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6BJ5
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BU of 6bj5 by Molmil
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
5DVX
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BU of 5dvx by Molmil
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
4ZWZ
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BU of 4zwz by Molmil
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
4ZWY
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BU of 4zwy by Molmil
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
4ZX1
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BU of 4zx1 by Molmil
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
4ZX0
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BU of 4zx0 by Molmil
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
4ZWX
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BU of 4zwx by Molmil
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
4RIU
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BU of 4riu by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Saccharin-Based Inhibitor
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
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 (1.651 Å)
Cite:Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors.
Bioorg.Med.Chem., 23, 2015
4RIV
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BU of 4riv by Molmil
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
4XZ5
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BU of 4xz5 by Molmil
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
4ZWI
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BU of 4zwi by Molmil
Surface Lysine Acetylated Human Carbonic Anhydrase II in Complex with a Sulfamate-Based Inhibitor
Descriptor: (6R)-1-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Lomelino, C.L, Mahon, B.P, McKenna, M.
Deposit date:2015-05-19
Release date:2015-08-26
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Observed surface lysine acetylation of human carbonic anhydrase II expressed in Escherichia coli.
Protein Sci., 24, 2015
4QGI
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BU of 4qgi by Molmil
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
4R5A
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BU of 4r5a by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
Descriptor: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-08-20
Release date:2014-10-15
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
4R5B
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BU of 4r5b by Molmil
Human Carbonic Anhydrase II in Complex with a Carbohydrate-Based Sulfamate
Descriptor: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-08-20
Release date:2014-10-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
4R59
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BU of 4r59 by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
Descriptor: (1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-D-galactitol, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-08-20
Release date:2014-10-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
5JN3
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BU of 5jn3 by Molmil
Carbonic Anhydrase IX-mimic IN Complex WITH U-F
Descriptor: 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide, 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 (1.6 Å)
Cite:Carbonic Anhydrase IX-mimic IN Complex WITH U-F
To Be Published
5JN7
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BU of 5jn7 by Molmil
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
5JMZ
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BU of 5jmz by Molmil
Carbonic Anhydrase IX-mimic IN Complex WITH U-NO2
Descriptor: 4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide, 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 (1.9 Å)
Cite:Carbonic Anhydrase IX-mimic IN Complex WITH U-NO2
To Be Published
6B4D
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BU of 6b4d by Molmil
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
6UZU
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BU of 6uzu by Molmil
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
5EIJ
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BU of 5eij by Molmil
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
5KQZ
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BU of 5kqz by Molmil
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
5KQY
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BU of 5kqy by Molmil
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
5KR1
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BU of 5kr1 by Molmil
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
5KR0
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BU of 5kr0 by Molmil
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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