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6PJK
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BU of 6pjk by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR3-29
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-isoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION
Authors: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.
Deposit date:2019-06-28
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.002 Å)
Cite:Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
6PJB
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HIV-1 Protease NL4-3 WT in Complex with Lopinavir
Descriptor: 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
Authors: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.
Deposit date:2019-06-28
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.984 Å)
Cite:Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
6PJN
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HIV-1 Protease NL4-3 WT in Complex with LR2-41
Descriptor: (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
Authors: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.
Deposit date:2019-06-28
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
6PIW
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BU of 6piw by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with P4-6 (NR03-67)
Descriptor: 1,2-ETHANEDIOL, NS3/A4 protease, ZINC ION, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2019-06-27
Release date:2020-03-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
6PJ1
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BU of 6pj1 by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with P4-4(AJ-74)
Descriptor: 1,2-ETHANEDIOL, 1-methylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, NS3/4A protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2019-06-27
Release date:2020-03-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
6PJL
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BU of 6pjl by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR3-95
Descriptor: (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
Authors: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.
Deposit date:2019-06-28
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.993 Å)
Cite:Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
6P6L
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BU of 6p6l by Molmil
HCV NS3/4A protease domain of genotype 1a in complex with glecaprevir
Descriptor: (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide, 1,2-ETHANEDIOL, ...
Authors:Timm, J, Schiffer, C.A.
Deposit date:2019-06-04
Release date:2020-06-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.728 Å)
Cite:HCV NS3/4A protease domain of genotype 1a in complex with glecaprevir
To Be Published
6P6S
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BU of 6p6s by Molmil
HCV NS3/4A protease domain of genotype 3a in complex with glecaprevir
Descriptor: (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide, 1,2-ETHANEDIOL, ...
Authors:Timm, J, Schiffer, C.A.
Deposit date:2019-06-04
Release date:2020-06-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Molecular mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir and characterization of genotype-specific structural differences
To Be Published
6P6V
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BU of 6p6v by Molmil
HCV NS3/4A protease domain of genotype 5a in complex with glecaprevir
Descriptor: (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide, 1,2-ETHANEDIOL, ...
Authors:Timm, J, Schiffer, C.A.
Deposit date:2019-06-04
Release date:2020-06-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Molecular mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir and characterization of genotype-specific structural differences
To Be Published
6P6O
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BU of 6p6o by Molmil
HCV NS3/4A protease domain of genotype 1a D168E in complex with glecaprevir
Descriptor: (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide, CHLORIDE ION, ...
Authors:Timm, J, Schiffer, C.A.
Deposit date:2019-06-04
Release date:2020-06-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.002 Å)
Cite:HCV NS3/4A protease domain of genotype 1a in complex with glecaprevir
To Be Published
6P6T
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BU of 6p6t by Molmil
HCV NS3/4A protease domain of genotype 4a in complex with glecaprevir
Descriptor: (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide, Non-structural protein 4A,Serine protease NS3, ...
Authors:Timm, J, Schiffer, C.A.
Deposit date:2019-06-04
Release date:2020-06-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Molecular mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir and characterization of genotype-specific structural differences
To Be Published
6PJE
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BU of 6pje by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR2-43
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION
Authors: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.
Deposit date:2019-06-28
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.922 Å)
Cite:Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
6PJO
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BU of 6pjo by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR2-42
Descriptor: Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
Authors: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.
Deposit date:2019-06-28
Release date:2020-07-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
6PIZ
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BU of 6piz by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with P4-1 (NR02-24)
Descriptor: 1,2-ETHANEDIOL, 1-methylcyclopropyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, GLYCEROL, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2019-06-27
Release date:2020-03-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
5JO4
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BU of 5jo4 by Molmil
Antibody Fab Fragment Complex
Descriptor: D80 Fab Heavy Chain, D80 Fab Light Chain, G6 Fab Heavy Chain, ...
Authors:Zhang, Z, Prachanronarong, K.P, Marasco, W.A, Schiffer, C.A.S.
Deposit date:2016-05-01
Release date:2017-11-08
Last modified:2019-11-27
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Structural Basis of an Influenza Hemagglutinin Stem-Directed Antibody Retaining the G6 Idiotype
To Be Published
3D3T
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BU of 3d3t by Molmil
Crystal Structure of HIV-1 CRF01_AE in complex with the substrate p1-p6
Descriptor: HIV-1 protease, P1-P6 SUBSTRATE PEPTIDE
Authors:Bandaranayake, R.M, Prabu-Jeyabalan, M, Kakizawa, J, Sugiura, W, Schiffer, C.A.
