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PDB: 269 件
6DV4
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HIV-1 wild type protease with GRL-04315A, a tetrahydronaphthalene carboxamide with (R)-Boc-amine and (S)-hydroxyl functionalities as the P2 ligand
分子名称: ACETATE ION, CHLORIDE ION, GLYCEROL, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2018-06-22
公開日2018-10-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands.
Eur J Med Chem, 160, 2018
6DV0
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HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality as the P2 ligand
分子名称: CHLORIDE ION, GLYCEROL, Protease, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2018-06-22
公開日2018-10-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands.
Eur J Med Chem, 160, 2018
6DIF
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Wild-type HIV-1 protease in complex with tipranavir
分子名称: CHLORIDE ION, GLYCEROL, HIV-1 protease, ...
著者Wong-Sam, A.E, Wang, Y.-F, Weber, I.T.
登録日2018-05-23
公開日2018-10-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
5DGU
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Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A
分子名称: (3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ...
著者Agniswamy, J, Wang, Y.-F, Weber, I.T.
登録日2015-08-28
公開日2015-10-28
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Design, synthesis, biological evaluation and X-ray structural studies of HIV-1 protease inhibitors containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligands.
Org.Biomol.Chem., 13, 2015
6E9A
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HIV-1 WILD TYPE PROTEASE WITH GRL-034-17A, (3aS, 5R, 6aR)-2-OXOHEXAHYD CYCLOPENTA[D]-5-OXAZOLYL URETHANE WITH A BICYCLIC OXAZOLIDINONE SCAFF AS THE P2 LIGAND
分子名称: (3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2018-07-31
公開日2018-11-07
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies.
J. Med. Chem., 61, 2018
6DJ1
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Wild-type HIV-1 protease in complex with Lopinavir
分子名称: CHLORIDE ION, HIV-1 protease, 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, ...
著者Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T.
登録日2018-05-24
公開日2018-10-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
8F0F
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HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ...
著者Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T.
登録日2022-11-02
公開日2023-02-15
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies.
Bioorg.Med.Chem.Lett., 83, 2023
6E7J
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HIV-1 wild type protease with GRL-042-17A, 3-phenylhexahydro-2h-cyclopenta[d]oxazol-2-one with a bicyclic oxazolidinone scaffold as the P2 ligand
分子名称: (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2018-07-26
公開日2018-11-07
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies.
J. Med. Chem., 61, 2018
6DJ7
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HIV-1 protease with mutation L76V in complex with GRL-5010 (gem-difluoro-bis-tetrahydrofuran as P2 ligand)
分子名称: (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ...
著者Wong-Sam, A.E, Wang, Y.F, Weber, I.T.
登録日2018-05-24
公開日2018-10-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
8ESY
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D30N mutant HIV protease in complex with benzoxaborolone analog of darunavir
分子名称: CHLORIDE ION, GLYCEROL, Protease, ...
著者Windsor, I.W, Graham, B.J, Raines, R.T.
登録日2022-10-15
公開日2023-02-08
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability.
Acs Med.Chem.Lett., 14, 2023
8ESX
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HIV protease in complex with benzoxaborolone analog of darunavir
分子名称: ACETATE ION, CHLORIDE ION, GLYCEROL, ...
著者Windsor, I.W, Graham, B.J, Raines, R.T.
登録日2022-10-15
公開日2023-02-08
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability.
Acs Med.Chem.Lett., 14, 2023
6DJ2
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BU of 6dj2 by Molmil
HIV-1 protease with single mutation L76V in complex with Lopinavir
分子名称: CHLORIDE ION, HIV-1 protease, 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, ...
著者Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T.
登録日2018-05-24
公開日2018-10-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
4U7V
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Structure of wild-type HIV protease in complex with degraded photosensitive inhibitor
分子名称: BETA-MERCAPTOETHANOL, N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide, V-1 protease
著者Pachl, P, Rezacova, P, Schimer, J.
登録日2014-07-31
公開日2015-03-25
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Triggering HIV polyprotein processing by light using rapid photodegradation of a tight-binding protease inhibitor.
Nat Commun, 6, 2015
4U1J
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HLA class I micropolymorphisms determine peptide-HLA landscape and dictate differential HIV-1 escape through identical epitopes
分子名称: 1,2-ETHANEDIOL, Beta-2-microglobulin, GAG protein, ...
著者Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K.
登録日2014-07-15
公開日2015-04-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献A molecular switch in immunodominant HIV-1-specific CD8 T-cell epitopes shapes differential HLA-restricted escape.
Retrovirology, 12, 2015
3QIO
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BU of 3qio by Molmil
Crystal Structure of HIV-1 RNase H with engineered E. coli loop and N-hydroxy quinazolinedione inhibitor
分子名称: 3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dione, Gag-Pol polyprotein,Ribonuclease HI,Gag-Pol polyprotein, MANGANESE (II) ION, ...
