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5EIJ
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CARBONIC ANHYDRASE II IN COMPLEX WITH SULFONAMIDE INHIBITOR
分子名称:Carbonic anhydrase 2, ZINC ION, 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea, ...
著者Lomelino, C.L., Mahon, B.P., McKenna, R.
登録日2015-10-29
公開日2016-11-09
最終更新日2018-09-05
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献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
5KQX
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PROTEASE E35D-SQV
分子名称:Protease E35D-SQV, (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
著者Liu, Z., Poole, K.M., Mahon, B.P., McKenna, R., Fanucci, G.E.
登録日2016-07-06
公開日2016-09-21
最終更新日2017-09-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献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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PROTEASE E35D-DRV
分子名称:Protease E35D-DRV, (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
著者Liu, Z., Poole, K.M., Mahon, B.P., McKenna, R., Fanucci, G.E.
登録日2016-07-06
公開日2016-09-21
最終更新日2017-09-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
5KQZ
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PROTEASE E35D-CAP2
分子名称:Protease, N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide
著者Liu, Z., Poole, K.M., Mahon, B.P., McKenna, R., Fanucci, G.E.
登録日2016-07-06
公開日2016-09-21
最終更新日2017-09-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献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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PROTEASE E35D-APV
分子名称:Protease E35D-APV, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER, GLYCEROL
著者Liu, Z., Poole, K.M., Mahon, B.P., McKenna, R., Fanucci, G.E.
登録日2016-07-06
公開日2016-09-21
最終更新日2017-09-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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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PROTEASE PR5-DRV
分子名称:Protease PR5-DRV, (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
著者Liu, Z., Poole, K.M., Mahon, B.P., McKenna, R., Fanucci, G.E.
登録日2016-07-06
公開日2016-09-21
最終更新日2017-09-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
5KR2
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PROTEASE PR5-SQV
分子名称:Protease PR5-SQV, (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
著者Liu, Z., Poole, K.M., Mahon, B.P., McKenna, R., Fanucci, G.E.
登録日2016-07-06
公開日2016-09-21
最終更新日2017-09-20
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
5SZ0
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CARBONIC ANHYDRASE II IN COMPLEX WITH 4-(PHENYL)-BENZENESULFONAMIDE
分子名称:Carbonic anhydrase 2, ZINC ION, DIMETHYL SULFOXIDE, ...
著者Bhatt, A., Mahon, B.P., Cornelio, B., McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2017-09-27
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ1
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CARBONIC ANHYDRASE II IN COMPLEX WITH 4-(2-METHYLPHENYL)-BENZENESULFONAMIDE
分子名称:Carbonic anhydrase 2, ZINC ION, GLYCEROL, ...
著者Bhatt, A., Mahon, B.P., Cornelio, B., McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2017-02-01
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ2
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CARBONIC ANHYDRASE II IN COMPLEX WITH 4-(3-FORMYLPHENYL)-BENZENESULFONAMIDE
分子名称:Carbonic anhydrase 2, ZINC ION, DIMETHYL SULFOXIDE, ...
著者Bhatt, A., Mahon, B.P., Cornelio, B., McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2017-02-01
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ3
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CARBONIC ANHYDRASE II IN COMPLEX WITH 4-(3-QUINOLINYL)-BENZENESULFONAMIDE
分子名称:Carbonic anhydrase 2, ZINC ION, DIMETHYL SULFOXIDE, ...
著者Bhatt, A., Mahon, B.P., Cornelio, B., McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2017-02-01
実験手法X-RAY DIFFRACTION (1.689 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ4
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CARBONIC ANHYDRASE IX-MIMIC IN COMPLEX WITH 4-(PHENYL)-BENZENESULFONAMIDE
分子名称:Carbonic anhydrase 2, ZINC ION, DIMETHYL SULFOXIDE, ...
著者Bhatt, A., Mahon, B.P., Cornelio, B., McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2017-09-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ5
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CARBONIC ANHYDRASE IX-MIMIC IN COMPLEX WITH 4-(2-METHYLPHENYL)-BENZENESULFONAMIDE
分子名称:Carbonic anhydrase 2, ZINC ION, DIMETHYL SULFOXIDE, ...
著者Bhatt, A., Mahon, B.P., Cornelio, B., McKenna, R.
登録日2016-08-12
公開日2016-12-28
最終更新日2017-02-01
実験手法X-RAY DIFFRACTION (1.274 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ6
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CARBONIC ANHYDRASE IX-MIMIC IN COMPLEX WITH 4-(3-FORMYLPHENYL)-BENZENESULFONAMIDE
分子名称:Carbonic anhydrase 2, ZINC ION, 4-(3-formylphenyl)-benzenesulfonamide, ...
