PDB: 161010 resultsInfo pagesStatus searchChemie searchBIRD

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8HY2	Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-phenethylthiazole-4-carboxylic acid Descriptor: 2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, FORMIC ACID, ... Authors: Yan, Y.-H, Zhu, K.-R, Li, G.-B. Deposit date: 2023-01-05 Release date: 2023-11-01 Method: X-RAY DIFFRACTION (2 Å) Cite: Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
8HXN	Crystal structure of B2 Sfh-I MBL in complex with 2-amino-5-(4-(but-3-en-1-yloxy)benzyl)thiazole-4-carboxylic acid Descriptor: 2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid, Beta-lactamase, ETHANOL, ... Authors: Yan, Y.-H, Zhu, K.-R, Li, G.-B. Deposit date: 2023-01-05 Release date: 2023-11-01 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
8HXW	Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-heptylthiazole-4-carboxylic acid Descriptor: 2-azanyl-5-heptyl-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, FORMIC ACID, ... Authors: Yan, Y.-H, Zhu, K.-R, Li, G.-B. Deposit date: 2023-01-05 Release date: 2023-11-01 Method: X-RAY DIFFRACTION (2.39 Å) Cite: Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
8HY1	Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(thiophen-2-ylmethyl)thiazole-4-carboxylic acid Descriptor: 2-azanyl-5-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION Authors: Yan, Y.-H, Zhu, K.-R, Li, G.-B. Deposit date: 2023-01-05 Release date: 2023-11-01 Method: X-RAY DIFFRACTION (1.937 Å) Cite: Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
8HX5	Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(4-methoxybenzyl)thiazole-4-carboxylic acid Descriptor: 2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION Authors: Yan, Y.-H, Zhu, K.-R, Li, G.-B. Deposit date: 2023-01-04 Release date: 2023-11-01 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
8HXV	Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-hexylthiazole-4-carboxylic acid Descriptor: 2-azanyl-5-hexyl-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION Authors: Yan, Y.-H, Zhu, K.-R, Li, G.-B. Deposit date: 2023-01-05 Release date: 2023-11-01 Method: X-RAY DIFFRACTION (2.603 Å) Cite: Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
8HYD	Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(2-(thiophen-2-yl)ethyl)thiazole-4-carboxylic acid Descriptor: 2-azanyl-5-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION Authors: Yan, Y.-H, Zhu, K.-R, Li, G.-B. Deposit date: 2023-01-06 Release date: 2023-11-01 Method: X-RAY DIFFRACTION (1.71 Å) Cite: Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
6XCB	Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 20 Descriptor: Botulinum neurotoxin type A, N-hydroxy-6-sulfanylhexanamide, ZINC ION Authors: Tararina, M.A, Allen, K.N. Deposit date: 2020-06-08 Release date: 2020-09-23 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.74 Å) Cite: Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A. J.Med.Chem., 63, 2020
6XCC	Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 21 Descriptor: Botulinum neurotoxin type A, N-hydroxy-5-sulfanylpentanamide, ZINC ION Authors: Tararina, M.A, Allen, K.N. Deposit date: 2020-06-08 Release date: 2020-09-23 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A. J.Med.Chem., 63, 2020
8JAO	Crystal structure of B1 IMP-1 MBL in complex with 2-amino-5-phenethylthiazole-4-carboxylic acid Descriptor: 2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid, Beta-lactamase, ZINC ION Authors: Yan, Y.-H, Li, G.-B. Deposit date: 2023-05-06 Release date: 2023-11-01 Method: X-RAY DIFFRACTION (2.194 Å) Cite: Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
6RTN	Crystal structure of OXA-10 with VNRX-5133 Descriptor: (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Beta-lactamase OXA-10, CHLORIDE ION Authors: Brem, J, Schofield, C. Deposit date: 2019-05-24 Release date: 2019-09-11 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.17 Å) Cite: Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases. J.Med.Chem., 62, 2019
6XCD	Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 22 Descriptor: Botulinum neurotoxin type A, N-hydroxy-7-sulfanylheptanamide, ZINC ION Authors: Tararina, M.A, Allen, K.N. Deposit date: 2020-06-08 Release date: 2021-06-09 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.92 Å) Cite: Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A. J.Med.Chem., 63, 2020
6XCE	Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 53 Descriptor: (3S)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-(3-sulfanylpropyl)pentanediamide, Botulinum neurotoxin type A Authors: Tararina, M.A, Allen, K.N. Deposit date: 2020-06-08 Release date: 2020-09-23 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A. J.Med.Chem., 63, 2020
6XCF	Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with noncovalent inhibitor 59 Descriptor: (3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide, Botulinum neurotoxin type A, ZINC ION Authors: Tararina, M.A, Allen, K.N. Deposit date: 2020-06-08 Release date: 2020-09-23 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.68 Å) Cite: Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A. J.Med.Chem., 63, 2020