著者Lansdon, E.B, Liu, Q.
登録日2011-01-27
公開日2011-04-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.4011 Å)
主引用文献Structural and Binding Analysis of Pyrimidinol Carboxylic Acid and N-Hydroxy Quinazolinedione HIV-1 RNase H Inhibitors.
Antimicrob.Agents Chemother., 55, 2011
6DIL
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BU of 6dil by Molmil
HIV-1 protease with single mutation L76V in complex with tipranavir
分子名称: ACETATE ION, CHLORIDE ION, GLYCEROL, ...
著者Wong-Sam, A.E, Wang, Y.-F, Weber, I.T.
登録日2018-05-23
公開日2018-10-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.482 Å)
主引用文献Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
4Q1Y
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Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance
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, PHOSPHATE ION, ...
著者Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A.
登録日2014-04-04
公開日2015-02-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease.
J.Am.Chem.Soc., 136, 2014
6J1W
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The structure of HLA-A*3001/RT313
分子名称: ALA-ILE-PHE-GLN-SER-SER-MET-THR-LYS, Beta-2-microglobulin, HLA-A*3001
著者Zhu, S.Y, Liu, K.F, Chai, Y, Ding, C.M, Lv, J.X, Gao, G.F, Lou, Y.L, Liu, W.J.
登録日2018-12-29
公開日2019-09-25
実験手法X-RAY DIFFRACTION (1.501 Å)
主引用文献Divergent Peptide Presentations of HLA-A*30 Alleles Revealed by Structures With Pathogen Peptides.
Front Immunol, 10, 2019
6PYL
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Crystal Structure of HLA-B*2703 in complex with KK10, an HIV peptide
分子名称: Beta-2-microglobulin, HLA class I histocompatibility antigen, B-27:03 alpha chain, ...
著者Gras, S.
登録日2019-07-30
公開日2019-11-27
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Allelic association with ankylosing spondylitis fails to correlate with human leukocyte antigen B27 homodimer formation.
J.Biol.Chem., 294, 2019
4U1H
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BU of 4u1h by Molmil
HLA class I micropolymorphisms determine peptide-HLA landscape and dictate differential HIV-1 escape through identical epitopes
分子名称: 1,2-ETHANEDIOL, Beta-2-microglobulin, GAG protein, ...
著者Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K.
登録日2014-07-15
公開日2015-04-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献A molecular switch in immunodominant HIV-1-specific CD8 T-cell epitopes shapes differential HLA-restricted escape.
Retrovirology, 12, 2015
7R7V
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BU of 7r7v by Molmil
Crystal structure of HLA-B*5301 complex with an HIV-1 Gag-derived epitope QW9
分子名称: Beta-2-microglobulin, GLN-ALA-SER-GLN-GLU-VAL-LYS-ASN-TRP, GLYCEROL, ...
著者Li, X.L, Tan, K.M, Walker, B.D, Wang, J.H.
登録日2021-06-25
公開日2022-06-29
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide.
Nat Commun, 14, 2023
1EXQ
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BU of 1exq by Molmil
CRYSTAL STRUCTURE OF THE HIV-1 INTEGRASE CATALYTIC CORE DOMAIN
分子名称: CADMIUM ION, CHLORIDE ION, POL POLYPROTEIN, ...
著者Chen, J.C.-H, Krucinski, J, Miercke, L.J.W, Finer-Moore, J.S, Tang, A.H, Leavitt, A.D, Stroud, R.M.
登録日2000-05-03
公開日2000-11-03
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structure of the HIV-1 integrase catalytic core and C-terminal domains: a model for viral DNA binding.
Proc.Natl.Acad.Sci.USA, 97, 2000
5DGW
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Crystal Structure of HIV-1 Protease Inhibitor GRL-105-11A Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand
分子名称: (3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Pol protein, ...
著者Agniswamy, J, Wang, Y.-F, Weber, I.T.
登録日2015-08-28
公開日2015-10-28
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Design, synthesis, biological evaluation and X-ray structural studies of HIV-1 protease inhibitors containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligands.
Org.Biomol.Chem., 13, 2015
7DPQ
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BU of 7dpq by Molmil
HIV-1 Protease D30N mutant
分子名称: Protease
著者Bihani, S.C, Hosur, M.V.
登録日2020-12-21
公開日2021-11-03
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Molecular basis for reduced cleavage activity and drug resistance in D30N HIV-1 protease.
J.Biomol.Struct.Dyn., 2021
2NPH
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Crystal structure of HIV1 protease in situ product complex
分子名称: PROTEASE RETROPEPSIN, pentapeptide fragment, tetrapeptide fragment
著者Hosur, M.V, Das, A, Prashar, V.
登録日2006-10-27
公開日2006-12-19
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal structure of HIV-1 protease in situ product complex and observation of a low-barrier hydrogen bond between catalytic aspartates
Proc.Natl.Acad.Sci.Usa, 103, 2006

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