV | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease PR5-SQV | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
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5KR0
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![BU of 5kr0 by Molmil](/molmil-images/mine/5kr0) | Protease E35D-APV | Descriptor: | GLYCEROL, Protease E35D-APV, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
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