6AH7
| D45W/H226G mutant of marine bacterial prolidase | Descriptor: | MANGANESE (II) ION, SODIUM ION, SULFATE ION, ... | Authors: | Jian, Y, Yunzhu, X, Lijuan, L. | Deposit date: | 2018-08-17 | Release date: | 2019-09-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Repurposing a bacterial prolidase for organophosphorus hydrolysis: Reshaped catalytic cavity switches substrate selectivity. Biotechnol.Bioeng., 117, 2020
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8HLT
| The co-crystal structure of DYRK2 with YK-2-99B | Descriptor: | (6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | Authors: | Shen, H.T, Xiao, Y.B, Yuan, K, Yang, P, Li, Q.N. | Deposit date: | 2022-12-01 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of Potent DYRK2 Inhibitors with High Selectivity, Great Solubility, and Excellent Safety Properties for the Treatment of Prostate Cancer. J.Med.Chem., 66, 2023
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4NLD
| Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with BMS-791325 also known as (1aR,12bS)-8-cyclohexyl-n-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide and 2-(4-fluorophenyl)-n-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide | Descriptor: | (1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide, 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase, ... | Authors: | Sheriff, S. | Deposit date: | 2013-11-14 | Release date: | 2014-03-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery and Preclinical Characterization of the Cyclopropylindolobenzazepine BMS-791325, A Potent Allosteric Inhibitor of the Hepatitis C Virus NS5B Polymerase. J.Med.Chem., 57, 2014
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7EVJ
| Crystal structure of CBP bromodomain liganded with 9c | Descriptor: | 3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate, CREB-binding protein, GLYCEROL, ... | Authors: | Xiang, Q, Wang, C, Wu, T, Zhang, Y, Zhang, C, Luo, G, Wu, X, Shen, H, Xu, Y. | Deposit date: | 2021-05-21 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Design, Synthesis, and Biological Evaluation of 1-(Indolizin-3-yl)ethan-1-ones as CBP Bromodomain Inhibitors for the Treatment of Prostate Cancer. J.Med.Chem., 65, 2022
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8H0M
| Crystal structure of VioD | Descriptor: | (2S)-2-ethylhexan-1-ol, FLAVIN-ADENINE DINUCLEOTIDE, FORMIC ACID, ... | Authors: | Xu, M, Ran, T, Wang, W. | Deposit date: | 2022-09-29 | Release date: | 2023-04-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Structural basis for substrate binding and catalytic mechanism of the key enzyme VioD in the violacein synthesis pathway. Proteins, 91, 2023
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5PZO
| CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE C316N IN COMPLEX WITH 2-(4-FLUOROPHENYL)-N-METHYL-5-[3-({2-METHYL-1-OXO-1-[(1,3,4-THIADIAZOL-2-YL)AMINO]PROPAN-2-YL}CARBAMOYL)PHENYL]-1-BENZOFURAN-3-CARBOXAMIDE | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide, GLYCEROL, ... | Authors: | Sheriff, S. | Deposit date: | 2017-02-27 | Release date: | 2017-05-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies. J. Med. Chem., 60, 2017
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5PZN
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5PZL
| CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 2-({3-[1-(2-CYCLOPROPYLETHYL)-6-FLUORO-4-HYDROXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL]-1,1-DIOXO-1,4-DIHYDRO-1LAMBDA~6~,2,4-BENZOTHIADIAZIN-7-YL}OXY)ACETAMIDE | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide, RNA-directed RNA polymerase, ... | Authors: | Sheriff, S. | Deposit date: | 2017-02-27 | Release date: | 2017-05-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies. J. Med. Chem., 60, 2017
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5PZM
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5PZK
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5PZP
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7TRB
| CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE | Descriptor: | (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide, Bile acid receptor, co-activator | Authors: | Khan, J.A, Ruzanov, M. | Deposit date: | 2022-01-28 | Release date: | 2022-06-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of BMS-986339, a Pharmacologically Differentiated Farnesoid X Receptor Agonist for the Treatment of Nonalcoholic Steatohepatitis. J.Med.Chem., 65, 2022
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7X2H
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8FJ8
| Crystal structure of Mn(2+),Ca(2+)-S100B | Descriptor: | CALCIUM ION, MANGANESE (II) ION, Protein S100-B | Authors: | Hunter, D.A. | Deposit date: | 2022-12-19 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Structural insights into ions binding to S100A1 versus S100B To Be Published
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7XD2
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8GQR
| Crystal structure of VioD with FAD | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, SULFATE ION, ... | Authors: | Ran, T, Wang, W, Xu, M. | Deposit date: | 2022-08-30 | Release date: | 2023-03-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis for substrate binding and catalytic mechanism of the key enzyme VioD in the violacein synthesis pathway. Proteins, 91, 2023
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7WMH
| A novel chemical derivative(56) of THRB agonist | Descriptor: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | Authors: | Yao, B.Q, Li, Y. | Deposit date: | 2022-01-14 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist. J.Med.Chem., 65, 2022
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7WMG
| A novel chemical derivative(52) of THRB agonist | Descriptor: | 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | Authors: | Yao, B.Q, Li, Y. | Deposit date: | 2022-01-14 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist. J.Med.Chem., 65, 2022
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7WMJ
| A novel chemical derivative(71) of THRB agonist | Descriptor: | 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | Authors: | Yao, B.Q, Li, Y. | Deposit date: | 2022-01-14 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist. J.Med.Chem., 65, 2022
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7WMO
| A novel chemical derivative(92) of THRB agonist | Descriptor: | 2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | Authors: | Yao, B.Q, Li, Y. | Deposit date: | 2022-01-15 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist. J.Med.Chem., 65, 2022
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7WML
| A novel chemical derivative(85) of THRB agonist | Descriptor: | 2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | Authors: | Yao, B.Q, Li, Y. | Deposit date: | 2022-01-15 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist. J.Med.Chem., 65, 2022
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7WMN
| A novel chemical derivative(89) of THRB agonist | Descriptor: | 2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | Authors: | Yao, B.Q, Li, Y. | Deposit date: | 2022-01-15 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist. J.Med.Chem., 65, 2022
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7WLX
| A novel chemical derivative(53) of THRB agonist | Descriptor: | 2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid, Isoform Beta-2 of Thyroid hormone receptor beta, Nuclear receptor coactivator 2 | Authors: | Yao, B.Q, Li, Y. | Deposit date: | 2022-01-14 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist. J.Med.Chem., 65, 2022
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7DHT
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8J1V
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