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PDB: 491 件
2YNG
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BU of 2yng by Molmil
HIV-1 Reverse Transcriptase in complex with inhibitor GSK560
分子名称: 2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide, MAGNESIUM ION, P51 RT, ...
著者Chong, P, Sebahar, P, Youngman, M, Garrido, D, Zhang, H, Stewart, E.L, Nolte, R.T, Wang, L, Ferris, R.G, Edelstein, M, Weaver, K, Mathis, A, Peat, A.
登録日2012-10-14
公開日2013-01-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Rational Design of Potent Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase.
J.Med.Chem., 55, 2012
1ZTZ
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BU of 1ztz by Molmil
Crystal structure of HIV protease- metallacarborane complex
分子名称: COBALT BIS(1,2-DICARBOLLIDE), PROTEASE RETROPEPSIN, autoproteolytic tetrapeptide
著者Cigler, P, Kozisek, M, Rezacova, P, Brynda, J, Otwinowski, Z, Sedlacek, J, Bodem, J, Kraeusslich, H.-G, Kral, V, Konvalinka, J.
登録日2005-05-28
公開日2005-11-01
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献From nonpeptide toward noncarbon protease inhibitors: Metallacarboranes as specific and potent inhibitors of HIV protease
Proc.Natl.Acad.Sci.USA, 102, 2005
1IZI
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BU of 1izi by Molmil
Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants
分子名称: CHLORIDE ION, proteinase, {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER
著者Weber, J, Mesters, J.R, Lepsik, M, Prejdova, J, Svec, M, Sponarova, J, Mlcochova, P, Skalicka, K, Strisovsky, K, Uhlikova, T, Soucek, M, Machala, L, Stankova, M, Vondrasek, J, Klimkait, T, Kraeusslich, H.-G, Hilgenfeld, R, Konvalinka, J.
登録日2002-10-02
公開日2002-12-23
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains
J.MOL.BIOL., 324, 2002
2HB4
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BU of 2hb4 by Molmil
Structure of HIV Protease NL4-3 in an Unliganded State
分子名称: MAGNESIUM ION, Protease, R-1,2-PROPANEDIOL
著者Heaslet, H, Tam, K, Elder, J.H, Stout, C.D.
登録日2006-06-13
公開日2007-06-26
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Conformational flexibility in the flap domains of ligand-free HIV protease.
Acta Crystallogr.,Sect.D, 63, 2007
7SLR
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BU of 7slr by Molmil
HIV Reverse Transcriptase with compound Pyr01
分子名称: 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H
著者Klein, D.J, Zebisch, M, Gu, M.
登録日2021-10-24
公開日2022-11-23
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.179 Å)
主引用文献Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1.
Sci Transl Med, 15, 2023
7XIT
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BU of 7xit by Molmil
Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester
分子名称: MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ...
著者Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T.
登録日2022-04-14
公開日2022-04-27
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity.
J.Chem.Inf.Model., 62, 2022
3KDC
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BU of 3kdc by Molmil
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10074
分子名称: (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, CHLORIDE ION, GLYCEROL, ...
著者Chufan, E.E, Kawasaki, Y, Freire, E, Amzel, L.M.
登録日2009-10-22
公開日2010-03-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献How much binding affinity can be gained by filling a cavity?
Chem.Biol.Drug Des., 75, 2010
3UHL
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BU of 3uhl by Molmil
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with p2-NC substrate analog
分子名称: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, Protease, SULFATE ION
著者Agniswamy, J, Chen-Hsiang, S, Weber, I.
登録日2011-11-03
公開日2012-03-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
2QAK
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BU of 2qak by Molmil
HIV-1 PR mutant in complex with nelfinavir
分子名称: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, PROTEASE RETROPEPSIN
著者Rezacova, P, Kozisek, M, Saskova, K, Brynda, J, Konvalinka, J.
登録日2007-06-16
公開日2008-07-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Evolutionary pathway of HIV resistance analyzed on molecular level: Enzymatic activities, 3-D structures and thermodynamics of HIV proteases resistant to nelfinavir
To be Published
2B7Z
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BU of 2b7z by Molmil
Structure of HIV-1 protease mutant bound to indinavir
分子名称: HIV-1 protease, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE
著者Clemente, J.C, Stow, L.R, Janka, L.K, Jeung, J.A, Desai, K.A, Govindasamy, L, Agbandje-McKenna, M, McKenna, R, Goodenow, M.M, Dunn, B.M.
