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PDB: 32 件
4EJD
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BU of 4ejd by Molmil
HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment 1F1 in the outside/top of flap
分子名称: 1H-indole-6-carboxylic acid, BETA-MERCAPTOETHANOL, GLYCEROL, ...
著者Tiefenbrunn, T, Stout, C.D.
登録日2012-04-06
公開日2013-05-01
最終更新日2014-02-19
実験手法X-RAY DIFFRACTION (1.103 Å)
主引用文献Small molecule regulation of protein conformation by binding in the Flap of HIV protease.
Acs Chem.Biol., 8, 2013
4DQE
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BU of 4dqe by Molmil
Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with DRV
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, ACETATE ION, Aspartyl protease
著者Schiffer, C.A, Mittal, S.
登録日2012-02-15
公開日2012-03-07
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease.
J.Am.Chem.Soc., 134, 2012
3KFR
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BU of 3kfr by Molmil
HIV Protease (PR) dimer with inhibitor TL-3 bound and fragment 1F1 in the outside/top of flap
分子名称: 1H-indole-6-carboxylic acid, BETA-MERCAPTOETHANOL, Protease, ...
著者Stout, C.D.
登録日2009-10-27
公開日2010-02-23
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
4DQB
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BU of 4dqb by Molmil
Crystal Structure of wild-type HIV-1 Protease in Complex with DRV
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, 1,2-ETHANEDIOL, Aspartyl protease, ...
著者Schiffer, C.A, Mittal, S.
登録日2012-02-15
公開日2012-03-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease.
J.Am.Chem.Soc., 134, 2012
4E43
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BU of 4e43 by Molmil
HIV protease (PR) dimer with acetate in exo site and peptide in active site
分子名称: ACETATE ION, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ...
著者Stout, C.D.
登録日2012-03-11
公開日2012-05-30
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
5AH7
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BU of 5ah7 by Molmil
Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II)
分子名称: (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, PROTEASE
著者Hohlfeld, K, Wegner, J.K, Kesteleyn, B, Linclau, B, Unge, J.
登録日2015-02-05
公開日2015-02-18
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II).
J.Med.Chem., 58, 2015
2WKZ
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BU of 2wkz by Molmil
HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic with Improved Cell-Based Antiviral Activity
分子名称: METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE, PROTEASE
著者Mahalingam, A.K, Axelsson, L, Ekegren, J.K, Wannberg, J, Kihlstrom, J, Wallberg, H, Samuelsson, B, Larhed, M, Hallberg, A, Unge, T.
登録日2009-06-19
公開日2009-12-15
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献HIV-1 Protease Inhibitors with a Transition-State Mimic Comprising a Tertiary Alcohol: Improved Antiviral Activity in Cells.
J.Med.Chem., 53, 2010
3KFP
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BU of 3kfp by Molmil
HIV Protease (PR) with inhibitor TL-3 bound, and DMSOs in exo site
分子名称: BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, Protease, ...
著者Stout, C.D.
登録日2009-10-27
公開日2010-02-23
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
3KFN
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BU of 3kfn by Molmil
HIV Protease (PR) with inhibitor TL-3 and fragment hit 4D9 by soaking
分子名称: (1S,2S)-2-methylcyclohexanol, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ...
著者Stout, C.D.
登録日2009-10-27
公開日2010-02-23
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
4DQH
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BU of 4dqh by Molmil
Crystal Structure of (R14C/E65C) HIV-1 Protease in complex with DRV
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, GLYCEROL, Wild-type HIV-1 protease dimer
著者Schiffer, C.A, Mittal, S.
登録日2012-02-15
公開日2012-03-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease.
J.Am.Chem.Soc., 134, 2012
4EJK
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BU of 4ejk by Molmil
HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment 1F1-N in the outside/top of flap
分子名称: INDOLYLPROPIONIC ACID, Protease, pepstatin
著者Tiefenbrunn, T, Stout, C.D.
登録日2012-04-06
公開日2013-05-01
最終更新日2018-03-07
実験手法X-RAY DIFFRACTION (1.794 Å)
主引用文献Small molecule regulation of protein conformation by binding in the Flap of HIV protease.
Acs Chem.Biol., 8, 2013
2XYF
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BU of 2xyf by Molmil
HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents
分子名称: METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-THIOPHEN-3-YLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, PROTEASE
著者Ohrngren, P, Wu, X, Persson, M, Ekegren, J.K, Wallberg, H, Rosenquist, A, Samuelsson, B, Unge, T, Larhed, M.
登録日2010-11-17
公開日2011-12-07
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献HIV-1 Protease Inhibitors with a Tertiary Alcohol Containing Transition-State Mimic and Various P2 and P1' Substituents
Med.Chem.Commun., 2, 2011
1PRO
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BU of 1pro by Molmil
HIV-1 PROTEASE DIMER COMPLEXED WITH A-98881
分子名称: (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE, HIV-1 PROTEASE
著者Park, C.H, Kong, X.P, Dealwis, C.G.
登録日1995-07-18
公開日1996-08-17
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A novel, picomolar inhibitor of human immunodeficiency virus type 1 protease.
J.Med.Chem., 39, 1996
3KF0
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BU of 3kf0 by Molmil
HIV Protease with fragment 4D9 bound
分子名称: (1S,2S)-2-methylcyclohexanol, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ...
