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8AA6
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CAII in complex with meta-carboran-propylsulfonamid
分子名称: Carbonic anhydrase 2, ZINC ION, meta-carboran-propylsulfonamid
著者Brynda, J, Rezacova, P, Kugler, M.
登録日2022-06-30
公開日2023-05-10
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献B-H⋯ pi and C-H⋯ pi interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides.
Phys Chem Chem Phys, 25, 2023
2W2J
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BU of 2w2j by Molmil
Crystal structure of the human carbonic anhydrase related protein VIII
分子名称: CARBONIC ANHYDRASE-RELATED PROTEIN, CHLORIDE ION, GLYCEROL, ...
著者Kramm, A, Muniz, J.R.C, Picaud, S.S, von Delft, F, Pilka, E.S, Yue, W.W, King, O.N.F, Kochan, G, Pike, A.C.W, Filippakopoulos, P, Arrowsmith, C, Wikstrom, M, Edwards, A, Bountra, C, Oppermann, U.
登録日2008-10-31
公開日2009-02-03
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal Structure of Human Carbonic Anhydrase-Related Protein Viii Reveals the Basis for Catalytic Silencing.
Proteins, 76, 2009
8BOE
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BU of 8boe by Molmil
Human Carbonic Anhydrase I in complex with (S)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide
分子名称: 1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2022-11-15
公開日2023-11-29
最終更新日2024-06-12
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献First-in-Class Dual Hybrid Carbonic Anhydrase Inhibitors and Transient Receptor Potential Vanilloid 1 Agonists Revert Oxaliplatin-Induced Neuropathy.
J.Med.Chem., 66, 2023
8BJX
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BU of 8bjx by Molmil
Crystal structure of human Carbonic anhydrase II in complex with (R)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide
分子名称: 1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Angeli, A, Ferraroni, M.
登録日2022-11-08
公開日2023-11-22
実験手法X-RAY DIFFRACTION (1.283 Å)
主引用文献Crystal structure of human Carbonic anhydrase II in complex with (R)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide
To Be Published
2WD2
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BU of 2wd2 by Molmil
A chimeric microtubule disruptor with efficacy on a taxane resistant cell line
分子名称: 7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate, CARBONIC ANHYDRASE 2, FORMIC ACID, ...
著者Leese, M.P, Jourdan, F.L, Kimberley, M.R, Cozier, G.E, Regis-Lydi, S, Foster, P.A, Newman, S.P, Thiyagarajan, N, Acharya, K.R, Ferrandis, E, Purohit, A, Reed, M.J, Potter, B.V.L.
登録日2009-03-19
公開日2010-03-31
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Chimeric Microtubule Disruptors.
Chem.Commun.(Camb.), 46, 2010
8CDZ
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BU of 8cdz by Molmil
human carbonic anhydrase I complexed with 4-(3-butylureido)benzenesulfonamide
分子名称: 1-butyl-3-(4-sulfamoylphenyl)urea, Carbonic anhydrase 1, DIMETHYL SULFOXIDE, ...
著者Angeli, A, Ferraroni, M.
登録日2023-02-01
公開日2024-02-21
最終更新日2024-09-04
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Ureidobenzenesulfonamides as Selective Carbonic Anhydrase I, IX, and XII Inhibitors.
Molecules, 28, 2023
8CA2
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BU of 8ca2 by Molmil
ENGINEERING THE HYDROPHOBIC POCKET OF CARBONIC ANHYDRASE II
分子名称: CARBONIC ANHYDRASE II, MERCURY (II) ION, ZINC ION
著者Alexander, R.S, Christianson, D.W.
登録日1991-07-09
公開日1992-07-15
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Engineering the hydrophobic pocket of carbonic anhydrase II.
Biochemistry, 30, 1991
8C0Q
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BU of 8c0q by Molmil
Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative.
分子名称: (4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide, Carbonic anhydrase 2, ZINC ION
著者Alterio, V, De Simone, G, Esposito, D.
登録日2022-12-19
公開日2023-03-08
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors.
Biology (Basel), 12, 2023
8C0R
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BU of 8c0r by Molmil
Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative.
分子名称: Carbonic anhydrase 2, ZINC ION, bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
著者Alterio, V, De Simone, G, Esposito, D.
登録日2022-12-19
公開日2023-03-08
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors.
Biology (Basel), 12, 2023
2X7S
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BU of 2x7s by Molmil
Structures of human carbonic anhydrase II inhibitor complexes reveal a second binding site for steroidal and non-steroidal inhibitors.
分子名称: (13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL SULFAMATE, CARBONIC ANHYDRASE 2, GLYCEROL, ...
著者Cozier, G.E, Leese, M.P, Lloyd, M.D, Baker, M.D, Thiyagarajan, N, Acharya, K.R, Potter, B.V.L.
登録日2010-03-03
公開日2010-03-31
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Structures of Human Carbonic Anhydrase II/Inhibitor Complexes Reveal a Second Binding Site for Steroidal and Nonsteroidal Inhibitors.