登録日2005-10-05
公開日2006-11-14
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献In vivo, kinetic, and structural analysis of the development of ritonavir resistance
To be Published
1VRT
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BU of 1vrt by Molmil
HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT-INHIBITOR COMPLEXES
分子名称: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 REVERSE TRANSCRIPTASE, MAGNESIUM ION
著者Ren, J, Esnouf, R, Garman, E, Somers, D, Ross, C, Kirby, I, Keeling, J, Darby, G, Jones, Y, Stuart, D, Stammers, D.
登録日1995-04-19
公開日1996-04-03
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献High resolution structures of HIV-1 RT from four RT-inhibitor complexes.
Nat.Struct.Biol., 2, 1995
2Q63
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BU of 2q63 by Molmil
HIV-1 PR mutant in complex with nelfinavir
分子名称: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, PROTEASE RETROPEPSIN
著者Rezacova, P, Kozisek, M, Saskova, K, Brynda, J, Konvalinka, J.
登録日2007-06-04
公開日2008-02-26
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Molecular analysis of the HIV-1 resistance development: enzymatic activities, crystal structures, and thermodynamics of nelfinavir-resistant HIV protease mutants
J.Mol.Biol., 374, 2007
1RTH
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BU of 1rth by Molmil
HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT-INHIBITOR COMPLEXES
分子名称: 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE, HIV-1 REVERSE TRANSCRIPTASE
著者Ren, J, Esnouf, R, Garman, E, Somers, D, Ross, C, Kirby, I, Keeling, J, Darby, G, Jones, Y, Stuart, D, Stammers, D.
登録日1995-05-03
公開日1996-04-03
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献High resolution structures of HIV-1 RT from four RT-inhibitor complexes.
Nat.Struct.Biol., 2, 1995
1Z8C
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BU of 1z8c by Molmil
Crystal structure of the complex of mutant HIV-1 protease (l63P, A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2
分子名称: N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN, SULFATE ION
著者Duskova, J, Skalova, T, Dohnalek, J, Petrokova, H, Hasek, J.
登録日2005-03-30
公開日2006-03-21
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Mutational Study of Pseudopeptide Inhibitor Binding to HIV-1 Protease; Analysis of Four X-ray Structures
To be Published
1LZQ
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BU of 1lzq by Molmil
Crystal structure of the complex of mutant HIV-1 protease (A71V, V82T, I84V) with an ethylenamine peptidomimetic inhibitor BOC-PHE-PSI[CH2CH2NH]-PHE-GLU-PHE-NH2
分子名称: BETA-MERCAPTOETHANOL, N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN
著者Skalova, T, Hasek, J, Dohnalek, J, Petrokova, H, Buchtelova, E, Soucek, M, Majer, P, Uhlikova, T, Konvalinka, J.
登録日2002-06-11
公開日2003-04-29
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献An Ethylenamine Inhibitor Binds Tightly to Both Wild Type and Mutant HIV-1 Proteases. Structure and Energy Study
J.Med.Chem., 46, 2003
3DLG
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BU of 3dlg by Molmil
Crystal structure of hiv-1 reverse transcriptase in complex with GW564511.
分子名称: N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide, P51 RT, PHOSPHATE ION, ...
著者Ren, J, Chamberlain, P.P, Stammers, D.K.
登録日2008-06-27
公開日2008-08-12
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural basis for the improved drug resistance profile of new generation benzophenone non-nucleoside HIV-1 reverse transcriptase inhibitors.
J.Med.Chem., 51, 2008
1U8G
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BU of 1u8g by Molmil
Crystal structure of a HIV-1 Protease in complex with peptidomimetic inhibitor KI2-PHE-GLU-GLU-NH2
分子名称: PROTEASE RETROPEPSIN, peptidomimetic inhibitor KI2-PHE-GLU-GLU-NH2
著者Brynda, J, Rezacova, P, Fabry, M, Horejsi, M, Hradilek, M, Soucek, R, Stouracova, R, Konvalinka, J, Sedlacek, J.
登録日2004-08-06
公開日2004-11-02
最終更新日2018-02-14
実験手法X-RAY DIFFRACTION (2.201 Å)
主引用文献Inhibitor binding at the protein interface in crystals of a HIV-1 protease complex.