Deposit date:2008-05-12
Release date:2008-07-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural analysis of human immunodeficiency virus type 1 CRF01_AE protease in complex with the substrate p1-p6.
J.Virol., 82, 2008
3EKQ
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BU of 3ekq by Molmil
Crystal structure of inhibitor saquinavir (SQV) in complex with multi-drug resistant HIV-1 protease (L63P/V82T/I84V) (referred to as ACT in paper)
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, PHOSPHATE ION, Protease
Authors:Prabu-Jeyabalan, M, King, N.M, Schiffer, C.A, Nalivaika, E.
Deposit date:2008-09-19
Release date:2009-09-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
3EM6
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BU of 3em6 by Molmil
Crystal structure of I50L/A71V mutant of hiv-1 protease in complex with inhibitor darunavir
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:Royer, C.J, King, N.M, Prabu-Jeyabalan, M, Ng, C, Nalivaika, E.A, Schiffer, C.A.
Deposit date:2008-09-23
Release date:2009-09-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Kinetic and structural studies on atazanavir specific I50L drug-resistant HIV-1 protease mutant.
To be Published
5VP9
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BU of 5vp9 by Molmil
Crystal structure of HCV NS3/4A protease in complex with AM-07, an analogue of 5172-mcP1P3
Descriptor: NS4A cofactor -- NS3 protein chimera, SULFATE ION, ZINC ION, ...
Authors:Matthew, A.N, Schiffer, C.A.
Deposit date:2017-05-04
Release date:2017-06-21
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.859 Å)
Cite:Hepatitis C Virus NS3/4A Protease Inhibitors Incorporating Flexible P2 Quinoxalines Target Drug Resistant Viral Variants.
J. Med. Chem., 60, 2017
5VOJ
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BU of 5voj by Molmil
Crystal structure of HCV NS3/4A protease in complex with JZ01-15, an analogue of 5172-mcP1P3
Descriptor: NS4A cofactor -- NS3 protein chimera, SULFATE ION, ZINC ION, ...
Authors:Matthew, A.N, Schiffer, C.A.
Deposit date:2017-05-03
Release date:2017-06-21
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.799 Å)
Cite:Hepatitis C Virus NS3/4A Protease Inhibitors Incorporating Flexible P2 Quinoxalines Target Drug Resistant Viral Variants.
J. Med. Chem., 60, 2017
1N49
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BU of 1n49 by Molmil
Viability of a Drug-Resistant HIV-1 Protease Variant: Structural Insights for Better Anti-Viral Therapy
Descriptor: Protease, RITONAVIR
Authors:Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A.
Deposit date:2002-10-30
Release date:2003-01-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Viability of a Drug-Resistant Human Immunodeficiency Virus Type 1 Protease Variant: Structural Insights for Better Antiviral Therapy
J.VIROL., 77, 2003
4XXO
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BU of 4xxo by Molmil
Crystal Structure of Human APOBEC3A
Descriptor: CHLORIDE ION, DNA dC->dU-editing enzyme APOBEC-3A, ZINC ION
Authors:Bohn, M.F, Shandilya, S.M.D, Schiffer, C.A.
Deposit date:2015-01-30
Release date:2015-04-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.843 Å)
Cite:The ssDNA Mutator APOBEC3A Is Regulated by Cooperative Dimerization.
Structure, 23, 2015
1MT9
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BU of 1mt9 by Molmil
Viability of a drug-resistant HIV-1 protease mutant: structural insights for better antiviral therapy
Descriptor: PHOSPHATE ION, PROTEASE RETROPEPSIN, p1-p6 Gag substrate decapeptide
Authors:Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A.
Deposit date:2002-09-20
Release date:2003-01-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Viability of drug-resistant human immunodeficiency virus type 1 protease variant: structural insights for better antiviral therapy
J.Virol., 77, 2003
1MT8
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BU of 1mt8 by Molmil
Viability of a drug-resistant HIV-1 protease mutant: structural insights for better antiviral therapy
Descriptor: ACETATE ION, Capsid-p2 substrate peptide of HIV-1 Gag polyprotein, PROTEASE RETROPEPSIN
Authors:Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A.
Deposit date:2002-09-20
Release date:2003-01-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Viability of drug-resistant human immunodeficiency virus type 1 protease variant: structural insights for better antiviral therapy
J.Virol., 77, 2003
1MTB
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Viability of a drug-resistant HIV-1 protease mutant: structural insights for better antiviral therapy
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 RETROPEPSIN
Authors:Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A.
Deposit date:2002-09-20
Release date:2003-01-07
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Viability of drug-resistant human immunodeficiency virus type 1 protease variant: structural insights for better antiviral therapy
J.Virol., 77, 2003

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