5DWG
| Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Triaryl-substituted Imine Analog, 4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol | Descriptor: | 4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Wright, N.J, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-22 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5DUE
| Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a para-Hydroxyl-substituted, Sulfoxide-bridged Oxabicyclic Heptene Sulfonate (SOBHS)-2 Analog 4-hydroxyphenyl (1S,2S,4S,5S,6R,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]heptane-2-sulfonate 7-oxide | Descriptor: | 4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-18 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5E15
| Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol | Descriptor: | 4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-29 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5DKG
| Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a t-butyl-substituted, methyl, triaryl-ethylene derivative 4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol | Descriptor: | 4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-03 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5DVS
| Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a 2-Methyl-substituted Triaryl-imine 4,4'-[(2-methylphenyl)carbonimidoyl]diphenol | Descriptor: | 4,4'-[(2-methylphenyl)carbonimidoyl]diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Wright, N.J, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-21 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5E14
| Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3R)-3-phenylcyclohexylidene]methanediyl}diphenol | Descriptor: | 4,4'-{[(3R)-3-phenylcyclohexylidene]methanediyl}diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-29 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5E0X
| Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol | Descriptor: | 4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-29 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.014 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5EGV
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex the 3,4-diaryl-furan derivative 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol | Descriptor: | 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-10-27 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.863 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5EI1
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the imidazopyridine derivative 2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol | Descriptor: | 2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-10-29 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5DLR
| Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a triaryl-ethylene compound 4,4'-(2-phenylethene-1,1-diyl)diphenol | Descriptor: | 4,4'-(2-phenylethene-1,1-diyl)diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-07 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5DK9
| Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a phenylamino-substituted ethyl triaryl-ethylene derivative 4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol | Descriptor: | 4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-03 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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6PRR
| The crystal structure of 3-methylaminobenzoate-bound CYP199A4 | Descriptor: | 3-(methylamino)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2019-07-11 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions. J.Inorg.Biochem., 203, 2019
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5DTV
| Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dimethyl-substituted, 3,4-diarylthiophene dioxide core ligand | Descriptor: | 3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-18 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.295 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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6PQ6
| The crystal structure of 3-methoxybenzoate-bound CYP199A4 | Descriptor: | 3-methoxybenzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bell, S.G, Bruning, J.B. | Deposit date: | 2019-07-08 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.658 Å) | Cite: | Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions. J.Inorg.Biochem., 203, 2019
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5DRM
| Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 2,5-diarylthiophene-core ligand 4,4'-thiene-2,5-diylbis(3-chlorophenol) | Descriptor: | 4,4'-thiene-2,5-diylbis(3-chlorophenol), Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-16 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.241 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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6PQS
| The crystal structure of 4-methylbenzoate-bound CYP199A4 | Descriptor: | 4-METHYLBENZOIC ACID, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2019-07-10 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions. J.Inorg.Biochem., 203, 2019
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6PRS
| The crystal structure of 3-ethoxybenzoate-bound CYP199A4 | Descriptor: | 3-ethoxybenzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2019-07-11 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.373 Å) | Cite: | Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions. J.Inorg.Biochem., 203, 2019
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6PQD
| The crystal structure of 3-methylthiobenzoate-bound CYP199A4 | Descriptor: | 3-(methylsulfanyl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2019-07-09 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions. J.Inorg.Biochem., 203, 2019
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6PQW
| The crystal structure of 3-methylbenzoate-bound CYP199A4 | Descriptor: | 3-methylbenzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2019-07-10 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.679 Å) | Cite: | Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions. J.Inorg.Biochem., 203, 2019
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2W39
| Glc(beta-1-3)Glc disaccharide in -1 and -2 sites of Laminarinase 16A from Phanerochaete chrysosporium | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-glucono-1,5-lactone, PUTATIVE LAMINARINASE, ... | Authors: | Vasur, J, Kawai, R, Andersson, E, Igarashi, K, Sandgren, M, Samejima, M, Stahlberg, J. | Deposit date: | 2008-11-07 | Release date: | 2009-07-21 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | X-Ray Crystal Structures of Phanerochaete Chrysosporium Laminarinase 16A in Complex with Products from Lichenin and Laminarin Hydrolysis FEBS J., 276, 2009
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5DP0
| Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a 4-fluorophenylamino-substituted triaryl-ethylene derivative 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol | Descriptor: | 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-11 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.382 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5DRJ
| Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 3-methyl 2,5-diarylthiophene-core ligand 4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol) | Descriptor: | 4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol), Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-15 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5EHJ
| Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol | Descriptor: | 4,4'-[(4aR,8aR)-octahydronaphthalen-2(1H)-ylidenemethanediyl]diphenol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-10-28 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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5DU5
| Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 3,4-diarylthiophene dioxide core ligand | Descriptor: | 3,4-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-09-18 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.195 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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6VOE
| HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand | Descriptor: | (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2020-01-30 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies. J.Med.Chem., 63, 2020
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