8Q2W	Crystal structure of YTHDC1 in complex with Compound 8 (CS_01) Descriptor: 2-chloranyl-9-(cyclohexylmethyl)-~{N}-methyl-purin-6-amine, SULFATE ION, YTH domain-containing protein 1 Authors: Bedi, R.K, Zalesak, F, Caflisch, A. Deposit date: 2023-08-03 Release date: 2023-12-06 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.41 Å) Cite: Structure-Based Design of a Potent and Selective YTHDC1 Ligand. J.Med.Chem., 67, 2024
8Q2Q	Crystal structure of YTHDC1 in complex with Compound 2b (YL_32) Descriptor: 2-chloranyl-~{N},9-dimethyl-purin-6-amine, SULFATE ION, YTH domain-containing protein 1 Authors: Bedi, R.K, Li, Y, Caflisch, A. Deposit date: 2023-08-03 Release date: 2023-12-06 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Structure-Based Design of a Potent and Selective YTHDC1 Ligand. J.Med.Chem., 67, 2024
8Q32	Crystal structure of YTHDC1 in complex with Compound 13 (ZA_364) Descriptor: SULFATE ION, YTH domain-containing protein 1, ~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide Authors: Bedi, R.K, Zalesak, F, Caflisch, A. Deposit date: 2023-08-03 Release date: 2023-12-06 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.43 Å) Cite: Structure-Based Design of a Potent and Selective YTHDC1 Ligand. J.Med.Chem., 67, 2024
8Q4U	Crystal structure of YTHDC1 in complex with Compound 36 (ZA_540b) Descriptor: 9-[(3-chlorophenyl)methyl]-2-fluoranyl-~{N}-methyl-purin-6-amine, SULFATE ION, YTH domain-containing protein 1 Authors: Bedi, R.K, Zalesak, F, Caflisch, A. Deposit date: 2023-08-07 Release date: 2023-12-06 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.37 Å) Cite: Structure-Based Design of a Potent and Selective YTHDC1 Ligand. J.Med.Chem., 67, 2024
8Q38	Crystal structure of YTHDC1 in complex with Compound 19 (ZA_347) Descriptor: SULFATE ION, YTH domain-containing protein 1, methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate Authors: Bedi, R.K, Zalesak, F, Caflisch, A. Deposit date: 2023-08-03 Release date: 2023-12-06 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.42 Å) Cite: Structure-Based Design of a Potent and Selective YTHDC1 Ligand. J.Med.Chem., 67, 2024
8Q4Q	Crystal structure of YTHDC1 in complex with Compound 29 (ZA_337) Descriptor: 4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic acid, SULFATE ION, YTH domain-containing protein 1 Authors: Bedi, R.K, Zalesak, F, Caflisch, A. Deposit date: 2023-08-07 Release date: 2023-12-06 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Structure-Based Design of a Potent and Selective YTHDC1 Ligand. J.Med.Chem., 67, 2024
8Q2T	Crystal structure of YTHDC1 in complex with Compound 5 (ZA_236) Descriptor: 2-chloranyl-~{N}-methyl-9-(phenylmethyl)purin-6-amine, SULFATE ION, YTH domain-containing protein 1 Authors: Bedi, R.K, Zalesak, F, Caflisch, A. Deposit date: 2023-08-03 Release date: 2023-12-06 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.41 Å) Cite: Structure-Based Design of a Potent and Selective YTHDC1 Ligand. J.Med.Chem., 67, 2024
8Q4R	Crystal structure of YTHDC1 in complex with Compound 30 (ZA_326) Descriptor: SULFATE ION, YTH domain-containing protein 1, [4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanol Authors: Bedi, R.K, Zalesak, F, Caflisch, A. Deposit date: 2023-08-07 Release date: 2023-12-06 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.43 Å) Cite: Structure-Based Design of a Potent and Selective YTHDC1 Ligand. J.Med.Chem., 67, 2024
8Q33	Crystal structure of YTHDC1 in complex with Compound 15 (ZA_343) Descriptor: SULFATE ION, YTH domain-containing protein 1, ~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide Authors: Bedi, R.K, Zalesak, F, Caflisch, A. Deposit date: 2023-08-03 Release date: 2023-12-06 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.43 Å) Cite: Structure-Based Design of a Potent and Selective YTHDC1 Ligand. J.Med.Chem., 67, 2024
8Q4V	Crystal structure of YTHDC1 in complex with Compound 37 (ZA_356) Descriptor: 2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-cyclopropyl-7,8-dihydropurin-6-amine, SULFATE ION, YTH domain-containing protein 1 Authors: Bedi, R.K, Zalesak, F, Caflisch, A. Deposit date: 2023-08-07 Release date: 2023-12-06 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.36 Å) Cite: Structure-Based Design of a Potent and Selective YTHDC1 Ligand. J.Med.Chem., 67, 2024
8Q31	Crystal structure of YTHDC1 in complex with Compound 12 (ZA_341) Descriptor: 9-[(2-aminophenyl)methyl]-2-chloranyl-~{N}-methyl-purin-6-amine, SULFATE ION, YTH domain-containing protein 1 Authors: Bedi, R.K, Zalesak, F, Caflisch, A. Deposit date: 2023-08-03 Release date: 2023-12-06 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (1.32 Å) Cite: Structure-Based Design of a Potent and Selective YTHDC1 Ligand. J.Med.Chem., 67, 2024

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