著者Stout, C.D, Perryman, A.L.
登録日2009-10-27
公開日2010-02-23
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
3KFS
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BU of 3kfs by Molmil
HIV Protease (PR) dimer with inhibitor TL-3 bound and fragment 2F4 in the outside/top of flap
分子名称: 1-benzothiophen-2-ylacetic acid, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ...
著者Stout, C.D.
登録日2009-10-28
公開日2010-02-23
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
4K4Q
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BU of 4k4q by Molmil
TL-3 inhibited Trp6Ala HIV Protease with 3-bromo-2,6-dimethoxybenzoic acid bound in flap site
分子名称: 3-bromo-2,6-dimethoxybenzoic acid, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ...
著者Tiefenbrunn, T, Stout, C.D.
登録日2013-04-12
公開日2013-09-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease.
Chem.Biol.Drug Des., 83, 2014
4K4R
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BU of 4k4r by Molmil
TL-3 inhibited Trp6Ala HIV Protease with 1-bromo-2-napthoic acid bound in exosite
分子名称: 1-bromonaphthalene-2-carboxylic acid, BROMIDE ION, DIMETHYL SULFOXIDE, ...
著者Tiefenbrunn, T, Stout, C.D.
登録日2013-04-12
公開日2013-09-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease.
Chem.Biol.Drug Des., 83, 2014
1HXW
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BU of 1hxw by Molmil
HIV-1 PROTEASE DIMER COMPLEXED WITH A-84538
分子名称: HIV-1 PROTEASE, RITONAVIR
著者Park, C.H, Nienaber, V, Kong, X.P.
登録日1997-01-24
公開日1998-02-04
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献ABT-538 is a potent inhibitor of human immunodeficiency virus protease and has high oral bioavailability in humans.
Proc.Natl.Acad.Sci.USA, 92, 1995
2WL0
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BU of 2wl0 by Molmil
HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic with Improved Cell-Based Antiviral Activity
分子名称: METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE, PROTEASE
著者Mahalingam, A.K, Axelsson, L, Ekegren, J.K, Wannberg, J, Kihlstrom, J, Wallberg, H, Samuelsson, B, Larhed, M, Hallberg, A, Unge, T.
登録日2009-06-19
公開日2009-12-15
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献HIV-1 Protease Inhibitors with a Transition-State Mimic Comprising a Tertiary Alcohol: Improved Antiviral Activity in Cells.
J.Med.Chem., 53, 2010
4DQF
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BU of 4dqf by Molmil
Crystal Structure of (G16A/L38A) HIV-1 Protease in Complex with DRV
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, 1,2-ETHANEDIOL, Aspartyl protease, ...
著者Schiffer, C.A, Mittal, S.
登録日2012-02-15
公開日2012-03-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease.
J.Am.Chem.Soc., 134, 2012
4DQC
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BU of 4dqc by Molmil
Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with DRV
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, Aspartyl protease, GLYCEROL, ...
著者Schiffer, C.A, Mittal, S.
登録日2012-02-15
公開日2012-03-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease.
J.Am.Chem.Soc., 134, 2012
2XYE
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BU of 2xye by Molmil
HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents
分子名称: METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, PROTEASE
著者Ohrngren, P, Wu, X, Persson, M, Ekegren, J.K, Wallberg, H, Rosenquist, A, Samuelsson, B, Unge, T, Larhed, M.
登録日2010-11-17
公開日2011-12-07
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献HIV-1 Protease Inhibitors with a Tertiary Alcohol Containing Transition-State Mimic and Various P2 and P1' Substituents
Med.Chem.Commun., 2, 2011
4K4P
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BU of 4k4p by Molmil
TL-3 inhibited Trp6Ala HIV Protease
分子名称: HIV-1 protease, NITRATE ION, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
著者Tiefenbrunn, T, Stout, C.D.
登録日2013-04-12
公開日2013-09-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease.
Chem.Biol.Drug Des., 83, 2014
4EJ8
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BU of 4ej8 by Molmil
Apo HIV Protease (PR) dimer in closed form with fragment 1F1 in the outside/top of flap
分子名称: 1,2-ETHANEDIOL, 1H-indole-6-carboxylic acid, DIMETHYL SULFOXIDE, ...
著者Tiefenbrunn, T, Stout, C.D.
登録日2012-04-06
公開日2013-05-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.347 Å)
主引用文献Small molecule regulation of protein conformation by binding in the Flap of HIV protease.
Acs Chem.Biol., 8, 2013
1VIJ
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BU of 1vij by Molmil
HIV-1 PROTEASE COMPLEXED WITH THE INHIBITOR HOE/BAY 793 HEXAGONAL FORM
分子名称: HIV-1 PROTEASE, N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMINO]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3-METHYL-2-[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMINO]-BUTYRAMIDE
著者Lange-Savage, G, Berchtold, H, Liesum, A, Hilgenfeld, R.
登録日1997-05-07
公開日1999-01-13
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure of HOE/BAY 793 complexed to human immunodeficiency virus (HIV-1) protease in two different crystal forms--structure/function relationship and influence of crystal packing.
Eur.J.Biochem., 248, 1997

 

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