6KZA
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![BU of 6kza by Molmil](/molmil-images/mine/6kza) | Crystal structure of the complex of the interaction domains of E. coli DnaB helicase and DnaC helicase loader | Descriptor: | DNA replication protein DnaC, Replicative DNA helicase | Authors: | Nagata, K, Okada, A, Ohtsuka, J, Ohkuri, T, Akama, Y, Sakiyama, Y, Miyazaki, E, Horita, S, Katayama, T, Ueda, T, Tanokura, M. | Deposit date: | 2019-09-23 | Release date: | 2019-11-20 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal structure of the complex of the interaction domains of Escherichia coli DnaB helicase and DnaC helicase loader: structural basis implying a distortion-accumulation mechanism for the DnaB ring opening caused by DnaC binding. J.Biochem., 167, 2020
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1G01
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![BU of 1g01 by Molmil](/molmil-images/mine/1g01) | ALKALINE CELLULASE K CATALYTIC DOMAIN | Descriptor: | ACETIC ACID, CADMIUM ION, ENDOGLUCANASE | Authors: | Shirai, T, Ishida, H, Noda, J, Yamane, T, Ozaki, K, Hakamada, Y, Ito, S. | Deposit date: | 2000-10-05 | Release date: | 2001-08-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of alkaline cellulase K: insight into the alkaline adaptation of an industrial enzyme. J.Mol.Biol., 310, 2001
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1G0C
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![BU of 1g0c by Molmil](/molmil-images/mine/1g0c) | ALKALINE CELLULASE K CATALYTIC DOMAIN-CELLOBIOSE COMPLEX | Descriptor: | ACETIC ACID, CADMIUM ION, ENDOGLUCANASE, ... | Authors: | Shirai, T, Ishida, H, Noda, J, Yamane, T, Ozaki, K, Hakamada, Y, Ito, S. | Deposit date: | 2000-10-05 | Release date: | 2001-08-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of alkaline cellulase K: insight into the alkaline adaptation of an industrial enzyme. J.Mol.Biol., 310, 2001
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7F1M
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![BU of 7f1m by Molmil](/molmil-images/mine/7f1m) | Marburg virus nucleoprotein-RNA complex | Descriptor: | Nucleoprotein, RNA (5'-R(P*UP*UP*UP*UP*UP*U)-3') | Authors: | Fujita, F.Y, Sugita, Y, Takamatsu, Y, Houri, K, Muramoto, Y, Nakano, M, Tsunoda, Y, Igarashi, M, Becker, S, Noda, T. | Deposit date: | 2021-06-09 | Release date: | 2022-03-09 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insight into Marburg virus nucleoprotein-RNA complex formation. Nat Commun, 13, 2022
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7LAW
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![BU of 7law by Molmil](/molmil-images/mine/7law) | crystal structure of GITR complex with GITR-L | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Tumor necrosis factor ligand superfamily member 18, Tumor necrosis factor receptor superfamily member 18 | Authors: | Longenecker, K.L, Rogers, B, Bigelow, L, Judge, R.A, Alvarez, H. | Deposit date: | 2021-01-07 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.752 Å) | Cite: | An anti-PD-1-GITR-L bispecific agonist induces GITR clustering-mediated T cell activation for cancer immunotherapy. Nat Cancer, 3, 2022
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8DPR
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![BU of 8dpr by Molmil](/molmil-images/mine/8dpr) | Crystal structure of SARS-CoV-2 main protease in complex with inhibitor TKB-248 | Descriptor: | 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | Authors: | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | Deposit date: | 2022-07-16 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2. Nat Commun, 14, 2023
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8DOX
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![BU of 8dox by Molmil](/molmil-images/mine/8dox) | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-245 | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | Deposit date: | 2022-07-14 | Release date: | 2022-09-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2. Nat Commun, 14, 2023
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4X68
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![BU of 4x68 by Molmil](/molmil-images/mine/4x68) | Crystal Structure of OP0595 complexed with AmpC | Descriptor: | (2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, NICKEL (II) ION | Authors: | Yamada, M, Watanabe, T. | Deposit date: | 2014-12-07 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | OP0595, a new diazabicyclooctane: mode of action as a serine beta-lactamase inhibitor, antibiotic and beta-lactam 'enhancer' J.Antimicrob.Chemother., 70, 2015
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4X69
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![BU of 4x69 by Molmil](/molmil-images/mine/4x69) | Crystal structure of OP0595 complexed with CTX-M-44 | Descriptor: | (2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1,2-ETHANEDIOL, Beta-lactamase Toho-1 | Authors: | Yamada, M, Watanabe, T. | Deposit date: | 2014-12-07 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | OP0595, a new diazabicyclooctane: mode of action as a serine beta-lactamase inhibitor, antibiotic and beta-lactam 'enhancer' J.Antimicrob.Chemother., 70, 2015
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5GS8
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![BU of 5gs8 by Molmil](/molmil-images/mine/5gs8) | Crystal structure of TLA-3 extended-spectrum beta-lactamase | Descriptor: | Beta-lactamase, CHLORIDE ION, SODIUM ION, ... | Authors: | Wachino, J, Jin, W, Arakawa, Y. | Deposit date: | 2016-08-14 | Release date: | 2017-07-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Structural Insights into the TLA-3 Extended-Spectrum beta-Lactamase and Its Inhibition by Avibactam and OP0595. Antimicrob. Agents Chemother., 61, 2017
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5GWA
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![BU of 5gwa by Molmil](/molmil-images/mine/5gwa) | Crystal structure of TLA-3 extended-spectrum beta-lactamase in a complex with avibactam | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, CHLORIDE ION, ... | Authors: | Wachino, J, Jin, W, Arakawa, Y. | Deposit date: | 2016-09-09 | Release date: | 2017-07-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Structural Insights into the TLA-3 Extended-Spectrum beta-Lactamase and Its Inhibition by Avibactam and OP0595. Antimicrob. Agents Chemother., 61, 2017
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8UH8
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![BU of 8uh8 by Molmil](/molmil-images/mine/8uh8) | Crystal structure of SARS-CoV-2 main protease E166V (Apo structure) | Descriptor: | ORF1a polyprotein | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | Deposit date: | 2023-10-07 | Release date: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir To Be Published
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8UH5
