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
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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
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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
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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
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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
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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
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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
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6CJN
 | | Crystal Structure of Chalcone Isomerase from Medicago Sativa with the G95T mutation | | Descriptor: | Chalcone--flavonone isomerase 1, SULFATE ION | | Authors: | Burke, J.R, La Clair, J.J, Philippe, R.N, Pabis, A, Jez, J.M, Cortina, G, Kaltenbach, M, Bowman, M.E, Woods, K.B, Nelson, A.T, Tawfik, D.S, Kamerlin, S.C.L, Noel, J.P. | | Deposit date: | 2018-02-26 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Bifunctional Substrate Activation via an Arginine Residue Drives Catalysis in Chalcone Isomerases
Acs Catalysis, 2019
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6MS8
 | | Crystal Structure of Chalcone Isomerase from Medicago Truncatula Complexed with (2S) Naringenin | | Descriptor: | Chalcone-flavonone isomerase family protein, NARINGENIN | | Authors: | Burke, J.R, La Clair, J.J, Philippe, R.N, Pabis, A, Jez, J.M, Cortina, G, Kaltenbach, M, Bowman, M.E, Woods, K.B, Nelson, A.T, Tawfik, D.S, Kamerlin, S.C.L, Noel, J.P. | | Deposit date: | 2018-10-16 | | Release date: | 2019-08-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Bifunctional Substrate Activation via an Arginine Residue Drives Catalysis in Chalcone Isomerases
Acs Catalysis, 2019
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6BJ5
 | | Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1) | | Descriptor: | 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, ... | | Authors: | Mahon, B.P, Lomelino, C.L, McKenna, R. | | Deposit date: | 2017-11-05 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1)
To Be Published
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6TWW
 | | Variant W229D/F290W-19 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) | | Descriptor: | ACETATE ION, Beta-Lactamase (GNCA4), FORMIC ACID, ... | | Authors: | Gavira, J.A, Risso, V, Sanchez-Ruiz, J.M, Romero-Rivera, A, Kamerlin, S.C.L. | | Deposit date: | 2020-01-13 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Enhancing ade novoenzyme activity by computationally-focused ultra-low-throughput screening.
Chem Sci, 11, 2020
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6TXD
 | | Variant W229D/F290W-12 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) | | Descriptor: | ACETATE ION, Beta lactamase (GNCA4-12), FORMIC ACID, ... | | Authors: | Gavira, J.A, Risso, V, Sanchez-Ruiz, J.M, Romero-Rivera, A, Kamerlin, S.C.L. | | Deposit date: | 2020-01-14 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Enhancing ade novoenzyme activity by computationally-focused ultra-low-throughput screening.
Chem Sci, 11, 2020
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6UGQ
 | | Human Carbonic Anhydrase IX-mimic complexed with SB4-206 | | Descriptor: | 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase IX-mimic, ZINC ION | | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | | Deposit date: | 2019-09-26 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.305 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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6U4T
 | | Carbonic anhydrase 9 in complex with SB4197 | | Descriptor: | 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | | Deposit date: | 2019-08-26 | | Release date: | 2020-01-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.356 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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6UH0
 | | Human Carbonic Anhydrase 2 in complex with SB4-202 | | Descriptor: | 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | | Deposit date: | 2019-09-26 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.306 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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6UGR
 | | Human Carbonic Anhydrase 2 complexed with SB4-208 | | Descriptor: | 7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | | Deposit date: | 2019-09-26 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.307 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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6TY6
 | | Variant W229D/F290W-2 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) bound to 5(6)-nitrobenzotriazole (TS-analog) | | Descriptor: | 6-NITROBENZOTRIAZOLE, ACETATE ION, Beta lactamase (GNCA4-2), ... | | Authors: | Gavira, J.A, Risso, V, Sanchez-Ruiz, J.M, Romero-Rivera, A, Kamerlin, S.C.L, Ortega-Munoz, M, Santoyo-Gonzalez, F. | | Deposit date: | 2020-01-15 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Enhancing ade novoenzyme activity by computationally-focused ultra-low-throughput screening.
Chem Sci, 11, 2020
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6U4Q
 | | Carbonic anhydrase 2 in complex with SB4197 | | Descriptor: | 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | | Deposit date: | 2019-08-26 | | Release date: | 2020-01-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.306 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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6UGZ
 | | Human Carbonic Anhydrase IX-mimic complexed with SB4-208 | | Descriptor: | 7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase IX-mimic, ZINC ION | | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | | Deposit date: | 2019-09-26 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.306 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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6UGO
 | | Human Carbonic Anhydrase IX-mimic complexed with SB4-205 | | Descriptor: | 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, CITRIC ACID, Carbonic anhydrase IX-mimic, ... | | Authors: | Murray, A.B, McKenna, R, Lomelino, C.L. | | Deposit date: | 2019-09-26 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.457 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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6UGP
 | | Human Carbonic Anhydrase 2 complexed with SB4-206 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ... | | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | | Deposit date: | 2019-09-26 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.306 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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4ITD
 | | Structures of DNA duplexes containing O6-carboxymethylguanine, a lesion associated with gastrointestinal cancer, reveal a mechanism for inducing transition mutation | | Descriptor: | 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*GP*(C6G)P*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | | Authors: | Zhang, F, Suzuki, K, Tsunoda, M, Wilkinson, O, Millington, C.L, Williams, D.M, Morishita, E.C, Takenaka, A. | | Deposit date: | 2013-01-18 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structures of DNA duplexes containing O6-carboxymethylguanine, a lesion associated with gastrointestinal cancer, reveal a mechanism for inducing pyrimidine transition mutations
Nucleic Acids Res., 41, 2013
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1P5X
 | | STRUCTURE OF THE D55N MUTANT OF PHOSPHOLIPASE C FROM BACILLUS CEREUS | | Descriptor: | Phospholipase C, ZINC ION | | Authors: | Antikainen, N.M, Monzingo, A.F, Franklin, C.L, Robertus, J.D, Martin, S.F. | | Deposit date: | 2003-04-28 | | Release date: | 2003-09-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Using X-ray crystallography of the Asp55Asn mutant of the phosphatidylcholine-preferring phospholipase C from Bacillus cereus to support the mechanistic role of Asp55 as the general base.
Arch.Biochem.Biophys., 417, 2003
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1P6E
 | | STRUCTURE OF THE D55N MUTANT OF PHOSPHOLIPASE C FROM BACILLUS CEREUS IN COMPLEX WITH 1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE | | Descriptor: | 1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE, Phospholipase C, ZINC ION | | Authors: | Antikainen, N.M, Monzingo, A.F, Franklin, C.L, Robertus, J.D, Martin, S.F. | | Deposit date: | 2003-04-29 | | Release date: | 2003-09-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Using X-ray crystallography of the Asp55Asn mutant of the phosphatidylcholine-preferring phospholipase C from Bacillus cereus to support the mechanistic role of Asp55 as the general base.
Arch.Biochem.Biophys., 417, 2003
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1RCV
 | | Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV1 | | Descriptor: | [3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NITRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPERAZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE, cholera toxin B protein (CTB) | | Authors: | Pickens, J.C, Mitchell, D.D, Liu, J, Tan, X, Zhang, Z, Verlinde, C.L, Hol, W.G, Fan, E. | | Deposit date: | 2003-11-04 | | Release date: | 2004-10-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Nonspanning bivalent ligands as improved surface receptor binding inhibitors of the cholera toxin B pentamer.
Chem.Biol., 11, 2004
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