7WBS
 
 | | Crystal structure of HIV-1 protease in complex with lactam derivative 2 | | Descriptor: | (3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one, GLYCEROL, Protease | | Authors: | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakabayashi-Morimoto, C, Tachibana, Y, Fumoto, M. | | Deposit date: | 2021-12-17 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 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
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8DCI
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8DCH
 | | Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x with GRL-0519 (tris-tetrahydrofuran as P2 ligand) | | Descriptor: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2022-06-16 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics.
J.Mol.Graph.Model., 117, 2022
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5E5J
 | | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 6.0 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | | Authors: | Kovalevsky, A.Y, Gerlits, O.O. | | Deposit date: | 2015-10-08 | | Release date: | 2016-05-04 | | Last modified: | 2024-03-06 | | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | | Cite: | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angew.Chem.Int.Ed.Engl., 55, 2016
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8CI7
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6S1U
 | | Crystal structure of dimeric M-PMV protease C7A/D26N/C106A mutant in complex with inhibitor | | Descriptor: | Gag-Pro-Pol polyprotein, PRO-0A1-VAL-PSA-ALA-MET-THR | | Authors: | Wosicki, S, Gilski, M, Jaskolski, M, Zabranska, H, Pichova, I. | | Deposit date: | 2019-06-19 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Comparison of a retroviral protease in monomeric and dimeric states.
Acta Crystallogr D Struct Biol, 75, 2019
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6S1W
 | | Crystal structure of dimeric M-PMV protease D26N mutant | | Descriptor: | Gag-Pro-Pol polyprotein | | Authors: | Wosicki, S, Gilski, M, Jaskolski, M, Zabranska, H, Pichova, I. | | Deposit date: | 2019-06-19 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Comparison of a retroviral protease in monomeric and dimeric states.
Acta Crystallogr D Struct Biol, 75, 2019
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5E5K
 | | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 protease | | Authors: | Kovalevsky, A.Y, Das, A. | | Deposit date: | 2015-10-08 | | Release date: | 2016-05-04 | | Last modified: | 2024-03-06 | | Method: | NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION | | Cite: | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angew.Chem.Int.Ed.Engl., 55, 2016
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3H5B
 | | Crystal structure of wild type HIV-1 protease with novel P1'-ligand GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Tie, Y, Wang, Y.F, Weber, I.T. | | Deposit date: | 2009-04-21 | | Release date: | 2009-06-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Design of HIV-1 protease inhibitors with pyrrolidinones and oxazolidinones as novel P1'-ligands to enhance backbone-binding interactions with protease: synthesis, biological evaluation, and protein-ligand X-ray studies.
J.Med.Chem., 52, 2009
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3HBO
 | | Crystal structure of chemically synthesized [D-Ala51/51']HIV-1 protease | | Descriptor: | N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, [D-Ala51/51']HIV-1 protease | | Authors: | Torbeev, V.Y, Kent, S.B.H. | | Deposit date: | 2009-05-04 | | Release date: | 2010-05-26 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Protein conformational dynamics in the mechanism of HIV-1 protease catalysis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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5KR1
 | | Protease PR5-DRV | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease PR5-DRV | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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2FNT
 | | Crystal structure of a drug-resistant (V82A) inactive (D25N) HIV-1 protease complexed with AP2V variant of HIV-1 NC-p1 substrate. | | Descriptor: | ACETATE ION, NC-p1 substrate PEPTIDE, PHOSPHATE ION, ... | | Authors: | Prabu-Jeyabaln, M, Nalivaika, E.A, Schiffer, C.A. | | Deposit date: | 2006-01-11 | | Release date: | 2006-09-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Mechanism of substrate recognition by drug-resistant human immunodeficiency virus type 1 protease variants revealed by a novel structural intermediate.
J.Virol., 80, 2006
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3HAW
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2FXE
 | | X-ray crystal structure of HIV-1 protease CRM mutant complexed with atazanavir (BMS-232632) | | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, ACETATE ION, ... | | Authors: | Sheriff, S, Klei, H.E. | | Deposit date: | 2006-02-05 | | Release date: | 2007-02-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray crystal structures of human immunodeficiency virus type 1 protease mutants complexed with atazanavir.
J.Virol., 81, 2007
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2FXD
 | | X-ray crystal structure of HIV-1 protease IRM mutant complexed with atazanavir (BMS-232632) | | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, ACETATE ION, ... | | Authors: | Klei, H.E, Sheriff, S. | | Deposit date: | 2006-02-04 | | Release date: | 2007-02-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray crystal structures of human immunodeficiency virus type 1 protease mutants complexed with atazanavir.
J.Virol., 81, 2007
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5KQX
 | | Protease E35D-SQV | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease E35D-SQV | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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5KR0
 | | Protease E35D-APV | | Descriptor: | GLYCEROL, Protease E35D-APV, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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3HDK
 | | Crystal structure of chemically synthesized [Aib51/51']HIV-1 protease | | Descriptor: | N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, [Aib51/51']HIV-1 protease | | Authors: | Torbeev, V.Y, Kent, S.B.H. | | Deposit date: | 2009-05-07 | | Release date: | 2010-04-28 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Protein conformational dynamics in the mechanism of HIV-1 protease catalysis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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5KR2
 | | Protease PR5-SQV | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease PR5-SQV | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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2G69
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6MCS
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-003 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease | | Authors: | Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2018-09-02 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants.
Antimicrob.Agents Chemother., 63, 2019
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6MCR
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-001 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, Protease | | Authors: | Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2018-09-02 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants.
Antimicrob.Agents Chemother., 63, 2019
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6MK9
 | | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Das, D, Mitsuya, H. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121
To Be Published
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6MKL
 | | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-142 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Das, D, Mitsuya, H. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-function analysis of darunavir-resistant-P51 HIV-1 protease in complex with GRL-142.
To Be Published
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7TO5
 | | HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1] | | Descriptor: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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