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PDB: 684 件
2XYF
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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
8DXH
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HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroquinazolin-4-ol at W266 site
分子名称: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoranyl-3,4-dihydroquinazolin-4-ol, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
8DXJ
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BU of 8dxj by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site
分子名称: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
1EC3
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BU of 1ec3 by Molmil
HIV-1 protease in complex with the inhibitor MSA367
分子名称: HIV-1 PROTEASE, N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL-PYRIDINE]
著者Unge, T.
登録日2000-01-25
公開日2002-06-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Eur.J.Biochem., 270, 2003
2ZD1
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BU of 2zd1 by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with TMC278 (Rilpivirine), A Non-nucleoside RT Inhibitor
分子名称: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, ...
著者Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E.
登録日2007-11-16
公開日2008-02-12
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
1BWB
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BU of 1bwb by Molmil
HIV-1 PROTEASE (V82F/I84V) DOUBLE MUTANT COMPLEXED WITH SD146 OF DUPONT PHARMACEUTICALS
分子名称: PROTEIN (HIV-1 PROTEASE), [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE]
著者Ala, P, Chang, C.H.
登録日1998-09-22
公開日1998-09-30
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Counteracting HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with XV638 and SD146, cyclic urea amides with broad specificities.
Biochemistry, 37, 1998
6AOC
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Crystal Structure of an N-Hydroxythienopyrimidine-2,4-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase
分子名称: 1,2-ETHANEDIOL, 6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione, MANGANESE (II) ION, ...
著者Kirby, K.A, Sarafianos, S.G.
登録日2017-08-15
公開日2018-08-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design, synthesis and biological evaluations of N-Hydroxy thienopyrimidine-2,4-diones as inhibitors of HIV reverse transcriptase-associated RNase H.
Eur J Med Chem, 141, 2017
4CP7
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Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
分子名称: CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
著者deRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M.
登録日2014-01-31
公開日2014-12-10
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
4CPR
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BU of 4cpr by Molmil
Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
分子名称: CHLORIDE ION, PROTEASE, methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
著者DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M.
登録日2014-02-08
公開日2014-12-17
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
1HVH
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BU of 1hvh by Molmil
NONPEPTIDE CYCLIC CYANOGUANIDINES AS HIV PROTEASE INHIBITORS
分子名称: HIV-1 PROTEASE, {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL) -2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}
著者Chang, C.-H.
登録日1997-12-13
公開日1998-12-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Nonpeptide cyclic cyanoguanidines as HIV-1 protease inhibitors: synthesis, structure-activity relationships, and X-ray crystal structure studies.
J.Med.Chem., 41, 1998
3ZPU
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BU of 3zpu by Molmil
Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
分子名称: CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
著者Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M.
登録日2013-03-01
公開日2013-11-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
7XJ7
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BU of 7xj7 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2022-04-15
公開日2022-04-27
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.8 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
7XJ4
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BU of 7xj4 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, S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate, ...
著者Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T.
登録日2022-04-15
公開日2022-04-27
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.8 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
4ICL
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BU of 4icl by Molmil
HIV-1 reverse transcriptase with bound fragment at the incoming dNTP binding site
分子名称: 4-(4-methylpiperazin-1-yl)benzoic acid, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ...
著者Bauman, J.D, Patel, D, Arnold, E.
登録日2012-12-10
公開日2013-02-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
1G35
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CRYSTAL STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH INHIBITOR, AHA024
分子名称: 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL, HIV-1 PROTEASE
著者Lindberg, J, Unge, T.
登録日2000-10-23
公開日2001-06-06
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors.
J.Med.Chem., 44, 2001
1QBR
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BU of 1qbr by Molmil
HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY
分子名称: HIV-1 PROTEASE, [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-D IYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE]
著者Ala, P, Chang, C.-H.
登録日1997-04-25
公開日1997-10-15
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV.
J.Med.Chem., 40, 1997
1QBS
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BU of 1qbs by Molmil
HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY
分子名称: HIV-1 PROTEASE, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE
著者Ala, P, Chang, C.-H.
登録日1997-04-25
公開日1997-10-15
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Cyclic HIV protease inhibitors: synthesis, conformational analysis, P2/P2' structure-activity relationship, and molecular recognition of cyclic ureas.
J.Med.Chem., 39, 1996
1HVK
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BU of 1hvk by Molmil
INFLUENCE OF STEREOCHEMISTRY ON ACTIVITY AND BINDING MODES FOR C2 SYMMETRY-BASED DIOL INHIBITORS OF HIV-1 PROTEASE
分子名称: HIV-1 PROTEASE, N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
著者Bhat, T.N, Hosur, M.V, Baldwin, E.T, Erickson, J.W.
登録日1994-01-26
公開日1994-04-30
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Influence of Stereochemistry on Activity and Binding Modes for C2 Symmetry-Based Diol Inhibitors of HIV-1 Protease
J.Am.Chem.Soc., 116, 1994
3AO2
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BU of 3ao2 by Molmil
Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase
分子名称: (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine, ...
著者Wielens, J, Chalmers, D.K, Headey, S.J, Parker, M.W, Scanlon, M.J.
登録日2010-09-20
公開日2011-03-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
1QBU
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HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY
分子名称: HIV-1 PROTEASE, [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN] METHYL-2-THIAZOLYLBENZAMIDE
著者Ala, P, Chang, C.-H.
登録日1997-04-25
公開日1997-10-15
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV.
J.Med.Chem., 40, 1997
3KT5
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BU of 3kt5 by Molmil
Crystal Structure of N88S mutant HIV-1 Protease
分子名称: Protease
著者Bihani, S.C, Das, A, Prashar, V, Ferrer, J.L, Hosur, M.V.
登録日2009-11-24
公開日2010-02-16
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.801 Å)
主引用文献Resistance mechanism revealed by crystal structures of unliganded nelfinavir-resistant HIV-1 protease non-active site mutants N88D and N88S.
Biochem.Biophys.Res.Commun., 389, 2009
5HRP
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BU of 5hrp by Molmil
HIV Integrase Catalytic Domain containing F185K + A124T mutations complexed with GSK0002
分子名称: (2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid, 1,2-ETHANEDIOL, CACODYLATE ION, ...
著者Nolte, R.T.
登録日2016-01-24
公開日2016-12-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Structural Basis for Inhibitor-Induced Aggregation of HIV Integrase.
PLoS Biol., 14, 2016
1D4J
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BU of 1d4j by Molmil
HIV-1 protease in complex with the inhibitor MSL370
分子名称: 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE, HIV-1 PROTEASE
著者Unge, T.
登録日1999-10-04
公開日2002-06-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors.
Eur.J.Biochem., 270, 2003
1D4H
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HIV-1 Protease in complex with the inhibitor BEA435
分子名称: 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAMIDE (2-HYDROXY-INDAN-1-YL)-AMIDE, HIV-1 PROTEASE
著者Unge, T.
登録日1999-10-04
公開日2002-06-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors.
Eur.J.Biochem., 270, 2003
1D4I
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HIV-1 protease in complex with the inhibitor BEA425
分子名称: 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDROXY-INDAN-1-YL)-AMIDE], HIV-1 PROTEASE
著者Unge, T.
登録日1999-10-04
公開日2002-06-26
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors.
Eur.J.Biochem., 270, 2003

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