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1ZPA
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HIV Protease with Scripps AB-3 Inhibitor
Descriptor: Pol polyprotein, TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE
Authors:Brik, A, Alexandratos, J, Lin, Y.C, Elder, J.H, Olson, A.J, Wlodawer, A, Goodsell, D.S, Wong, C.H.
Deposit date:2005-05-16
Release date:2005-05-31
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:1,2,3-triazole as a peptide surrogate in the rapid synthesis of HIV-1 protease inhibitors
Chembiochem, 6, 2005
1Z1R
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BU of 1z1r by Molmil
HIV-1 protease complexed with Macrocyclic peptidomimetic inhibitor 2
Descriptor: 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFONYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE, Pol polyprotein, SULFATE ION
Authors:Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P.
Deposit date:2005-03-06
Release date:2005-03-22
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease
Biochemistry, 38, 1999
1ZP8
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BU of 1zp8 by Molmil
HIV Protease with inhibitor AB-2
Descriptor: Pol polyprotein, [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE
Authors:Brik, A, Alexandratos, J.N, Elder, J.H, Olson, A.J, Wlodawer, A, Goodsell, D.S, Wong, C.H.
Deposit date:2005-05-16
Release date:2005-06-21
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:1,2,3-triazole as a peptide surrogate in the rapid synthesis of HIV-1 protease inhibitors.
Chembiochem, 6, 2005
1Z8C
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BU of 1z8c by Molmil
Crystal structure of the complex of mutant HIV-1 protease (l63P, A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2
Descriptor: N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN, SULFATE ION
Authors:Duskova, J, Skalova, T, Dohnalek, J, Petrokova, H, Hasek, J.
Deposit date:2005-03-30
Release date:2006-03-21
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Mutational Study of Pseudopeptide Inhibitor Binding to HIV-1 Protease; Analysis of Four X-ray Structures
To be Published
1ZBG
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BU of 1zbg by Molmil
Crystal structure of a complex of mutant hiv-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2
Descriptor: CHLORIDE ION, N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN, ...
Authors:Duskova, J, Skalova, T, Dohnalek, J, Petrokova, H, Hasek, J.
Deposit date:2005-04-08
Release date:2006-04-18
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.995 Å)
Cite:Mutational Study of Pseudopeptide Inhibitor Binding to HIV-1 Protease; Analysis of Four X-ray Structures
To be Published
1ZPK
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BU of 1zpk by Molmil
Crystal structure of the complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2
Descriptor: CHLORIDE ION, N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN, ...
Authors:Duskova, J, Skalova, T, Dohnalek, J, Petrokova, H, Hasek, J.
Deposit date:2005-05-17
Release date:2006-04-25
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Mutational Study of Pseudopeptide Inhibitor Binding to HIV-1 Protease; Analysis of Four X-ray Structures
To be Published
1ZTZ
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Crystal structure of HIV protease- metallacarborane complex
Descriptor: COBALT BIS(1,2-DICARBOLLIDE), PROTEASE RETROPEPSIN, autoproteolytic tetrapeptide
Authors:Cigler, P, Kozisek, M, Rezacova, P, Brynda, J, Otwinowski, Z, Sedlacek, J, Bodem, J, Kraeusslich, H.-G, Kral, V, Konvalinka, J.
Deposit date:2005-05-28
Release date:2005-11-01
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:From nonpeptide toward noncarbon protease inhibitors: Metallacarboranes as specific and potent inhibitors of HIV protease
Proc.Natl.Acad.Sci.USA, 102, 2005
1ZSF
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BU of 1zsf by Molmil
Crystal Structure of Complex of a Hydroxyethylamine Inhibitor with HIV-1 Protease at 2.0A Resolution
Descriptor: N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN
Authors:Duskova, J, Skalova, T, Dohnalek, J, Petrokova, H, Hasek, J.
Deposit date:2005-05-24
Release date:2006-04-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:On the role of the R configuration of the reaction-intermediate isostere in HIV-1 protease-inhibitor binding: X-ray structure at 2.0 A resolution.
Acta Crystallogr.,Sect.D, 62, 2006
1ZSR
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BU of 1zsr by Molmil
Crystal structure of wild type HIV-1 protease (BRU isolate) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2
Descriptor: N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN
Authors:Skalova, T, Dohnalek, J, Duskova, J, Petrokova, H, Hasek, J.
