8FQX
 
 | | Carbonic Anhydrase II in complex with the alkyl ureas 3g | | Descriptor: | 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Combs, J.E, McKenna, R. | | Deposit date: | 2023-01-06 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.496 Å) | | Cite: | New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
|
|
8FQZ
 | | Carbonic Anhydrase II in complex with the alkyl urea 3j | | Descriptor: | 4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Combs, J.C, McKenna, R. | | Deposit date: | 2023-01-06 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.467 Å) | | Cite: | New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
|
|
8FR1
 | | Carbonic Anhydrase IX in complex with the alkyl urea compound 3g | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ... | | Authors: | Combs, J.C, McKenna, R. | | Deposit date: | 2023-01-06 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
|
|
8FQY
 | | Carbonic Anhydrase II in complex with the alkyl urea 3h | | Descriptor: | 4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Combs, J.C, McKenna, R. | | Deposit date: | 2023-01-06 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.466 Å) | | Cite: | New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
|
|
8FR2
 | |
8FR4
 | |
4M2U
 | | Carbonic Anhydrase II 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, ZINC ION | | Authors: | Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
|
|
8UH4
 | |
4N16
 | | Structure of cholate bound to human carbonic anhydrase II | | Descriptor: | CHOLIC ACID, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Boone, C.D, McKenna, R. | | Deposit date: | 2013-10-03 | | Release date: | 2014-06-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structural elucidation of the hormonal inhibition mechanism of the bile acid cholate on human carbonic anhydrase II.
Acta Crystallogr.,Sect.D, 70, 2014
|
|
2FNM
 | | Activation of human carbonic anhdyrase II by exogenous proton donors | | Descriptor: | ZINC ION, carbonic anhydrase 2 | | Authors: | Bhatt, D, Fisher, S.Z, Tu, C, McKenna, R, Silverman, D.N. | | Deposit date: | 2006-01-11 | | Release date: | 2006-11-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Location of binding sites in small molecule rescue of human carbonic anhydrase II.
Biophys.J., 92, 2007
|
|
2FNN
 | | Activation of human carbonic anhydrase II by exogenous proton donors | | Descriptor: | 4-METHYLIMIDAZOLE, Carbonic Anhydrase 2, ZINC ION | | Authors: | Bhatt, D, Fisher, S.Z, Tu, C, McKenna, R, Silverman, D.N. | | Deposit date: | 2006-01-11 | | Release date: | 2006-11-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Location of binding sites in small molecule rescue of human carbonic anhydrase II.
Biophys.J., 92, 2007
|
|
2FNK
 | | Activation of Human Carbonic Anhydrase II by exogenous proton donors | | Descriptor: | Carbonic anhydrase 2, ZINC ION | | Authors: | Bhatt, D, Fisher, S.Z, Tu, C, McKenna, R, Silverman, D.N. | | Deposit date: | 2006-01-11 | | Release date: | 2006-11-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Location of binding sites in small molecule rescue of human carbonic anhydrase II.
Biophys.J., 92, 2007
|
|
2HFW
 | | Structural and kinetic analysis of proton shuttle residues in the active site of human carbonic anhydrase III | | Descriptor: | Carbonic anhydrase 3, ZINC ION | | Authors: | Elder, I, Fisher, S.Z, Laipis, P.J, Tu, C.K, McKenna, R, Silverman, D.N. | | Deposit date: | 2006-06-26 | | Release date: | 2007-05-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and kinetic analysis of proton shuttle residues in the active site of human carbonic anhydrase III.
Proteins, 68, 2007
|
|
8DJ9
 | | Carbonic Anhydrase II in complex with Ibuprofen | | Descriptor: | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, ... | | Authors: | Combs, J.C, McKenna, R, Andring, J.T. | | Deposit date: | 2022-06-30 | | Release date: | 2022-11-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Ibuprofen: a weak inhibitor of carbonic anhydrase II.
Acta Crystallogr.,Sect.F, 78, 2022
|
|
5KQY
 | | 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
|
|
4ZWZ
 | | 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
|
|
5KR1
 | | 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
|
|
5KQX
 | | Protease E35D-SQV | | 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, Protease E35D-SQV | | 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 (2.4 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
|
|
4ZWX
 | | 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
|
|
8EM3
 | |
5WG7
 | | Human Carbonic Anhydrase II complexed with AceK | | Descriptor: | Acesulfame, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Murray, A.B, Lomelino, C.L, Supuran, C.T, McKenna, R. | | Deposit date: | 2017-07-13 | | Release date: | 2018-02-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | "Seriously Sweet": Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms.
J. Med. Chem., 61, 2018
|
|
5WGP
 | | Human Carbonic Anhydrase IX-mimic complexed with AceK | | Descriptor: | Acesulfame, Carbonic anhydrase 2, ZINC ION | | Authors: | Murray, A.B, Lomelino, C.L, Supuran, C.T, McKenna, R. | | Deposit date: | 2017-07-14 | | Release date: | 2018-02-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | "Seriously Sweet": Acesulfame K Exhibits Selective Inhibition Using Alternative Binding Modes in Carbonic Anhydrase Isoforms.
J. Med. Chem., 61, 2018
|
|
4ZWY
 | | 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
 | | 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
 | | 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
|
|
