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4IWZ
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BU of 4iwz by Molmil
structure of hCAII in complex with an acetazolamide derivative
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Biswas, S, McKenna, R.
登録日2013-01-24
公開日2013-12-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.598 Å)
主引用文献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
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
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide, ...
著者Biswas, S, McKenna, R.
登録日2013-04-04
公開日2014-04-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.799 Å)
主引用文献Developing isoform specific inhibitors for hCAIX using CAIX mimic
To be Published
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
分子名称: (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, ...
著者Biswas, S, McKenna, R.
登録日2013-04-04
公開日2014-04-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献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)
分子名称: Carbonic anhydrase 2, ZINC ION
著者Biswas, S, McKenna, R.
登録日2013-04-05
公開日2014-04-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.699 Å)
主引用文献Developing isoform specific inhibitors for hCAIX using CAIX mimic
To be Published
4K0T
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BU of 4k0t by Molmil
Structure of HCAIX mimic (HCAII with 5 mutations in active site) in complex with chlorzolamide
分子名称: 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Biswas, S, McKenna, R.
登録日2013-04-04
公開日2014-04-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Designing isoform specific inhibitors against hCAIX using CAIX mimic
To be Published
4K0S
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BU of 4k0s by Molmil
Structure of HCAIX mimic (HCAII with 5 mutations in active site) in complex with acetazolamide
分子名称: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 2, ZINC ION
著者Biswas, S, McKenna, R.
登録日2013-04-04
公開日2014-04-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.802 Å)
主引用文献Developing isoform specific inhibitors against hCAIX using CAIX mimic
To be Published
4PXX
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BU of 4pxx by Molmil
Crystal structure of a highly thermal stabilized variant of Human Carbonic Anhydrase II
分子名称: CHOLIC ACID, Carbonic anhydrase 2, MAGNESIUM ION, ...
著者Boone, C.D, Habibzadegan, A, McKenna, R.
登録日2014-03-25
公開日2015-06-10
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (1.851 Å)
主引用文献Crystal structure of a highly thermal stabilized variant of Human Carbonic Anhydrase II
TO BE PUBLISHED
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
分子名称: (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
著者Mahon, B.P, McKenna, R, Goldfarb, N.
登録日2014-05-22
公開日2014-07-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.896 Å)
主引用文献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
4QK2
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BU of 4qk2 by Molmil
Structural and Catalytic Effects of Proline Substitution and Surface Loop Deletion in the Extended Active Site of Human Carbonic Anhydrase II - E234P
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION
著者Boone, C.D, Rasi, V, McKenna, R.
登録日2014-06-05
公開日2015-03-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.519 Å)
主引用文献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
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
分子名称: Carbonic anhydrase 2, ZINC ION
著者Boone, C.D, Rasi, V, McKenna, R.
登録日2014-06-05
公開日2015-03-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.599 Å)
主引用文献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
4L5W
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BU of 4l5w by Molmil
Structural implications of the secondary CO2 binding pocket in human carbonic anhydrase II
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION
著者Boone, C.D, Gill, S, McKenna, R.
登録日2013-06-11
公開日2014-04-30
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural, catalytic and stabilizing consequences of aromatic cluster variants in human carbonic anhydrase II.
Arch.Biochem.Biophys., 539, 2013
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
分子名称: Carbonic anhydrase 2, ZINC ION
著者Boone, C.D, Rasi, V, McKenna, R.
登録日2014-06-05
公開日2015-03-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.345 Å)
主引用文献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
4L5U
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BU of 4l5u by Molmil
The structural implications of the secondary CO2 binding pocket in human carbonic anhydrase II
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION
著者Boone, C.D, Gill, S, McKenna, R.
登録日2013-06-11
公開日2014-04-30
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structural, catalytic and stabilizing consequences of aromatic cluster variants in human carbonic anhydrase II.
Arch.Biochem.Biophys., 539, 2013
4R5A
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BU of 4r5a by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
分子名称: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ...
著者Mahon, B.P, McKenna, R.
登録日2014-08-20
公開日2014-10-15
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
4L5V
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BU of 4l5v by Molmil
The structural implications of the secondary CO2 binding pocket in human carbonic anhydrase II
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION
著者Boone, C.D, Gill, S, McKenna, R.
登録日2013-06-11
公開日2014-04-30
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structural, catalytic and stabilizing consequences of aromatic cluster variants in human carbonic anhydrase II.
Arch.Biochem.Biophys., 539, 2013
4R5B
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BU of 4r5b by Molmil
Human Carbonic Anhydrase II in Complex with a Carbohydrate-Based Sulfamate
分子名称: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ...
著者Mahon, B.P, McKenna, R.
登録日2014-08-20
公開日2014-10-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献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
分子名称: 4-(4-sulfamoyl-phenoxy)-butylammonium, BICARBONATE ION, Carbonic anhydrase 2, ...
著者Bozdag, M, Pinard, M.A, Carta, F, Masini, E, Scozzafava, A, Mckenna, R, Supuran, C.T.
登録日2014-09-25
公開日2015-04-15
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.631 Å)
主引用文献A class of 4-sulfamoylphenyl-omega-aminoalkyl ethers with effective carbonic anhydrase inhibitory action and antiglaucoma effects.
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
分子名称: (1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-D-galactitol, Carbonic anhydrase 2, GLYCEROL, ...
著者Mahon, B.P, McKenna, R.
登録日2014-08-20
公開日2014-10-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献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
分子名称: Carbonic anhydrase 2, ZINC ION, tert-butyl 4-(4-sulfamoylphenoxy)butylcarbamate
著者Bozdag, M, Pinard, M.A, Carta, F, Masini, E, Scozzafava, A, Mckenna, R, Supuran, C.T.
登録日2014-09-25
公開日2015-04-15
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.645 Å)
主引用文献A class of 4-sulfamoylphenyl-omega-aminoalkyl ethers with effective carbonic anhydrase inhibitory action and antiglaucoma effects.
J.Med.Chem., 57, 2014
4RIU
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BU of 4riu by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Saccharin-Based Inhibitor
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
著者Mahon, B.P, McKenna, R.
登録日2014-10-07
公開日2015-02-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.651 Å)
主引用文献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
分子名称: 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ...
著者Mahon, B.P, McKenna, R.
登録日2014-10-07
公開日2015-02-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.631 Å)
主引用文献Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors.
Bioorg.Med.Chem., 23, 2015
6BBS
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BU of 6bbs by Molmil
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide
分子名称: (+)-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
著者Kovalevsky, A, Aggarwal, M, McKenna, R.
登録日2017-10-19
公開日2018-02-28
最終更新日2024-03-13
実験手法NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
主引用文献"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
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BU of 6bcc by Molmil
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with ethoxzolamide
分子名称: 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Kovalevsky, A, McKenna, R, Aggarwal, M.
登録日2017-10-20
公開日2018-02-28
最終更新日2023-10-04
実験手法NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
主引用文献"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
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BU of 6bc9 by Molmil
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with dorzolamide
分子名称: (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
著者Kovalevsky, A, McKenna, R, Aggarwal, M.
登録日2017-10-20
公開日2018-02-28
最終更新日2023-10-04
実験手法NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
主引用文献"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
6BJ5
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BU of 6bj5 by Molmil
Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1)
分子名称: 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, ...
著者Mahon, B.P, Lomelino, C.L, McKenna, R.
登録日2017-11-05
公開日2018-11-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1)
To Be Published

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件を2024-06-05に公開中

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