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6WQ7
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BU of 6wq7 by Molmil
Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-N-(4-sulfamoylphenethyl)acetamide
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
Authors:Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
Deposit date:2020-04-28
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.304 Å)
Cite:Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
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
6WQ4
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BU of 6wq4 by Molmil
Carbonic Anhydrase II Complexed with 2-((2-Cyanoethyl)(phenethyl)amino)-N-phenethyl-N-(4-sulfamoylphenethyl)acetamide
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
Deposit date:2020-04-28
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
6WQ5
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BU of 6wq5 by Molmil
Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(furan-2-ylmethyl)-N-(4-sulfamoylphenethyl)acetamide
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
Authors:Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
Deposit date:2020-04-28
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.304 Å)
Cite:Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
6WQ9
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BU of 6wq9 by Molmil
Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
Deposit date:2020-04-28
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.305 Å)
Cite:Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
6OUK
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BU of 6ouk by Molmil
Carbonic Anhydrase II complexed with benzene sulfonamide MB10-580B
Descriptor: (2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Kota, A, McKenna, R.
Deposit date:2019-05-04
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.498 Å)
Cite:Carbonic Anhydrase II complexed with benzene sulfonamide MB10-580B
To Be Published
6WQ8
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BU of 6wq8 by Molmil
Carbonic Anhydrase II Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
Deposit date:2020-04-28
Release date:2020-06-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.405 Å)
Cite:Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
3RG4
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BU of 3rg4 by Molmil
Crystal structure of the W5F mutant of human carbonic anhydrase II
Descriptor: Carbonic anhydrase 2, ZINC ION
Authors:Domsic, J.F, Robbins, A.H, McKenna, R.
Deposit date:2011-04-07
Release date:2012-02-22
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure and catalysis by carbonic anhydrase II: role of active-site tryptophan 5.
Arch.Biochem.Biophys., 516, 2011
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
4RFD
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BU of 4rfd by Molmil
Human carbonic anhydrase II in complex with 4-(4-sulfamoyl-phenoxy)-butylammonium
Descriptor: 4-(4-sulfamoyl-phenoxy)-butylammonium, BICARBONATE ION, Carbonic anhydrase 2, ...
Authors:Bozdag, M, Pinard, M.A, Carta, F, Masini, E, Scozzafava, A, Mckenna, R, Supuran, C.T.
Deposit date:2014-09-25
Release date:2015-04-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.631 Å)
Cite:A class of 4-sulfamoylphenyl-omega-aminoalkyl ethers with effective carbonic anhydrase inhibitory action and antiglaucoma effects.
J.Med.Chem., 57, 2014
4QK3
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BU of 4qk3 by Molmil
Structural and Catalytic Effects of Proline Substitution and Surface Loop Deletion in the Extended Active Site of Human Carbonic Anhydrase II - [delta]230-240
Descriptor: Carbonic anhydrase 2, ZINC ION
Authors:Boone, C.D, Rasi, V, McKenna, R.
Deposit date:2014-06-05
Release date:2015-03-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.345 Å)
Cite:Structural and catalytic effects of proline substitution and surface loop deletion in the extended active site of human carbonic anhydrase II.
Febs J., 282, 2015
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
4RFC
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BU of 4rfc by Molmil
Human carbonic anhydrase II in complex with tert-butyl 4-(4-sulfamoylphenoxy)butylcarbamate
Descriptor: Carbonic anhydrase 2, ZINC ION, tert-butyl 4-(4-sulfamoylphenoxy)butylcarbamate
Authors:Bozdag, M, Pinard, M.A, Carta, F, Masini, E, Scozzafava, A, Mckenna, R, Supuran, C.T.
Deposit date:2014-09-25
Release date:2015-04-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.645 Å)
Cite:A class of 4-sulfamoylphenyl-omega-aminoalkyl ethers with effective carbonic anhydrase inhibitory action and antiglaucoma effects.
J.Med.Chem., 57, 2014
4QK1
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BU of 4qk1 by Molmil
Structural and Catalytic Effects of Proline Substitution and Surface Loop Deletion in the Extended Active Site of Human Carbonic Anhydrase II - K170P
Descriptor: Carbonic anhydrase 2, ZINC ION
Authors:Boone, C.D, Rasi, V, McKenna, R.