著者Bhatt, A., Mahon, B.P., Cornelio, B., McKenna, R.
登録日2016-08-12
公開日2016-12-28
最終更新日2017-02-01
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ7
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CARBONIC ANHYDRASE IX-MIMIC IN COMPLEX WITH 4-(3-QUINOLINYL)-BENZENESULFONAMIDE
分子名称:Carbonic anhydrase 2, ZINC ION, 4-(3-quinolinyl)-benzenesulfonamide, ...
著者Bhatt, A., Mahon, B.P., Cornelio, B., McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2017-02-01
実験手法X-RAY DIFFRACTION (1.776 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5T84
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HIV-1 PROTEASE, UNBOUND SUBTYPE B L63P CONSTRUCT
分子名称:Protease
著者Liu, Z., Norell, J., Mahon, B., Poole, K., McKenna, R., Fanucci, G.
登録日2016-09-06
公開日2017-09-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Single mutation, L63P, capable of shutting down the flaps of HIV-1 protease
To Be Published
5W8B
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CARBONIC ANHYDRASE II IN COMPLEX WITH ACTIVATING HISTAMINE PYRIDINIUM DERIVATIVE
分子名称:Carbonic anhydrase 2, ZINC ION, Hexafluorophosphate anion, ...
著者Bhatt, A., Ilies, M., McKenna, R.
登録日2017-06-21
公開日2018-05-30
最終更新日2018-08-08
実験手法X-RAY DIFFRACTION (1.601 Å)
主引用文献Crystal Structure of Carbonic Anhydrase II in Complex with an Activating Ligand: Implications in Neuronal Function.
Mol. Neurobiol., 55, 2018
5WG7
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HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH ACEK
分子名称:Carbonic anhydrase 2, Acesulfame, ZINC ION, ...
著者Murray, A.B., Lomelino, C.L., Supuran, C.T., McKenna, R.
登録日2017-07-13
公開日2018-02-07
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献"Seriously Sweet": Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms.
J. Med. Chem., 61, 2018
5WGP
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HUMAN CARBONIC ANHYDRASE IX-MIMIC COMPLEXED WITH ACEK
分子名称:Carbonic anhydrase 2, ZINC ION, Acesulfame
著者Murray, A.B., Lomelino, C.L., Supuran, C.T., McKenna, R.
登録日2017-07-14
公開日2018-02-07
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献"Seriously Sweet": Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms.
J. Med. Chem., 61, 2018
6BBS
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JOINT X-RAY/NEUTRON STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH BRINZOLAMIDE
分子名称:Carbonic anhydrase 2, ZINC ION, (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
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2018-03-21
実験手法X-RAY DIFFRACTION (2 Å), NEUTRON 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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JOINT X-RAY/NEUTRON STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH DORZOLAMIDE
分子名称:Carbonic anhydrase 2, ZINC ION, (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
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2018-04-25
実験手法X-RAY DIFFRACTION (1.8 Å), NEUTRON 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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JOINT X-RAY/NEUTRON STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH ETHOXZOLAMIDE
分子名称:Carbonic anhydrase 2, ZINC ION, 6-ethoxy-1,3-benzothiazole-2-sulfonamide
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2018-03-21
実験手法X-RAY DIFFRACTION (1.8 Å), NEUTRON 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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STRUCTURE OF THE CLINICALLY USED MYXOMAVIRAL SERINE PROTEASE INHIBITOR 1 (SERP-1)
分子名称:Serine proteinase inhibitor 1, N-ACETYL-D-GLUCOSAMINE, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL
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2019-02-20
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
6CJV
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CARBONIC ANHYDRASE IX-MIMIC IN COMPLEX WITH SUCRALOSE
分子名称:Carbonic anhydrase 2, ZINC ION, 1,6-dichloro-1,6-dideoxy-alpha-L-sorbofuranosyl 4-chloro-4-deoxy-beta-D-galactopyranoside
著者Lomelino, C.L., Murray, A.B., McKenna, R.
登録日2018-02-26
公開日2018-08-08
実験手法X-RAY DIFFRACTION (1.547 Å)
主引用文献Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose.
ACS Med Chem Lett, 9, 2018
6D2J
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BETA CARBONIC ANHYDRASE IN COMPLEX WITH THIOCYANATE
分子名称:Carbonic anhydrase, ZINC ION, THIOCYANATE ION, ...
著者Murray, A., Aggarwal, M., Pinard, M., McKenna, R.
登録日2018-04-13
公開日2018-09-05
最終更新日2018-10-24
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018