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PDB: 290 件
6VOE
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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
分子名称: (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, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2020-01-30
公開日2020-05-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献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
2IEN
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BU of 2ien by Molmil
Crystal structure analysis of HIV-1 protease with a potent non-peptide inhibitor (UIC-94017)
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, ACETIC ACID, CHLORIDE ION, ...
著者Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Manna, D, Hussain, A.K, Leshchenko, S, Ghosh, A.K, Louis, J.M, Harrison, R.W, Weber, I.T.
登録日2006-09-19
公開日2006-10-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献High Resolution Crystal Structures of HIV-1 Protease with a Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains.
J.Mol.Biol., 338, 2004
2AVQ
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BU of 2avq by Molmil
Kinetics, stability, and structural changes in high resolution crystal structures of HIV-1 protease with drug resistant mutations L24I, I50V, AND G73S
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, ...
著者Liu, F, Boross, P.I, Wang, Y.F, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T.
登録日2005-08-30
公開日2006-01-24
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Kinetic, stability, and structural changes in high-resolution crystal structures of HIV-1 protease with drug-resistant mutations L24I, I50V, and G73S.
J.Mol.Biol., 354, 2005
3D1Z
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BU of 3d1z by Molmil
Crystal structure of HIV-1 mutant I54M and inhibitor 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, ACETIC ACID, CHLORIDE ION, ...
著者Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T.
登録日2008-05-07
公開日2008-05-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
2HC0
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BU of 2hc0 by Molmil
Structure of HIV protease 6X mutant in complex with AB-2.
分子名称: BROMIDE ION, Protease, [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE
著者Heaslet, H, Brik, A, Lin, Y.-C, Elder, J.H, Stout, C.D.
登録日2006-06-14
公開日2007-06-26
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Structure of HIV Protease 6X Mutant in complex with AB-2
To be Published
2A1E
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BU of 2a1e by Molmil
High resolution structure of HIV-1 PR with TS-126
分子名称: ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Demitri, N, Geremia, S, Randaccio, L, Wuerges, J, Benedetti, F, Berti, F, Dinon, F, Campaner, P, Tell, G.
登録日2005-06-20
公開日2006-02-21
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献A potent HIV protease inhibitor identified in an epimeric mixture by high-resolution protein crystallography.
Chemmedchem, 1, 2006
4FLG
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BU of 4flg by Molmil
HIV-1 protease mutant I47V complexed with reaction intermediate
分子名称: CHLORIDE ION, GLUTAMIC ACID, GLYCEROL, ...
著者Yu, X, Shen, C.H, Weber, I.T.
登録日2012-06-14
公開日2012-10-17
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Capturing the Reaction Pathway in Near-Atomic-Resolution Crystal Structures of HIV-1 Protease.
Biochemistry, 51, 2012
4J55
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BU of 4j55 by Molmil
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor GRL-02031
分子名称: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, Protease
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2013-02-07
公開日2013-05-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Extreme Multidrug Resistant HIV-1 Protease with 20 Mutations Is Resistant to Novel Protease Inhibitors with P1'-Pyrrolidinone or P2-Tris-tetrahydrofuran.
J.Med.Chem., 56, 2013
3TL9
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BU of 3tl9 by Molmil
crystal structure of HIV protease model precursor/Saquinavir complex
分子名称: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, GLYCEROL, ...
著者Agniswamy, J, Sayer, J, Weber, I, Louis, J.
登録日2011-08-29
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease.
Biochemistry, 51, 2012
7N6T
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BU of 7n6t by Molmil
Crystal structure of inhibitor-free HIV-1 PRS17 revertant mutant PRS17 V48G
分子名称: Protease
著者Burnaman, S.H, Wang, Y.-F, Weber, I.T.
登録日2021-06-09
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Revertant mutation V48G alters conformational dynamics of highly drug resistant HIV protease PRS17.
J.Mol.Graph.Model., 108, 2021
2AOF
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BU of 2aof by Molmil
Crystal structure analysis of HIV-1 Protease mutant V82A with a substrate analog P1-P6
分子名称: ACETIC ACID, CHLORIDE ION, PEPTIDE INHIBITOR, ...
著者Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Liu, F, Chen, X, Tozser, J, Harrison, R.W, Weber, I.T.
登録日2005-08-12
公開日2006-01-17
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Molecular basis for substrate recognition and drug resistance from 1.1 to 1.6 angstroms resolution crystal structures of HIV-1 protease mutants with substrate analogs.
Febs J., 272, 2005
2O4L
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BU of 2o4l by Molmil
Crystal Structure of HIV-1 Protease (Q7K, I50V) in Complex with Tipranavir
分子名称: CHLORIDE ION, GLYCEROL, N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE, ...
