6OYR
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![BU of 6oyr by Molmil](/molmil-images/mine/6oyr) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-002 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-05-15 | 公開日 | 2020-05-20 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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7JKV
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![BU of 7jkv by Molmil](/molmil-images/mine/7jkv) | Crystal Structure of SARS-CoV-2 main protease in complex with an inhibitor GRL-2420 | 分子名称: | 3C-like proteinase, N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, PENTAETHYLENE GLYCOL | 著者 | Bulut, H, Hattori, S.I, Das, D, Murayama, K, Mitsuya, H. | 登録日 | 2020-07-29 | 公開日 | 2020-09-23 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | A small molecule compound with an indole moiety inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun, 12, 2021
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3ZSF
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![BU of 3zsf by Molmil](/molmil-images/mine/3zsf) | Crystal structure of the L-cystine solute receptor of Neisseria gonorrhoeae in the unliganded open conformation | 分子名称: | ABC TRANSPORTER, PERIPLASMIC BINDING PROTEIN, AMINO ACID | 著者 | Bulut, H, Moniot, S, Scheffel, F, Gathmann, S, Licht, A, Saenger, W, Schneider, E. | 登録日 | 2011-06-27 | 公開日 | 2011-12-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Crystal Structures of Two Solute Receptors for L-Cystine and L-Cysteine, Respectively, of the Human Pathogen Neisseria Gonorrhoeae. J.Mol.Biol., 415, 2012
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2XZG
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![BU of 2xzg by Molmil](/molmil-images/mine/2xzg) | Clathrin Terminal Domain Complexed with Pitstop 1 | 分子名称: | 2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISOQUINOLINE-5-SULFONATE, ACETATE ION, CLATHRIN HEAVY CHAIN 1, ... | 著者 | Bulut, H, Von Kleist, L, Saenger, W, Haucke, V. | 登録日 | 2010-11-25 | 公開日 | 2011-08-17 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Role of the Clathrin Terminal Domain in Regulating Coated Pit Dynamics Revealed by Small Molecule Inhibition. Cell(Cambridge,Mass.), 146, 2011
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4G55
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![BU of 4g55 by Molmil](/molmil-images/mine/4g55) | Clathrin terminal domain complexed with pitstop 2 | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Clathrin heavy chain 1, ... | 著者 | Bulut, H, Von Kleist, L, Saenger, W, Haucke, V. | 登録日 | 2012-07-17 | 公開日 | 2012-08-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Role of the clathrin terminal domain in regulating coated pit dynamics revealed by small molecule inhibition. Cell(Cambridge,Mass.), 146, 2011
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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 | 分子名称: | 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, ... | 著者 | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | 登録日 | 2022-07-16 | 公開日 | 2022-08-24 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | 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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8DOY
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![BU of 8doy by Molmil](/molmil-images/mine/8doy) | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-198 | 分子名称: | 2-(2-METHOXYETHOXY)ETHANOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3C-like proteinase nsp5, ... | 著者 | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | 登録日 | 2022-07-14 | 公開日 | 2022-08-24 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Potent and biostable inhibitors of the main protease of SARS-CoV-2. Iscience, 25, 2022
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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) | 分子名称: | ORF1a polyprotein | 著者 | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | 登録日 | 2023-10-07 | 公開日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | 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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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 | 分子名称: | (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 | 著者 | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | 登録日 | 2022-07-14 | 公開日 | 2022-09-21 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | 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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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 | 分子名称: | (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 | 著者 | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | 登録日 | 2023-10-06 | 公開日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | 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 | 分子名称: | (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 | 著者 | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | 登録日 | 2023-10-07 | 公開日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.067 Å) | 主引用文献 | 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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2YLN
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![BU of 2yln by Molmil](/molmil-images/mine/2yln) | Crystal structure of the L-cystine solute receptor of Neisseria gonorrhoeae in the closed conformation | 分子名称: | CYSTEINE, GLYCEROL, PUTATIVE ABC TRANSPORTER, ... | 著者 | Bulut, H, Moniot, S, Scheffel, F, Gathmann, S, Licht, A, Saenger, W, Schneider, E. | 登録日 | 2011-06-03 | 公開日 | 2011-12-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Crystal Structures of Two Solute Receptors for L-Cystine and L-Cysteine, Respectively, of the Human Pathogen Neisseria Gonorrhoeae. J.Mol.Biol., 415, 2012
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2YJP
