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PDB: 52 results

8DPR
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BU of 8dpr by Molmil
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
8DOY
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Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-198
Descriptor: 2-(2-METHOXYETHOXY)ETHANOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3C-like proteinase nsp5, ...
Authors:Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H.
Deposit date:2022-07-14
Release date:2022-08-24
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Potent and biostable inhibitors of the main protease of SARS-CoV-2.
Iscience, 25, 2022
8DOX
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BU of 8dox by Molmil
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:2024-10-23
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
9CTX
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X-ray crystal structure of multi-drug resistant HIV-1 protease (P51) in complex with Darunavir
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, GLYCEROL, Protease
Authors:Hayashi, H, Yedidi, R, Bulut, H, Das, D, Mitsuya, H.
Deposit date:2024-07-25
Release date:2024-08-07
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Secondary amino-acid substitutions contribute to the emergence of HIV protease inhibitor resistance as directly as primary amino-acid substitutions.
To Be Published
6OGR
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BU of 6ogr by Molmil
X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-142
Descriptor: (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-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, Protease
Authors:Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H.
Deposit date:2019-04-03
Release date:2020-04-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.28 Å)
Cite: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
7UE1
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BU of 7ue1 by Molmil
HIV-1 Integrase Catalytic Core Domain Mutant (KGD) in Complex with Inhibitor GRL-142
Descriptor: (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-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Integrase, SULFATE ION
Authors:Aoki, M, Aoki-Ogata, H, Bulut, H, Hayashi, H, Davis, D, Hasegawa, K, Yarchoan, R, Ghosh, A.K, Pau, A.K, Mitsuya, H.
Deposit date:2022-03-21
Release date:2023-03-22
Last modified:2024-04-24
Method:X-RAY DIFFRACTION (3 Å)
Cite:GRL-142 binds to and impairs HIV-1 integrase nuclear localization signal and potently suppresses highly INSTI-resistant HIV-1 variants.
Sci Adv, 9, 2023
9ARQ
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BU of 9arq by Molmil
Crystal structure of SARS-CoV-2 main protease (authentic protein) 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
Authors:Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Tamamura, H, Mitsuya, H.
Deposit date:2024-02-23
Release date:2024-04-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors
To Be Published
9ARS
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BU of 9ars by Molmil
Crystal structure of SARS-CoV-2 main protease E166V mutant 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
Authors:Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Misumi, S, Tamamura, H, Mitsuya, H.
Deposit date:2024-02-23
Release date:2024-04-24
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors
To Be Published
9ART
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BU of 9art by Molmil
Crystal structure of SARS-CoV-2 main protease A191T mutant in complex with an inhibitor 5h
Descriptor: 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
Authors:Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Tamamura, H, Mitsuya, H.
Deposit date:2024-02-23
Release date:2024-04-24
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors
To Be Published
9AVQ
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Crystal structure of SARS-CoV-2 main protease A191T mutant in complex with an inhibitor Nirmatrelvir
Descriptor: (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
Authors:Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Tamamura, H, Mitsuya, H.
Deposit date:2024-03-04
Release date:2024-04-24
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors
To Be Published
7JKV
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BU of 7jkv by Molmil
Crystal Structure of SARS-CoV-2 main protease in complex with an inhibitor GRL-2420
Descriptor: 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
Authors:Bulut, H, Hattori, S.I, Das, D, Murayama, K, Mitsuya, H.
Deposit date:2020-07-29
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:A small molecule compound with an indole moiety inhibits the main protease of SARS-CoV-2 and blocks virus replication.
Nat Commun, 12, 2021
5KAO
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BU of 5kao by Molmil
Crystal structure of wild type HIV-1 protease in complex with GRL-10413
Descriptor: [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate, protease
Authors:Yedidi, R.S, Delino, N.S, Das, D, Kaufman, J.D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
Deposit date:2016-06-01
Release date:2016-08-31
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A Modified P1 Moiety Enhances In Vitro Antiviral Activity against Various Multidrug-Resistant HIV-1 Variants and In Vitro Central Nervous System Penetration Properties of a Novel Nonpeptidic Protease Inhibitor, GRL-10413.
Antimicrob.Agents Chemother., 60, 2016
4RVJ
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BU of 4rvj by Molmil
Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with amprenavir
Descriptor: HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
Authors:Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Mitsuya, H.
Deposit date:2014-11-26
Release date:2016-05-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1
To be Published
4RVI
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BU of 4rvi by Molmil
Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL0519
Descriptor: (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, HIV-1 protease
Authors:Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
Deposit date:2014-11-26
Release date:2016-05-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1
To be Published
4RVX
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Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL079
Descriptor: (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide, HIV-1 Protease
Authors:Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
Deposit date:2014-11-28
Release date:2016-05-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.955 Å)
Cite:Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1.
To be Published
5TYS
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BU of 5tys by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-142
Descriptor: (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-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease
Authors:Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
Deposit date:2016-11-21
Release date:2017-10-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.007 Å)
Cite:A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency.
Elife, 6, 2017
5TYR
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BU of 5tyr by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-121
Descriptor: (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]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease
Authors:Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
Deposit date:2016-11-21
Release date:2017-10-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency.
Elife, 6, 2017
8UH8
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BU of 8uh8 by Molmil
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
8UH5
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BU of 8uh5 by Molmil
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
8UH9
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BU of 8uh9 by Molmil
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
Last modified:2024-10-23
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
6UWC
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BU of 6uwc by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08613
Descriptor: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease
Authors:Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H.
Deposit date:2019-11-05
Release date:2020-11-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro.
Antimicrob.Agents Chemother., 66, 2022
6UWB
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BU of 6uwb by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08513
Descriptor: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease
Authors:Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H.
Deposit date:2019-11-05
Release date:2020-11-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro.
Antimicrob.Agents Chemother., 66, 2022
5COK
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BU of 5cok by Molmil
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
5COP
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BU of 5cop by Molmil
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
5CON
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BU of 5con by Molmil
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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数据于2024-10-30公开中

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