5EHW
 
 | | human carbonic anhydrase II in complex with ligand | | Descriptor: | (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid, Carbonic anhydrase 2, FORMIC ACID, ... | | Authors: | Ren, B. | | Deposit date: | 2015-10-29 | | Release date: | 2016-03-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.392 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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5U0Y
 | | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid | | Descriptor: | 1,2-ETHANEDIOL, Dihydropteroate synthase, [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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5U10
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5TXY
 | | Identification of a New Zinc Binding Chemotype of by Fragment Screening on human carbonic anhydrase | | Descriptor: | (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, FORMIC ACID, ... | | Authors: | Ren, B, Peat, T.S, Poulsen, S.-A. | | Deposit date: | 2016-11-17 | | Release date: | 2017-08-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.206 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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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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5U14
 | | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide | | Descriptor: | 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide, Dihydropteroate synthase | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.953 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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5U12
 | | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one | | Descriptor: | 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, Dihydropteroate synthase | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.839 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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5U0Z
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5V79
 | | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)-N-phenylacetamide | | Descriptor: | 2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide, Dihydropteroate synthase, NITRATE ION | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2017-03-20 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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5V7A
 | | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)acetic acid | | Descriptor: | CHLORIDE ION, Dihydropteroate synthase, [(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2017-03-20 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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5U0W
 | | E. coli dihydropteroate synthase complexed with 9-methylguanine | | Descriptor: | 9-METHYLGUANINE, ACETIC ACID, Dihydropteroate synthase | | Authors: | Chhabra, S, Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.968 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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5U11
 | | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide | | Descriptor: | 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide, Dihydropteroate synthase | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.994 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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5U13
 | | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one | | Descriptor: | 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one, Dihydropteroate synthase | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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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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3VQB
 | | HIV-1 IN core domain in complex with 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid | | Descriptor: | 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-21 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQ8
 | | HIV-1 IN core domain in complex with (3R)-3,4-dihydro-2H-chromen-3-ylmethanol | | Descriptor: | (3R)-3,4-dihydro-2H-chromen-3-ylmethanol, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQ7
 | | HIV-1 IN core domain in complex with 4-(1H-pyrrol-1-yl)aniline | | Descriptor: | 4-(1H-pyrrol-1-yl)aniline, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQA
 | | HIV-1 IN core domain in complex with 1-benzothiophen-6-amine 1,1-dioxide | | Descriptor: | 1-benzothiophen-6-amine 1,1-dioxide, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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4AD6
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3ZCM
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4CEZ
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-13 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CF1
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-13 | | Release date: | 2013-12-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CFB
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-14 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CF8
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, ACETIC ACID, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-14 | | Release date: | 2013-12-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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