6D1M
| Design, synthesis, and X-ray of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects | Descriptor: | 4-(cyclohexylselanyl)benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Peat, T.S, Angeli, A, di Cesare Mannelli, L, Micheli, L, Ghelardini, C, Supuran, C.T. | Deposit date: | 2018-04-12 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Design, synthesis and X-ray crystallography of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects. Eur J Med Chem, 154, 2018
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6C7X
| Carbonic anhydrase 2 in complex with 2-chloro-5'-O-sulfamoyladenosine | Descriptor: | 2-chloro-5'-O-sulfamoyladenosine, Carbonic anhydrase 2, SODIUM ION, ... | Authors: | Peat, T.S, Mujumdar, P, Poulsen, S.A. | Deposit date: | 2018-01-23 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Synthesis, structure and bioactivity of primary sulfamate-containing natural products. Bioorg. Med. Chem. Lett., 28, 2018
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5TJR
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5U0G
| Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione, 1,2-ETHANEDIOL, Carbonic anhydrase 2, ... | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-23 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5U0D
| Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-23 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5U0V
| E. coli dihydropteroate synthase complexed with 6-methylamino-5-nitrosoisocytosine | Descriptor: | 2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one, ACETIC ACID, Dihydropteroate synthase, ... | Authors: | Peat, T.S, Dennis, M.L, Swarbrick, J.D. | Deposit date: | 2016-11-27 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
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5U0F
| Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one, Carbonic anhydrase 2, ZINC ION | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-23 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5TY1
| Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, SODIUM ION, ... | Authors: | Peat, T.S. | Deposit date: | 2016-11-18 | Release date: | 2017-10-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5TY9
| Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-18 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5TY8
| Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-18 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5U0E
| Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one, 1,2-ETHANEDIOL, Carbonic anhydrase 2, ... | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-23 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5VGY
| Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5S)-5-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-2-sulfanylideneimidazolidin-4-one, Carbonic anhydrase 2, SODIUM ION, ... | Authors: | Peat, T.S. | Deposit date: | 2017-04-11 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5ULN
| Synthesis of novel seleno ureido containing compounds as SLC-0111 analogs. Investigations on carbonic anhydrases activity, glutathione peroxidase and X-ray crystallography | Descriptor: | 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Peat, T.S, Angeli, A, Tanini, D, Bartolucci, G, Capperucci, A, Supuran, C.T, Carta, F. | Deposit date: | 2017-01-25 | Release date: | 2017-10-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors. ACS Med Chem Lett, 8, 2017
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5UMC
| Synthesis of novel seleno ureido containing compounds as SLC-0111 analogs. Investigations on carbonic anhydrases activity, glutathione peroxidase and X-ray crystallography | Descriptor: | Carbonic anhydrase 2, GLYCEROL, UNKNOWN LIGAND, ... | Authors: | Peat, T.S, Angeli, A, Tanini, D, Bartolucci, G, Capperucci, A, Supuran, C.T, Carta, F. | Deposit date: | 2017-01-26 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors. ACS Med Chem Lett, 8, 2017
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5TYA
| Identification of a New Zinc Binding Chemotype by Fragment Screening | Descriptor: | (5R)-5-phenyl-1,3-thiazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | Deposit date: | 2016-11-18 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5TI8
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5HY2
| Structure-function analysis of functionally diverse members of the cyclic amide hydrolase family of Toblerone fold enzymes | Descriptor: | Ring-opening amidohydrolase | Authors: | Peat, T.S, Balotra, S, Wilding, M, Newman, J, Scott, C. | Deposit date: | 2016-02-01 | Release date: | 2017-02-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | High-Resolution X-Ray Structures of Two Functionally Distinct Members of the Cyclic Amide Hydrolase Family of Toblerone Fold Enzymes. Appl. Environ. Microbiol., 83, 2017
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5HWE
| high resolution structure of barbiturase | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Barbiturase, MAGNESIUM ION, ... | Authors: | Peat, T.S, Scott, C. | Deposit date: | 2016-01-29 | Release date: | 2017-02-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | High-Resolution X-Ray Structures of Two Functionally Distinct Members of the Cyclic Amide Hydrolase Family of Toblerone Fold Enzymes. Appl. Environ. Microbiol., 83, 2017
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5HXZ
| Structure-function analysis of functionally diverse members of the cyclic amide hydrolase family of Toblerone fold enzymes | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Barbiturase, CHLORIDE ION, ... | Authors: | Peat, T.S, Balotra, S, Wilding, M, Newman, J, Scott, C. | Deposit date: | 2016-01-31 | Release date: | 2017-02-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | High-Resolution X-Ray Structures of Two Functionally Distinct Members of the Cyclic Amide Hydrolase Family of Toblerone Fold Enzymes. Appl. Environ. Microbiol., 83, 2017
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5HXU
| Structure-function analysis of functionally diverse members of the cyclic amide hydrolase family of Toblerone fold enzymes | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Barbiturase, CHLORIDE ION, ... | Authors: | Peat, T.S, Balotra, S, Wilding, M, Newman, J, Scott, C. | Deposit date: | 2016-01-31 | Release date: | 2017-02-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | High-Resolution X-Ray Structures of Two Functionally Distinct Members of the Cyclic Amide Hydrolase Family of Toblerone Fold Enzymes. Appl. Environ. Microbiol., 83, 2017
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5HY1
| high resolution structure of barbiturase | Descriptor: | 1,3,5-triazine-2,4,6-triol, Barbiturase, CHLORIDE ION, ... | Authors: | Peat, T.S, Scott, C, Balotra, S, Wilding, M, Newman, J. | Deposit date: | 2016-02-01 | Release date: | 2017-02-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | High-Resolution X-Ray Structures of Two Functionally Distinct Members of the Cyclic Amide Hydrolase Family of Toblerone Fold Enzymes. Appl. Environ. Microbiol., 83, 2017
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5HY4
| Structure-function analysis of functionally diverse members of the cyclic amide hydrolase family of Toblerone fold enzymes | Descriptor: | Ring-opening amidohydrolase | Authors: | Peat, T.S, Balotra, S, Wilding, M, Newman, J, Scott, C. | Deposit date: | 2016-02-01 | Release date: | 2017-02-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | High-Resolution X-Ray Structures of Two Functionally Distinct Members of the Cyclic Amide Hydrolase Family of Toblerone Fold Enzymes. Appl. Environ. Microbiol., 83, 2017
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5HY0
| orotic acid hydrolase | Descriptor: | GLYCEROL, Ring-opening amidohydrolase | Authors: | Peat, T.S, Balotra, S, Wilding, M, Newman, J, Scott, C. | Deposit date: | 2016-02-01 | Release date: | 2017-02-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | High-Resolution X-Ray Structures of Two Functionally Distinct Members of the Cyclic Amide Hydrolase Family of Toblerone Fold Enzymes. Appl. Environ. Microbiol., 83, 2017
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3ZSY
| Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZSW
| Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium, ACETIC ACID, CHLORIDE ION, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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