Deposit date:2005-05-24
Release date:2006-04-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:On the role of the R configuration of the reaction-intermediate isostere in HIV-1 protease-inhibitor binding: X-ray structure at 2.0 A resolution.
Acta Crystallogr.,Sect.D, 62, 2006
2A4F
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BU of 2a4f by Molmil
Synthesis and Activity of N-Axyl Azacyclic Urea HIV-1 Protease Inhibitors with High Potency Against Multiple Drug Resistant Viral Strains.
Descriptor: (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE, Pol polyprotein
Authors:Zhao, C, Sham, H, Sun, M, Lin, S, Stoll, V, Stewart, K.D, Mo, H, Vasavanonda, S, Saldivar, A, McDonald, E.
Deposit date:2005-06-28
Release date:2005-09-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Synthesis and activity of N-acyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains
Bioorg.Med.Chem.Lett., 15, 2005
6D0D
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BU of 6d0d by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-087-13
Descriptor: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, Protease
Authors:Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H.
Deposit date:2018-04-10
Release date:2019-05-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Novel Central Nervous System (CNS)-Targeting Protease Inhibitors for Drug-Resistant HIV Infection and HIV-Associated CNS Complications.
Antimicrob.Agents Chemother., 63, 2019
6CDL
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BU of 6cdl by Molmil
HIV-1 wild type protease with GRL-03214A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand
Descriptor: (2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2018-02-08
Release date:2018-05-30
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis.
J. Med. Chem., 61, 2018
6D0E
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BU of 6d0e by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-084-13
Descriptor: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, Protease
Authors:Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H.
Deposit date:2018-04-10
Release date:2019-05-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Novel Central Nervous System (CNS)-Targeting Protease Inhibitors for Drug-Resistant HIV Infection and HIV-Associated CNS Complications.
Antimicrob.Agents Chemother., 63, 2019
6DH5
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BU of 6dh5 by Molmil
Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with UMass6
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2018-05-18
Release date:2018-12-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.008 Å)
Cite:Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
6DGZ
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BU of 6dgz by Molmil
Crystal structure of HIV-1 Protease NL4-3 WT in complex with UMass6
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2018-05-18
Release date:2018-12-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.994 Å)
Cite:Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
6DV4
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BU of 6dv4 by Molmil
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
6DJ1
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BU of 6dj1 by Molmil
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
6DGX
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BU of 6dgx by Molmil
Crystal structure of HIV-1 Protease NL4-3 WT in complex with darunavir
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2018-05-18
Release date:2018-12-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
6DH6
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BU of 6dh6 by Molmil
Crystal structure of HIV-1 Protease NL4-3 I50V Mutant in complex with darunavir
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2018-05-18
Release date:2018-12-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
6C8Y
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D30N HIV-1 protease in complex with a phenylboronic acid (P2') analog of darunavir
Descriptor: CHLORIDE ION, GLYCEROL, Protease, ...
Authors:Windsor, I.W, Raines, R.T, Forest, K.T.
Deposit date:2018-01-25
Release date:2018-12-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.942 Å)
Cite:Sub-picomolar Inhibition of HIV-1 Protease with a Boronic Acid.
J. Am. Chem. Soc., 140, 2018
6DV0
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BU of 6dv0 by Molmil
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
6BZ2
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BU of 6bz2 by Molmil
Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand
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, ACETATE ION, CHLORIDE ION, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2017-12-22
Release date:2018-02-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Design of Highly Potent, Dual-Acting and Central-Nervous-System-Penetrating HIV-1 Protease Inhibitors with Excellent Potency against Multidrug-Resistant HIV-1 Variants.
ChemMedChem, 13, 2018
6CDJ
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BU of 6cdj by Molmil
HIV-1 wild type protease with GRL-03314A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand
Descriptor: (2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ...
Authors:Wang, Y.-F, Agniswamy, J, Weber, I.T.
Deposit date:2018-02-08
Release date:2018-05-30
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis.
J. Med. Chem., 61, 2018
6E7J
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BU of 6e7j by Molmil
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
6DH4
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Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with UMass1
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2018-05-18
Release date:2018-12-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.943 Å)
Cite:Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019

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