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PDB: 387 件
4QNB
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Disulfide stabilized HIV-1 CA hexamer in complex with PHENYL-L-PHENYLALANINAMIDE inhibitor
分子名称: CAPSID PROTEIN P24, N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE
著者Pornillos, O.
登録日2014-06-17
公開日2014-12-31
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.996 Å)
主引用文献Structural basis of HIV-1 capsid recognition by PF74 and CPSF6.
Proc.Natl.Acad.Sci.USA, 111, 2014
5VEA
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HIV Protease (PR) with TL-3 in active site and 4-methylbenzene-1,2-diamine in exosite
分子名称: 4-methylbenzene-1,2-diamine, DIMETHYL SULFOXIDE, HIV-1 protease, ...
著者Stout, C.D.
登録日2017-04-04
公開日2018-04-25
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Fragment-based campaign for the identification of potential exosite binders of HIV-1 Protease
to be published
4CJP
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Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid, CHLORIDE ION, INTEGRASE, ...
著者Peat, T.S.
登録日2013-12-22
公開日2014-01-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
7LEA
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HIV-1 Protease WT (NL4-3) in Complex with PU1 (LR3-46)
分子名称: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
著者Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
登録日2021-01-14
公開日2022-01-26
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
7LEH
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HIV-1 Protease WT (NL4-3) in Complex with PU9 (LR2-80)
分子名称: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
著者Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
登録日2021-01-14
公開日2022-01-26
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
3LPT
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HIV integrase
分子名称: (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid, 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol, CALCIUM ION, ...
著者Nicolet, S, Christ, F, Voet, A, Marchand, A, Strelkov, S.V, de Maeyer, M, Chaltin, P, Debyzer, Z.
登録日2010-02-05
公開日2010-05-12
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication.
Nat.Chem.Biol., 6, 2010
6OY1
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HIV-1 Protease NL4-3 WT in Complex with LR2-26
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION
著者Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
登録日2019-05-14
公開日2019-08-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
5HVP
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BU of 5hvp by Molmil
CRYSTALLOGRAPHIC ANALYSIS OF A COMPLEX BETWEEN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AND ACETYL-PEPSTATIN AT 2.0-ANGSTROMS RESOLUTION
分子名称: ACETYL-*PEPSTATIN, CHLORIDE ION, HIV-1 PROTEASE
著者Fitzgerald, P.M.D, Mckeever, B.M, Vanmiddlesworth, J.F, Springer, J.P.
登録日1990-04-30
公開日1991-10-15
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-A resolution.
J.Biol.Chem., 265, 1990
6OY0
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BU of 6oy0 by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR2-21
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION
著者Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
登録日2019-05-14
公開日2019-08-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
4CGD
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BU of 4cgd by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid, ACETIC ACID, ...
著者Peat, T.S.
登録日2013-11-22
公開日2013-12-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
1BL3
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BU of 1bl3 by Molmil
CATALYTIC DOMAIN OF HIV-1 INTEGRASE
分子名称: INTEGRASE, MAGNESIUM ION
著者Maignan, S, Guilloteau, J.P, Zhou-Liu, Q, Clement-Mella, C, Mikol, V.
登録日1998-07-23
公開日1998-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structures of the catalytic domain of HIV-1 integrase free and complexed with its metal cofactor: high level of similarity of the active site with other viral integrases.
J.Mol.Biol., 282, 1998
4E1N
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BU of 4e1n by Molmil
Crystal Structure of HIV-1 Integrase with a non-catayltic site inhibitor
分子名称: (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, HIV-1 integrase
著者Lansdon, E.B.
登録日2012-03-06
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献New Class of HIV-1 Integrase (IN) Inhibitors with a Dual Mode of Action.
J.Biol.Chem., 287, 2012
5VJ3
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BU of 5vj3 by Molmil
HIV Protease (PR) in open form with Mg2+ in active site and HIVE-9 in eye site
分子名称: 4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide, MAGNESIUM ION, Protease
著者Tiefenbrunn, T, Stout, C.D.
登録日2017-04-18
公開日2018-04-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Fragment-based campaign for the identification of potential exosite binders of HIV-1 Protease
to be published
3ZSZ
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BU of 3zsz by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
分子名称: (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM, ACETATE ION, CHLORIDE ION, ...
著者Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J.
