7MA2
 
 | | HIV-1 Protease (I84V) in Complex with a Darunavir Derivative | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION | | 著者 | Lockbaum, G.J, Schiffer, C.A. | | 登録日 | 2021-03-31 | | 公開日 | 2022-04-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.869 Å) | | 主引用文献 | HIV-1 Protease (I84V) in Complex with a Darunavir Derivative
To Be Published
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4ID1
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7LE3
 | | HIV-1 Protease WT (NL4-3) in Complex with UMass5 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]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 | 2022-01-26 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.87 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
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7M9G
 | | HIV-1 Protease (I84V) in Complex with LR2-18 | | 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-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease, SULFATE ION | | 著者 | Lockbaum, G.J, Schiffer, C.A. | | 登録日 | 2021-03-31 | | 公開日 | 2022-04-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | HIV-1 Protease (I84V) in Complex with LR2-18
To Be Published
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7MAJ
 | | HIV-1 Protease (I84V) in Complex with PU6 (LR3-66) | | 分子名称: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)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, Schiffer, C.A. | | 登録日 | 2021-03-31 | | 公開日 | 2022-04-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.871 Å) | | 主引用文献 | HIV-1 Protease in Complex with ligands
To Be Published
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7MAB
 | | HIV-1 Protease (I84V) in Complex with GS-8374 | | 分子名称: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease, SULFATE ION | | 著者 | Lockbaum, G.J, Schiffer, C.A. | | 登録日 | 2021-03-31 | | 公開日 | 2022-04-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.879 Å) | | 主引用文献 | HIV-1 Protease (I84V) in Complex with GS-8374
To Be Published
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3AVH
 | | Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site | | 分子名称: | ACETIC ACID, CHLORIDE ION, Integrase, ... | | 著者 | Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. | | 登録日 | 2011-03-05 | | 公開日 | 2012-01-18 | | 最終更新日 | 2013-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site.
Chembiochem, 12, 2011
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3AVL
 | | Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site | | 分子名称: | ACETIC ACID, CHLORIDE ION, Integrase, ... | | 著者 | Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. | | 登録日 | 2011-03-05 | | 公開日 | 2012-01-18 | | 最終更新日 | 2013-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site.
Chembiochem, 12, 2011
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3AVM
 | | Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site | | 分子名称: | ACETIC ACID, CHLORIDE ION, Integrase, ... | | 著者 | Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. | | 登録日 | 2011-03-05 | | 公開日 | 2012-01-18 | | 最終更新日 | 2013-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site.
Chembiochem, 12, 2011
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7M9M
 | | HIV-1 Protease WT (NL4-3) in Complex with LR3-55 | | 分子名称: | Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate | | 著者 | Lockbaum, G.J, Schiffer, C.A. | | 登録日 | 2021-03-31 | | 公開日 | 2022-04-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.881 Å) | | 主引用文献 | HIV-1 Protease in Complex with ligands
To Be Published
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7MAH
 | | HIV-1 Protease (I84V) in Complex with PU4 (LR2-78) | | 分子名称: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)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, Schiffer, C.A. | | 登録日 | 2021-03-31 | | 公開日 | 2022-04-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.881 Å) | | 主引用文献 | HIV-1 Protease (I84V) in Complex with PU4 (LR2-78)
To Be Published
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7UOQ
 | | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID | | 分子名称: | (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid, Integrase, SULFATE ION | | 著者 | Lewis, H.A, Muckelbauer, J.K. | | 登録日 | 2022-04-13 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.8867 Å) | | 主引用文献 | Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7LEB
 | | HIV-1 Protease WT (NL4-3) in Complex with PU2 (LR2-79) | | 分子名称: | Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}butyl]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 (1.89 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