Deposit date:2014-06-05
Release date:2015-03-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.599 Å)
Cite:Structural and catalytic effects of proline substitution and surface loop deletion in the extended active site of human carbonic anhydrase II.
Febs J., 282, 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
4RUZ
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BU of 4ruz by Molmil
Crystal structure of human Carbonic Anhydrase II in complex with 4-ethoxybenzenesulfonamide
Descriptor: 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Pinard, M.A, Mckenna, R.
Deposit date:2014-11-23
Release date:2015-04-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects.
Bioorg.Med.Chem., 23, 2015
4ITP
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BU of 4itp by Molmil
Structure of human carbonic anhydrase II bound to a benzene sulfonamide
Descriptor: 2-phenyl-N-(4-sulfamoylbenzyl)acetamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Biswas, S, McKenna, R.
Deposit date:2013-01-18
Release date:2014-01-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.697 Å)
Cite:Structural study of the location of the phenyl tail of benzene sulfonamides and the effect on human carbonic anhydrase inhibition.
Bioorg.Med.Chem., 21, 2013
4IWZ
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BU of 4iwz by Molmil
structure of hCAII in complex with an acetazolamide derivative
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Biswas, S, McKenna, R.
Deposit date:2013-01-24
Release date:2013-12-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.598 Å)
Cite:Effect of incorporating a thiophene tail in the scaffold of acetazolamide on the inhibition of human carbonic anhydrase isoforms I, II, IX and XII.
Bioorg.Med.Chem.Lett., 23, 2013
4K13
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BU of 4k13 by Molmil
Structure of HCAIX mimic (HCAII with 5 mutations in active site) 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, DIMETHYL SULFOXIDE, ...
Authors:Biswas, S, McKenna, R.
Deposit date:2013-04-04
Release date:2014-04-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Developing isoform specific inhibitors for hCAIX using CAIX mimic
To be Published
4K1Q
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BU of 4k1q by Molmil
Structure of hCAIX mimic (hCAII with 5 mutations in active site)
Descriptor: Carbonic anhydrase 2, ZINC ION
Authors:Biswas, S, McKenna, R.
Deposit date:2013-04-05
Release date:2014-04-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.699 Å)
Cite:Developing isoform specific inhibitors for hCAIX using CAIX mimic
To be Published
4L5V
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BU of 4l5v by Molmil
The structural implications of the secondary CO2 binding pocket in human carbonic anhydrase II
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION
Authors:Boone, C.D, Gill, S, McKenna, R.
Deposit date:2013-06-11
Release date:2014-04-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Structural, catalytic and stabilizing consequences of aromatic cluster variants in human carbonic anhydrase II.
Arch.Biochem.Biophys., 539, 2013
4K0Z
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BU of 4k0z by Molmil
Structure of HCAIX mimic (HCAII with 5 mutations in active site) in complex with methazolamide
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide, ...
Authors:Biswas, S, McKenna, R.
Deposit date:2013-04-04
Release date:2014-04-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.799 Å)
Cite:Developing isoform specific inhibitors for hCAIX using CAIX mimic
To be Published
4L5W
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BU of 4l5w by Molmil
Structural implications of the secondary CO2 binding pocket in human carbonic anhydrase II
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION
Authors:Boone, C.D, Gill, S, McKenna, R.
Deposit date:2013-06-11
Release date:2014-04-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural, catalytic and stabilizing consequences of aromatic cluster variants in human carbonic anhydrase II.
Arch.Biochem.Biophys., 539, 2013
4L5U
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BU of 4l5u by Molmil
The structural implications of the secondary CO2 binding pocket in human carbonic anhydrase II
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION
Authors:Boone, C.D, Gill, S, McKenna, R.
Deposit date:2013-06-11
Release date:2014-04-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural, catalytic and stabilizing consequences of aromatic cluster variants in human carbonic anhydrase II.
Arch.Biochem.Biophys., 539, 2013

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数据于2024-06-12公开中

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