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PDB: 404 件
4CJ5
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BU of 4cj5 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
著者Peat, T.S.
登録日2013-12-19
公開日2014-01-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
7LE0
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BU of 7le0 by Molmil
HIV-1 Protease WT (NL4-3) 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, 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 (1.952 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
7M9Q
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BU of 7m9q by Molmil
HIV-1 Protease WT (NL4-3) in Complex with LR4-33
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}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 (1.952 Å)
主引用文献HIV-1 Protease WT (NL4-3) in Complex with LR4-33
To Be Published
7LEG
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BU of 7leg by Molmil
HIV-1 Protease WT (NL4-3) 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, 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 (1.96 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
6OXY
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BU of 6oxy by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR2-19
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)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 (1.96 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
7M9S
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BU of 7m9s by Molmil
HIV-1 Protease WT (NL4-3) 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 (1.961 Å)
主引用文献HIV-1 Protease WT (NL4-3) in Complex with NR01-141
To Be Published
6OXZ
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BU of 6oxz by Molmil
HIV-1 Protease NL4-3 WT 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 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 (1.961 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
7LE6
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BU of 7le6 by Molmil
HIV-1 Protease WT (NL4-3) in Complex with UMass10
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)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 (1.962 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
6OXX
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BU of 6oxx by Molmil
HIV-1 Protease NL4-3 WT 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 NL4-3
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 (1.962 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
6PJC
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BU of 6pjc by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR4-41
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-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 (1.965 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
6OXP
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BU of 6oxp by Molmil
HIV-1 Protease NL4-3 WT in Complex with UMass3
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]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 (1.97 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
8CT5
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BU of 8ct5 by Molmil
Catalytic Core Domain of HIV-1 Integrase (F185K)
分子名称: Integrase, SULFATE ION
著者Gupta, K, Van Duyne, G.D, Eilers, G.
登録日2022-05-13
公開日2023-02-15
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Structure of a HIV-1 IN-Allosteric inhibitor complex at 2.93 angstrom resolution: Routes to inhibitor optimization.
Plos Pathog., 19, 2023
7LE2
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BU of 7le2 by Molmil
HIV-1 Protease WT (NL4-3) in Complex with UMass4
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-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2022-07-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.971 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
7MAK
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BU of 7mak by Molmil
HIV-1 Protease (I84V) in Complex with PU7 (LR3-67)
分子名称: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)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2022-04-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.972 Å)
主引用文献HIV-1 Protease in Complex with ligands
To Be Published
7LE7
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BU of 7le7 by Molmil
HIV-1 Protease WT (NL4-3) 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, 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 (1.978 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
3LRY
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BU of 3lry by Molmil
Crystal structure of synthetic HIV-1 capsid C-terminal domain (CCA)
分子名称: HIV-1 capsid protein
著者Pazgier, M, Lu, W.
登録日2010-02-11
公開日2010-03-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Limitations of peptide retro-inverso isomerization in molecular mimicry.
J.Biol.Chem., 285, 2010
6PJN
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BU of 6pjn by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR2-41
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}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 (1.98 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
6OXW
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BU of 6oxw by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR-100
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3
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 (1.982 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
7LDY
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BU of 7ldy by Molmil
HIV-1 Protease WT (NL4-3) in Complex with TMC-126
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]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 (1.984 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
6PJB
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BU of 6pjb by Molmil
HIV-1 Protease NL4-3 WT in Complex with Lopinavir
分子名称: N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, 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 (1.984 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
6OXS
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BU of 6oxs by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR-76
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3
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 (1.989 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
6OY2
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BU of 6oy2 by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR2-25
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-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 (1.99 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
6OXV
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BU of 6oxv by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR-85
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3
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 (1.991 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
7LE4
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BU of 7le4 by Molmil
HIV-1 Protease WT (NL4-3) in Complex with UMass7
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-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 (1.993 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
6PJL
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BU of 6pjl by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR3-95
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alloisoleucyl]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 (1.993 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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