登録日2011-07-01
公開日2012-07-11
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
8BV2
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Biological and structural analysis of new potent Integrase-LEDGF allosteric HIV-1 inhibitors
分子名称: (2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, MAGNESIUM ION, ...
著者Ruff, M, Benarous, R.
登録日2022-12-01
公開日2023-06-07
最終更新日2023-07-26
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase.
Antimicrob.Agents Chemother., 67, 2023
4CHN
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BU of 4chn by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid, ACETATE ION, ...
著者Peat, T.S.
登録日2013-12-04
公開日2013-12-11
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4JMU
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BU of 4jmu by Molmil
Crystal structure of HIV matrix residues 1-111 in complex with inhibitor
分子名称: 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid, Gag-Pol polyprotein, SULFATE ION
著者Lemke, C.T.
登録日2013-03-14
公開日2013-10-30
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Enantiomeric Atropisomers Inhibit HCV Polymerase and/or HIV Matrix: Characterizing Hindered Bond Rotations and Target Selectivity.
J.Med.Chem., 57, 2014
7LE1
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HIV-1 Protease WT (NL4-3) in Complex with UMass2
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate, Protease, SULFATE ION
著者Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
登録日2021-01-14
公開日2022-07-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.001 Å)
主引用文献HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
6PJK
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BU of 6pjk by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR3-29
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-isoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION
著者Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
登録日2019-06-28
公開日2020-07-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.002 Å)
主引用文献Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
6OXO
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BU of 6oxo by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR2-91
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION
著者Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
登録日2019-05-14
公開日2019-08-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.003 Å)
主引用文献HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
7YF6
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BU of 7yf6 by Molmil
Crystal structure of HIV-1 protease in complex with macrocyclic peptide
分子名称: MAGNESIUM ION, Macrocyclic Peptide, Protease
著者Kusumoto, Y, Sato, S, Yamada, T, Kozono, I, Nakata, Z, Asada, N, Mitsuki, S, Wakasa-Morimoto, C, Tohru, M, Watanabe, A, Hayashi, K, Mikamiyama, H.
登録日2022-07-07
公開日2022-11-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Highly Potent and Oral Macrocyclic Peptides as a HIV-1 Protease Inhibitor: mRNA Display-Derived Hit-to-Lead Optimization.
Acs Med.Chem.Lett., 13, 2022
3DPH
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BU of 3dph by Molmil
HIV-1 capsid C-terminal domain mutant (L211S)
分子名称: HIV-1 CAPSID PROTEIN
著者Igonet, S, Vaney, M.C, Rey, F.A.
登録日2008-07-08
公開日2008-09-02
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Residues in the HIV-1 Capsid Assembly Inhibitor Binding Site Are Essential for Maintaining the Assembly-competent Quaternary Structure of the Capsid Protein.
J.Biol.Chem., 283, 2008
7WCQ
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BU of 7wcq by Molmil
Crystal structure of HIV-1 protease in complex with lactam derivative 1
分子名称: (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one, Protease
著者Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakasa-Morimoto, C, Tachibana, Y, Fumoto, M.
登録日2021-12-20
公開日2022-11-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.011 Å)
主引用文献Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template.
J.Med.Chem., 65, 2022
1B92
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MOBILITY OF AN HIV-1 INTEGRASE ACTIVE SITE LOOP IS CORRELATED WITH CATALYTIC ACTIVITY
分子名称: CACODYLATE ION, PROTEIN (INTEGRASE), SULFATE ION
著者Greenwald, J, Le, V, Butler, S.L, Bushman, F.D, Choe, S.
登録日1999-02-19
公開日1999-07-19
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献The mobility of an HIV-1 integrase active site loop is correlated with catalytic activity.
Biochemistry, 38, 1999
2B4J
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BU of 2b4j by Molmil
Structural basis for the recognition between HIV-1 integrase and LEDGF/p75
分子名称: GLYCEROL, Integrase (IN), PC4 and SFRS1 interacting protein, ...
著者Cherepanov, P, Ambrosio, A.L, Rahman, S, Ellenberger, T, Engelman, A.
登録日2005-09-24
公開日2005-10-25
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Structural basis for the recognition between HIV-1 integrase and transcriptional coactivator p75
Proc.Natl.Acad.Sci.Usa, 102, 2005

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