6DV4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dv4 by Molmil](/molmil-images/mine/6dv4) | HIV-1 wild type protease with GRL-04315A, a tetrahydronaphthalene carboxamide with (R)-Boc-amine and (S)-hydroxyl functionalities as the P2 ligand | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-06-22 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dv0 by Molmil](/molmil-images/mine/6dv0) | HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality as the P2 ligand | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-06-22 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dif by Molmil](/molmil-images/mine/6dif) | Wild-type HIV-1 protease in complex with tipranavir | Descriptor: | CHLORIDE ION, GLYCEROL, HIV-1 protease, ... | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | Deposit date: | 2018-05-23 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
|
|
6E9A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6e9a by Molmil](/molmil-images/mine/6e9a) | 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 | Descriptor: | (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, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-07-31 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | 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
|
|
5DGU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dgu by Molmil](/molmil-images/mine/5dgu) | Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A | Descriptor: | (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, ... | Authors: | Agniswamy, J, Wang, Y.-F, Weber, I.T. | Deposit date: | 2015-08-28 | Release date: | 2015-10-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | 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
|
|
6DJ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dj1 by Molmil](/molmil-images/mine/6dj1) | Wild-type HIV-1 protease in complex with Lopinavir | Descriptor: | 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, ... | Authors: | Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
|
|
8F0F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8f0f by Molmil](/molmil-images/mine/8f0f) | HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group | Descriptor: | (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, ... | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | Deposit date: | 2022-11-02 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6e7j by Molmil](/molmil-images/mine/6e7j) | 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 | Descriptor: | (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, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-07-26 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dj7 by Molmil](/molmil-images/mine/6dj7) | HIV-1 protease with mutation L76V in complex with GRL-5010 (gem-difluoro-bis-tetrahydrofuran as P2 ligand) | Descriptor: | (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, ... | Authors: | Wong-Sam, A.E, Wang, Y.F, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
|
|
8ESX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8esx by Molmil](/molmil-images/mine/8esx) | HIV protease in complex with benzoxaborolone analog of darunavir | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Windsor, I.W, Graham, B.J, Raines, R.T. | Deposit date: | 2022-10-15 | Release date: | 2023-02-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability. Acs Med.Chem.Lett., 14, 2023
|
|
8ESY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8esy by Molmil](/molmil-images/mine/8esy) | D30N mutant HIV protease in complex with benzoxaborolone analog of darunavir | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | Authors: | Windsor, I.W, Graham, B.J, Raines, R.T. | Deposit date: | 2022-10-15 | Release date: | 2023-02-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability. Acs Med.Chem.Lett., 14, 2023
|
|
6DJ2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dj2 by Molmil](/molmil-images/mine/6dj2) | HIV-1 protease with single mutation L76V in complex with Lopinavir | Descriptor: | 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, ... | Authors: | Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
|
|
4U1J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u1j by Molmil](/molmil-images/mine/4u1j) | HLA class I micropolymorphisms determine peptide-HLA landscape and dictate differential HIV-1 escape through identical epitopes | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GAG protein, ... | Authors: | Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K. | Deposit date: | 2014-07-15 | Release date: | 2015-04-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | A molecular switch in immunodominant HIV-1-specific CD8 T-cell epitopes shapes differential HLA-restricted escape. Retrovirology, 12, 2015
|
|
4U7V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u7v by Molmil](/molmil-images/mine/4u7v) | Structure of wild-type HIV protease in complex with degraded photosensitive inhibitor | Descriptor: | 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 | Authors: | Pachl, P, Rezacova, P, Schimer, J. | Deposit date: | 2014-07-31 | Release date: | 2015-03-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Triggering HIV polyprotein processing by light using rapid photodegradation of a tight-binding protease inhibitor. Nat Commun, 6, 2015