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![BU of 2yjp by Molmil](/molmil-images/mine/2yjp) | Crystal structure of the solute receptors for L-cysteine of Neisseria gonorrhoeae | 分子名称: | 1,2-ETHANEDIOL, CYSTEINE, PUTATIVE ABC TRANSPORTER, ... | 著者 | Bulut, H, Moniot, S, Scheffel, F, Gathmann, S, Licht, A, Saenger, W, Schneider, E. | 登録日 | 2011-05-23 | 公開日 | 2011-12-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Crystal Structures of Two Solute Receptors for L-Cystine and L-Cysteine, Respectively, of the Human Pathogen Neisseria Gonorrhoeae. J.Mol.Biol., 415, 2012
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9ARQ
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![BU of 9arq by Molmil](/molmil-images/mine/9arq) | Crystal structure of SARS-CoV-2 main protease (authentic protein) in complex with an inhibitor TKB-245 | 分子名称: | (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 | 著者 | Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Tamamura, H, Mitsuya, H. | 登録日 | 2024-02-23 | 公開日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors To Be Published
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9ARS
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![BU of 9ars by Molmil](/molmil-images/mine/9ars) | Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-245 | 分子名称: | (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 | 著者 | Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Misumi, S, Tamamura, H, Mitsuya, H. | 登録日 | 2024-02-23 | 公開日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors To Be Published
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9ART
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![BU of 9art by Molmil](/molmil-images/mine/9art) | Crystal structure of SARS-CoV-2 main protease A191T mutant in complex with an inhibitor 5h | 分子名称: | 3C-like proteinase nsp5, N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | 著者 | Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Tamamura, H, Mitsuya, H. | 登録日 | 2024-02-23 | 公開日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors To Be Published
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9AVQ
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![BU of 9avq by Molmil](/molmil-images/mine/9avq) | Crystal structure of SARS-CoV-2 main protease A191T mutant in complex with an inhibitor Nirmatrelvir | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-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 | 著者 | Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Tamamura, H, Mitsuya, H. | 登録日 | 2024-03-04 | 公開日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors To Be Published
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9C0Y
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![BU of 9c0y by Molmil](/molmil-images/mine/9c0y) | Clathrin terminal domain complexed with Pitstop 2c | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Clathrin heavy chain 1, ... | 著者 | Bulut, H, Horatscheck, A, Krauss, M, Santos, K.F, McCluskey, A, Wahl, C.W, Nazare, M, Haucke, V. | 登録日 | 2024-05-28 | 公開日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Acute inhibition of clathrin-mediated endocytosis by next-generation small molecule inhibitors of clathrin function To Be Published
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9C0Z
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![BU of 9c0z by Molmil](/molmil-images/mine/9c0z) | Clathrin terminal domain complexed with pitstop 2d | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | 著者 | Bulut, H, Horatscheck, A, Krauss, M, Santos, K.F, McCluskey, A, Wahl, C.W, Nazare, M, Haucke, V. | 登録日 | 2024-05-28 | 公開日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | Acute inhibition of clathrin-mediated endocytosis by next-generation small molecule inhibitors of clathrin function To Be Published
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6OGP
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![BU of 6ogp by Molmil](/molmil-images/mine/6ogp) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-063 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, 1,2-ETHANEDIOL, Protease | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6OGT
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![BU of 6ogt by Molmil](/molmil-images/mine/6ogt) | X-ray crystal structure of darunavir-resistant HIV-1 protease (P51) in complex with GRL-001 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, GLYCEROL, ... | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6OGL
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![BU of 6ogl by Molmil](/molmil-images/mine/6ogl) | X-ray crystal structure of darunavir-resistant HIV-1 protease (P51) in complex with GRL-003 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, GLYCEROL, ... | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-02 | 公開日 | 2020-04-08 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6OGV
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![BU of 6ogv by Molmil](/molmil-images/mine/6ogv) | X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in apo state | 分子名称: | Protease | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | Novel HIV-1 protease inhibitors, GRL-142 and its analogs, markedly adapt to the structural plasticity of HIV-1 protease and exerts extreme potency with high genetic barrier To Be Published
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6OGQ
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![BU of 6ogq by Molmil](/molmil-images/mine/6ogq) | X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-003 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6OGS
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![BU of 6ogs by Molmil](/molmil-images/mine/6ogs) | X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-001 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-04-03 | 公開日 | 2020-04-08 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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