Biochemistry, 49, 2010
5W8B
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BU of 5w8b by Molmil
Carbonic anhydrase II in complex with activating histamine pyridinium derivative
分子名称: 1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium, Carbonic anhydrase 2, GLYCEROL, ...
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2023-10-04
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: Acesulfame, Carbonic anhydrase 2, GLYCEROL, ...
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2024-03-13
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
5WLU
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BU of 5wlu by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
分子名称: 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic Anhydrase IX-mimic, ZINC ION
著者Lomelino, C.L, Andring, J.T, McKenna, R.
登録日2017-07-27
公開日2018-08-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
To Be Published
5WLT
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BU of 5wlt by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
分子名称: 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Lomelino, C.L, Andring, J.T, McKenna, R.
登録日2017-07-27
公開日2018-08-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
5Y2S
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BU of 5y2s by Molmil
7.0 atm CO2-pressurized human carbonic anhydrase II
分子名称: CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ...
著者Kim, C.U, Park, S.Y.
登録日2017-07-27
公開日2018-02-14
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (0.9 Å)
主引用文献Active-site solvent replenishment observed during human carbonic anhydrase II catalysis.
IUCrJ, 5, 2018
5WLV
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BU of 5wlv by Molmil
Carbonic Anhydrase II in complex with aryloxy-2-hydroxypropylammine sulfonamide
分子名称: 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Lomelino, C.L, Andring, J.T, McKenna, R.
登録日2017-07-27
公開日2018-08-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
5WLR
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BU of 5wlr by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
分子名称: 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic Anhydrase IX-mimic, GLYCEROL, ...
著者Lomelino, C.L, Andring, J.T, McKenna, R.
登録日2017-07-27
公開日2018-08-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
To Be Published
5YUK
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BU of 5yuk by Molmil
CO2 release in human carbonic anhydrase II crystals: reveal histidine 64 and solvent dynamics
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION
著者Kim, C.U, Park, S.Y, McKenna, R.
登録日2017-11-22
公開日2018-08-01
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Tracking solvent and protein movement during CO2 release in carbonic anhydrase II crystals.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
5YUI
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BU of 5yui by Molmil
CO2 release in human carbonic anhydrase II crystals: reveal histidine 64 and solvent dynamics
分子名称: CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ...
著者Kim, C.U, Park, S.Y, McKenna, R.
登録日2017-11-22
公開日2018-08-01
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Tracking solvent and protein movement during CO2 release in carbonic anhydrase II crystals.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
5WGP
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BU of 5wgp by Molmil
Human Carbonic Anhydrase IX-mimic complexed with AceK
分子名称: Acesulfame, Carbonic anhydrase 2, ZINC ION
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2024-03-13
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
5WEX
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BU of 5wex by Molmil
Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors
分子名称: 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Angeli, A, Tanini, D, Peat, T.S, Di Cesare Mannelli, L, Bartolucci, G, Capperucci, A, Ghelardini, C, Supuran, C.T, Carta, F.
登録日2017-07-10
公開日2017-10-11
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors.
ACS Med Chem Lett, 8, 2017
5Y2R
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2.5 atm CO2-pressurized human carbonic anhydrase II
分子名称: CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ...
著者Kim, C.U, Park, S.Y.
登録日2017-07-27
公開日2018-02-14
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Active-site solvent replenishment observed during human carbonic anhydrase II catalysis.
IUCrJ, 5, 2018
5YUJ
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BU of 5yuj by Molmil
CO2 release in human carbonic anhydrase II crystals: reveal histidine 64 and solvent dynamics
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION
著者Kim, C.U, Park, S.Y, McKenna, R.
登録日2017-11-22
公開日2018-08-01
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Tracking solvent and protein movement during CO2 release in carbonic anhydrase II crystals.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
1BV3
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BU of 1bv3 by Molmil
HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH UREA
分子名称: 4-(HYDROXYMERCURY)BENZOIC ACID, PROTEIN (CARBONIC ANHYDRASE II), UREA, ...
著者Briganti, F, Mangani, S, Scozzafava, A, Vernaglione, G, Supuran, C.T.
登録日1998-09-22
公開日1999-09-28
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Carbonic anhydrase catalyzes cyanamide hydration to urea: is it mimicking the physiological reaction?
J.Biol.Inorg.Chem., 4, 1999
1JD0
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CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN CARBONIC ANHYDRASE XII COMPLEXED WITH ACETAZOLAMIDE
分子名称: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, CARBONIC ANHYDRASE XII, ZINC ION
著者Whittington, D.A, Waheed, A, Ulmasov, B, Shah, G.N, Grubb, J.H, Sly, W.S, Christianson, D.W.
登録日2001-06-11
公開日2001-08-17
最終更新日2011-11-16
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure of the dimeric extracellular domain of human carbonic anhydrase XII, a bitopic membrane protein overexpressed in certain cancer tumor cells.
Proc.Natl.Acad.Sci.USA, 98, 2001

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