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6OXQ
 | | HIV-1 Protease NL4-3 WT in Complex with UMass8 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}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 (1.89 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
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2XV6
 | | Crystal structure of the HIV-1 capsid protein C-terminal domain (146- 220) in complex with a camelid VHH. | | 分子名称: | CAMELID VHH 9, CAPSID PROTEIN P24 | | 著者 | Igonet, S, Vaney, M.C, Bartonova, V, Helma, J, Rothbauer, U, Leonhardt, H, Stura, E, Krausslich, H.-G, Rey, F.A. | | 登録日 | 2010-10-22 | | 公開日 | 2011-10-12 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Targeting HIV-1 Virion Formation with Nanobodies -Implications for the Design of Assembly Inhibitors
To be Published
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7M9V
 | | HIV-1 Protease (I84V) in Complex with NR01-141 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION | | 著者 | Lockbaum, G.J, Schiffer, C.A. | | 登録日 | 2021-03-31 | | 公開日 | 2022-08-31 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.891 Å) | | 主引用文献 | HIV-1 Protease (I84V) in Complex with NR01-141
To Be Published
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7M9R
 | | HIV-1 Protease WT (NL4-3) in Complex with LR4-44 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate, Protease, SULFATE ION | | 著者 | Lockbaum, G.J, Schiffer, C.A. | | 登録日 | 2021-03-31 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.891 Å) | | 主引用文献 | HIV-1 Protease WT (NL4-3) in Complex with LR4-44
To Be Published
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7M9H
 | | HIV-1 Protease (I84V) in Complex with LR2-20 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION | | 著者 | Lockbaum, G.J, Schiffer, C.A. | | 登録日 | 2021-03-31 | | 公開日 | 2022-04-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.891 Å) | | 主引用文献 | HIV-1 Protease (I84V) in Complex with LR2-20
To Be Published
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6PJD
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-32 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]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 (1.892 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
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7MAN
 | | HIV-1 Protease (I84V) 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, Schiffer, C.A. | | 登録日 | 2021-03-31 | | 公開日 | 2022-04-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.892 Å) | | 主引用文献 | HIV-1 Protease (I84V) in Complex with PU9 (LR2-80)
To Be Published
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7M9O
 | | HIV-1 Protease (I84V) in Complex with LR3-48 | | 分子名称: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | | 著者 | Lockbaum, G.J, Schiffer, C.A. | | 登録日 | 2021-03-31 | | 公開日 | 2022-04-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.895 Å) | | 主引用文献 | HIV-1 Protease in Complex with ligands
To Be Published
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7MAL
 | | HIV-1 Protease (I84V) in Complex with PU8 (LR4-06) | | 分子名称: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}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, Schiffer, C.A. | | 登録日 | 2021-03-31 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.898 Å) | | 主引用文献 | HIV-1 Protease (I84V) in Complex with PU8 (LR4-06)
To Be Published
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4DGA
 | | TRIMCyp cyclophilin domain from Macaca mulatta: HIV-1 CA(O-loop) complex | | 分子名称: | TRIMCyp, capsid protein | | 著者 | Caines, M.E.C, Bichel, K, Price, A.J, McEwan, W.A, James, L.C. | | 登録日 | 2012-01-25 | | 公開日 | 2012-02-08 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Diverse HIV viruses are targeted by a conformationally dynamic antiviral.
Nat.Struct.Mol.Biol., 19, 2012
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4AHR
 | | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | | 分子名称: | 3-(1,3-benzodioxol-5-yl)propanoic acid, ACETIC ACID, GLYCEROL, ... | | 著者 | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | | 登録日 | 2012-02-07 | | 公開日 | 2012-12-19 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
J.Biomol.Screen, 18, 2013
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4AHU
 | | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | | 分子名称: | 1,2-ETHANEDIOL, 1H-INDOLE-3-CARBOXYLIC ACID, ACETIC ACID, ... | | 著者 | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | | 登録日 | 2012-02-07 | | 公開日 | 2012-12-19 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
J.Biomol.Screen, 18, 2013
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