|
|
3QIO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qio by Molmil](/molmil-images/mine/3qio) | Crystal Structure of HIV-1 RNase H with engineered E. coli loop and N-hydroxy quinazolinedione inhibitor | Descriptor: | 3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dione, Gag-Pol polyprotein,Ribonuclease HI,Gag-Pol polyprotein, MANGANESE (II) ION, ... | Authors: | Lansdon, E.B, Liu, Q. | Deposit date: | 2011-01-27 | Release date: | 2011-04-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.4011 Å) | Cite: | Structural and Binding Analysis of Pyrimidinol Carboxylic Acid and N-Hydroxy Quinazolinedione HIV-1 RNase H Inhibitors. Antimicrob.Agents Chemother., 55, 2011
|
|
6DIL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dil by Molmil](/molmil-images/mine/6dil) | HIV-1 protease with single mutation L76V in complex with tipranavir | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | Deposit date: | 2018-05-23 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.482 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
|
|
4Q1Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4q1y by Molmil](/molmil-images/mine/4q1y) | Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance | Descriptor: | (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, ... | Authors: | Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A. | Deposit date: | 2014-04-04 | Release date: | 2015-02-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6j1w by Molmil](/molmil-images/mine/6j1w) | The structure of HLA-A*3001/RT313 | Descriptor: | ALA-ILE-PHE-GLN-SER-SER-MET-THR-LYS, Beta-2-microglobulin, HLA-A*3001 | Authors: | Zhu, S.Y, Liu, K.F, Chai, Y, Ding, C.M, Lv, J.X, Gao, G.F, Lou, Y.L, Liu, W.J. | Deposit date: | 2018-12-29 | Release date: | 2019-09-25 | Method: | X-RAY DIFFRACTION (1.501 Å) | Cite: | Divergent Peptide Presentations of HLA-A*30 Alleles Revealed by Structures With Pathogen Peptides. Front Immunol, 10, 2019
|
|
6PYL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pyl by Molmil](/molmil-images/mine/6pyl) | Crystal Structure of HLA-B*2703 in complex with KK10, an HIV peptide | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-27:03 alpha chain, ... | Authors: | Gras, S. | Deposit date: | 2019-07-30 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Allelic association with ankylosing spondylitis fails to correlate with human leukocyte antigen B27 homodimer formation. J.Biol.Chem., 294, 2019
|
|
4U1H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4u1h by Molmil](/molmil-images/mine/4u1h) | HLA class I micropolymorphisms determine peptide-HLA landscape and dictate differential HIV-1 escape through identical epitopes | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GAG protein, ... | Authors: | Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K. | Deposit date: | 2014-07-15 | Release date: | 2015-04-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | A molecular switch in immunodominant HIV-1-specific CD8 T-cell epitopes shapes differential HLA-restricted escape. Retrovirology, 12, 2015
|
|
7R7V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r7v by Molmil](/molmil-images/mine/7r7v) | Crystal structure of HLA-B*5301 complex with an HIV-1 Gag-derived epitope QW9 | Descriptor: | Beta-2-microglobulin, GLN-ALA-SER-GLN-GLU-VAL-LYS-ASN-TRP, GLYCEROL, ... | Authors: | Li, X.L, Tan, K.M, Walker, B.D, Wang, J.H. | Deposit date: | 2021-06-25 | Release date: | 2022-06-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide. Nat Commun, 14, 2023
|
|
1EXQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1exq by Molmil](/molmil-images/mine/1exq) | CRYSTAL STRUCTURE OF THE HIV-1 INTEGRASE CATALYTIC CORE DOMAIN | Descriptor: | CADMIUM ION, CHLORIDE ION, POL POLYPROTEIN, ... | Authors: | Chen, J.C.-H, Krucinski, J, Miercke, L.J.W, Finer-Moore, J.S, Tang, A.H, Leavitt, A.D, Stroud, R.M. | Deposit date: | 2000-05-03 | Release date: | 2000-11-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5dgw by Molmil](/molmil-images/mine/5dgw) | Crystal Structure of HIV-1 Protease Inhibitor GRL-105-11A Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand | Descriptor: | (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, ... | Authors: | Agniswamy, J, Wang, Y.-F, Weber, I.T. | Deposit date: | 2015-08-28 | Release date: | 2015-10-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dpq by Molmil](/molmil-images/mine/7dpq) | HIV-1 Protease D30N mutant | Descriptor: | Protease | Authors: | Bihani, S.C, Hosur, M.V. | Deposit date: | 2020-12-21 | Release date: | 2021-11-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Molecular basis for reduced cleavage activity and drug resistance in D30N HIV-1 protease. J.Biomol.Struct.Dyn., 2021
|
|
2NPH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2nph by Molmil](/molmil-images/mine/2nph) | Crystal structure of HIV1 protease in situ product complex | Descriptor: | PROTEASE RETROPEPSIN, pentapeptide fragment, tetrapeptide fragment | Authors: | Hosur, M.V, Das, A, Prashar, V. | Deposit date: | 2006-10-27 | Release date: | 2006-12-19 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | 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
|
|