著者Armstrong, A.A, Muzammil, S, Jakalian, A, Bonneau, P.R, Schmelmer, V, Freire, E, Amzel, L.M.
登録日2006-12-04
公開日2006-12-12
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations.
J.Virol., 81, 2007
2QD8
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BU of 2qd8 by Molmil
HIV-1 Protease Mutant I84V with potent Antiviral inhibitor GRL-98065
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ...
著者Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T.
登録日2007-06-20
公開日2008-04-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
2BB9
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BU of 2bb9 by Molmil
Structure of HIV1 protease and AKC4p_133a complex.
分子名称: 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
著者Smith III, A.B, Charnley, A.K, Kuo, L.C, Munshi, S.
登録日2005-10-17
公開日2005-11-15
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors possessing augmented P2' side chains
Bioorg.Med.Chem.Lett., 16, 2006
3TKG
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BU of 3tkg by Molmil
crystal structure of HIV model protease precursor/saquinavir complex
分子名称: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, GLYCEROL, ...
著者Agniswamy, J, Sayer, J, Weber, I, Louis, J.
登録日2011-08-26
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease.
Biochemistry, 51, 2012
3UCB
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BU of 3ucb by Molmil
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 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, Protease
著者Agniswamy, J, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T.
登録日2011-10-26
公開日2012-03-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.38 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
3QN8
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HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor
分子名称: (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease
著者Lindemann, I, Heine, A, Klebe, G.
登録日2011-02-08
公開日2012-02-08
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.382 Å)
主引用文献Novel inhibitors for HIV-1 protease
To be Published
7N6V
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BU of 7n6v by Molmil
Crystal structure of HIV-1 Protease multiple mutants PRS17 with Revertant mutation V48G bound to inhibitor Amprenavir
分子名称: GLYCEROL, Protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
著者Burnaman, S.H, Wang, Y.-F, Weber, I.T.
登録日2021-06-09
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Revertant mutation V48G alters conformational dynamics of highly drug resistant HIV protease PRS17.
J.Mol.Graph.Model., 108, 2021
3QIH
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BU of 3qih by Molmil
HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor
分子名称: (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease, ...
著者Lindemann, I, Heine, A, Klebe, G.
登録日2011-01-27
公開日2012-02-01
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Novel inhibitors for HIV-1 protease
To be Published
2AOD
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BU of 2aod by Molmil
Crystal structure analysis of HIV-1 protease with a substrate analog P2-NC
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, HIV-1 PROTEASE, ...
著者Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Liu, F, Chen, X, Tozser, J, Harrison, R.W, Weber, I.T.
登録日2005-08-12
公開日2006-01-17
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Molecular basis for substrate recognition and drug resistance from 1.1 to 1.6 angstroms resolution crystal structures of HIV-1 protease mutants with substrate analogs.
Febs J., 272, 2005
3CYW
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BU of 3cyw by Molmil
Effect of Flap Mutations on Structure of HIV-1 Protease and Inhibition by Saquinavir and 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, CHLORIDE ION, GLYCEROL, ...
著者Liu, F, Weber, I.T.
登録日2008-04-27
公開日2008-05-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
4FM6
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BU of 4fm6 by Molmil
HIV-1 protease mutant V32I complexed with reaction intermediate
分子名称: CHLORIDE ION, GLYCEROL, HIV-1 protease, ...
著者Shen, C.H, Weber, I.T.
登録日2012-06-15
公開日2012-10-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Capturing the Reaction Pathway in Near-Atomic-Resolution Crystal Structures of HIV-1 Protease.
Biochemistry, 51, 2012
1SDV
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BU of 1sdv by Molmil
Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site.
分子名称: CHLORIDE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, protease RETROPEPSIN
著者Mahalingam, B, Wang, Y.-F, Boross, P.I, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T.
登録日2004-02-14
公開日2004-05-25
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Crystal structures of HIV protease V82A and L90M mutants reveal changes in the indinavir-binding site
Eur.J.Biochem., 271, 2004
2AOI
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BU of 2aoi by Molmil
Crystal structure analysis of HIV-1 protease with a substrate analog P1-P6
分子名称: PEPTIDE INHIBITOR, POL POLYPROTEIN, SULFATE ION
著者Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Liu, F, Chen, X, Tozser, J, Harrison, R.W, Weber, I.T.
登録日2005-08-12
公開日2006-01-17
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Molecular basis for substrate recognition and drug resistance from 1.1 to 1.6 angstroms resolution crystal structures of HIV-1 protease mutants with substrate analogs.
Febs J., 272, 2005
2QNP
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BU of 2qnp by Molmil
HIV-1 Protease in complex with a iodo decorated pyrrolidine-based inhibitor
分子名称: CHLORIDE ION, Gag-Pol polyprotein (Pr160Gag-Pol), N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-07-19
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008

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