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![BU of 8uh5 by Molmil](/molmil-images/mine/8uh5) | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-272 | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | Deposit date: | 2023-10-06 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir To Be Published
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8UH9
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![BU of 8uh9 by Molmil](/molmil-images/mine/8uh9) | Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-272 | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | Deposit date: | 2023-10-07 | Release date: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.067 Å) | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir To Be Published
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5AWK
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![BU of 5awk by Molmil](/molmil-images/mine/5awk) | Crystal structure of VDR-LBD/partial agonist complex: 22S-ethyl analogue | Descriptor: | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor,Vitamin D3 receptor | Authors: | Anami, Y, Itoh, T, Yamamoto, K. | Deposit date: | 2015-07-04 | Release date: | 2015-11-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Fine tuning of agonistic/antagonistic activity for vitamin D receptor by 22-alkyl chain length of ligands: 22S-Hexyl compound unexpectedly restored agonistic activity. Bioorg.Med.Chem., 23, 2015
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5AWJ
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![BU of 5awj by Molmil](/molmil-images/mine/5awj) | Crystal structure of VDR-LBD/partial agonist complex: 22S-hexyl analogue | Descriptor: | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor,Vitamin D3 receptor | Authors: | Anami, Y, Itoh, T, Inaba, Y, Nakabayashi, M, Ikura, T, Ito, N, Yamamoto, K. | Deposit date: | 2015-07-04 | Release date: | 2015-11-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fine tuning of agonistic/antagonistic activity for vitamin D receptor by 22-alkyl chain length of ligands: 22S-Hexyl compound unexpectedly restored agonistic activity. Bioorg.Med.Chem., 23, 2015
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3VJL
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![BU of 3vjl by Molmil](/molmil-images/mine/3vjl) | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with a prolylthiazolidine inhibitor #2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | Authors: | Akahoshi, F, Kishida, H, Miyaguchi, I, Yoshida, T, Ishii, S. | Deposit date: | 2011-10-24 | Release date: | 2012-10-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.393 Å) | Cite: | Discovery and preclinical profile of teneligliptin (3-[(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl]thiazolidine): A highly potent, selective, long-lasting and orally active dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes Bioorg.Med.Chem., 20, 2012
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3VJK
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![BU of 3vjk by Molmil](/molmil-images/mine/3vjk) | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with MP-513 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | Authors: | Akahoshi, F, Kishida, H, Miyaguchi, I, Yoshida, T, Ishii, S. | Deposit date: | 2011-10-24 | Release date: | 2012-10-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Discovery and preclinical profile of teneligliptin (3-[(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl]thiazolidine): A highly potent, selective, long-lasting and orally active dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes Bioorg.Med.Chem., 20, 2012
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8FUI
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![BU of 8fui by Molmil](/molmil-images/mine/8fui) | HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group | Descriptor: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | Authors: | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | Deposit date: | 2023-01-17 | Release date: | 2023-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation. Eur.J.Med.Chem., 255, 2023
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8FUJ
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![BU of 8fuj by Molmil](/molmil-images/mine/8fuj) | HIV-1 wild type protease with GRL-03419A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group and 3,5-difluorophenylmethyl as the P1 group | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | Deposit date: | 2023-01-17 | Release date: | 2023-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation. Eur.J.Med.Chem., 255, 2023
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5COP
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![BU of 5cop by Molmil](/molmil-images/mine/5cop) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-097 | Descriptor: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate, HIV-1 protease | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2015-07-20 | Release date: | 2016-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir. J.Virol., 90, 2015
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5COK
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![BU of 5cok by Molmil](/molmil-images/mine/5cok) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-0476 | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, HIV-1 protease | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2015-07-20 | Release date: | 2016-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir. J.Virol., 90, 2015
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5X5G
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![BU of 5x5g by Molmil](/molmil-images/mine/5x5g) | Crystal structure of TLA-3 extended-spectrum beta-lactamase in a complex with OP0595 | Descriptor: | (2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, SODIUM ION, ... | Authors: | Wachino, J, Jin, W, Arakawa, Y. | Deposit date: | 2017-02-15 | Release date: | 2017-07-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Insights into the TLA-3 Extended-Spectrum beta-Lactamase and Its Inhibition by Avibactam and OP0595. Antimicrob. Agents Chemother., 61, 2017
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5CON
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![BU of 5con by Molmil](/molmil-images/mine/5con) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-015 | Descriptor: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, HIV-1 protease | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2015-07-20 | Release date: | 2016-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir. J.Virol., 90, 2015
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5COO
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![BU of 5coo by Molmil](/molmil-images/mine/5coo) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-085 | Descriptor: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, HIV-1 protease | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2015-07-20 | Release date: | 2016-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir. J.Virol., 90, 2015
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