Acta Crystallogr.,Sect.D, 60, 2004
8JYH
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BU of 8jyh by Molmil
Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with laccaic acid C
分子名称: 7-[5-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid, MANGANESE (II) ION, Pol protein,Pol protein,HIV-1 Reverse Transcriptase RNase H active domain, ...
著者Ito, Y, Lu, H, Kitajima, M, Ishikawa, H, Nakata, Y, Iwatani, Y, Hoshino, T.
登録日2023-07-03
公開日2023-08-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Sticklac-Derived Natural Compounds Inhibiting RNase H Activity of HIV-1 Reverse Transcriptase.
J.Nat.Prod., 86, 2023
3T11
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BU of 3t11 by Molmil
Dimeric inhibitor of HIV-1 protease.
分子名称: (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Brynda, J, Rezacova, P, Saskova, G.K, Kozisek, M, Konvalinka, J.
登録日2011-07-21
公開日2012-08-22
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Dimeric inhibitor of HIV-1 protease.
To be Published
1UPJ
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BU of 1upj by Molmil
HIV-1 PROTEASE COMPLEX WITH U095438 [3-[1-(4-BROMOPHENYL) ISOBUTYL]-4-HYDROXYCOUMARIN
分子名称: 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE, HIV-1 PROTEASE
著者Watenpaugh, K.D, Mulichak, A.M, Janakiraman, M.N.
登録日1996-03-04
公開日1996-10-14
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors.
J.Med.Chem., 38, 1995
3LP1
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BU of 3lp1 by Molmil
HIV-1 reverse transcriptase with inhibitor
分子名称: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 3-cyclopentyl-1,4-dihydroxy-1,8-naphthyridin-2(1H)-one, MANGANESE (II) ION, ...
著者Yan, Y, Munshi, S.K, Prasad, G.S, Su, H.P.
登録日2010-02-04
公開日2010-06-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
3TTP
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BU of 3ttp by Molmil
Structure of multiresistant HIV-1 protease in complex with darunavir
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Saskova, K.G, Brynda, J, Kozisek, M, Konvalinka, J, Rezacova, P.
登録日2011-09-15
公開日2012-09-26
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Thermodynamic and structural analysis of HIV protease resistance to darunavir - analysis of heavily mutated patient-derived HIV-1 proteases.
Febs J., 281, 2014
7DZM
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BU of 7dzm by Molmil
Crystal Structure of the cross-restricted T18A TCR and HLAB8101 bound to HIV-1 Gag TL9 peptide
分子名称: Beta-2-microglobulin, Gag-Pol polyprotein, MHC class I antigen, ...
著者Liu, Y, Yin, L.
登録日2021-01-25
公開日2022-01-26
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Cross-reactive TCR with alloreactivity for immunodominant HIV-1 epitope Gag TL9 with enhanced control of viral infection
Biorxiv, 2021
6VQ2
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BU of 6vq2 by Molmil
HLA-B*27:05 presenting an HIV-1 14mer peptide
分子名称: 14-mer peptide, Beta-2-microglobulin, GLYCEROL, ...
著者Pymm, P, Tenzer, S, Wee, E, Weimershaus, M, Burgevin, A, Kollnberger, S, Gerstoft, J, Josephs, T.M, Ladell, K, Mclaren, J.E, Appay, V, Price, D.A, Fugger, L, Bell, J.I, Hansjorg, S, Van Endert, P, Harkiolaki, M, Iversen, A.K.N.
登録日2020-02-04
公開日2021-02-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Epitope length variants balance protective immune responses and viral escape in HIV-1 infection
Cell Rep, 38, 2022
6VQZ
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BU of 6vqz by Molmil
HLA-B*27:05 presenting an HIV-1 6mer peptide
分子名称: 6-mer peptide, ARGININE, Beta-2-microglobulin, ...
著者Pymm, P, Tenzer, S, Wee, E, Weimershaus, M, Burgevin, A, Kollnberger, S, Gerstoft, J, Josephs, T.M, Ladell, K, Mclaren, J.E, Appay, V, Price, D.A, Fugger, L, Bell, J.I, Hansjorg, S, Van Endert, P, Harkiolaki, M, Iversen, A.K.N.
登録日2020-02-06
公開日2021-02-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Epitope length variants balance protective immune responses and viral escape in HIV-1 infection
Cell Rep, 38, 2022

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