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4Q1X
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BU of 4q1x by Molmil
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, ASPARTYL PROTEASE, GLYCEROL, ...
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 (1.9 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
1MT7
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BU of 1mt7 by Molmil
Viability of a drug-resistant HIV-1 protease mutant: structural insights for better antiviral therapy
Descriptor: ACETATE ION, PROTEASE RETROPEPSIN, Substrate analogue
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 (1.9 Å)
Cite:Viability of drug-resistant human immunodeficiency virus type 1 protease variant: structural insights for better antiviral therapy
J.Virol., 77, 2003
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
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
2FNS
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BU of 2fns by Molmil
Crystal structure of wild-type inactive (D25N) HIV-1 protease complexed with wild-type HIV-1 NC-p1 substrate.
Descriptor: ACETATE ION, NC-P1 SUBSTRATE PEPTIDE, PHOSPHATE ION, ...
Authors:Prabu-Jeyabalan, 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 (1.85 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
2FNT
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BU of 2fnt by Molmil
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
1MTB
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BU of 1mtb by Molmil
Viability of a drug-resistant HIV-1 protease mutant: structural insights for better antiviral therapy
Descriptor: (2S)-2-amino-3-phenylpropane-1,1-diol, 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, ASPARAGINE, ...
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:2024-03-13
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
4Q1W
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BU of 4q1w by Molmil
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, ASPARTYL PROTEASE, ...
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 (1.85 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
4Q1Y
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BU of 4q1y by Molmil
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
6W6Q
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BU of 6w6q by Molmil
WT HTLV-1 Protease in Complex with Darunavir (DRV)
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HTLV-1 Protease
Authors:Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A.
Deposit date:2020-03-17
Release date:2021-03-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:To Be Determined
To Be Published
6W6T
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BU of 6w6t by Molmil
WT HIV-1 Protease in Complex with Phosphonated UMass6 (PU6)
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A.
Deposit date:2020-03-17
Release date:2021-03-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:To Be Determined
To Be Published
6W6R
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BU of 6w6r by Molmil
WT HTLV-1 Protease in Complex with UMass6 (UM6)
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, HTLV-1 Protease
Authors:Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A.
Deposit date:2020-03-17
Release date:2021-03-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:To Be Determined
To Be Published
6W6S
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BU of 6w6s by Molmil
WT HTLV-1 Protease in Complex with Phosphonated UMass6 (PU6)
Descriptor: HTLV-1 Protease, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A.
Deposit date:2020-03-17
Release date:2021-03-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:To Be Determined
To Be Published
2F3K
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BU of 2f3k by Molmil
Substrate envelope and drug resistance: crystal structure of r01 in complex with wild-type hiv-1 protease
Descriptor: (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE, PHOSPHATE ION, Protease
Authors:Prabu-Jeyabalan, M, King, N.M, Nalivaika, E.A, Heilek-Snyder, G, Cammack, N, Schiffer, C.A.
Deposit date:2005-11-21
Release date:2006-11-21
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.599 Å)
Cite:Substrate envelope and drug resistance: crystal structure of RO1 in complex with wild-type human immunodeficiency virus type 1 protease.
Antimicrob.Agents Chemother., 50, 2006
1TSU
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BU of 1tsu by Molmil
CRYSTAL STRUCTURE OF DECAMER NCP1 SUBSTRATE PEPTIDE IN COMPLEX WITH WILD-TYPE D25N HIV-1 PROTEASE VARIANT
Descriptor: NC-P1 SUBSTRATE PEPTIDE, Pol polyprotein
Authors:Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A.
Deposit date:2004-06-21
Release date:2005-03-29
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for coevolution of a human immunodeficiency virus type 1 nucleocapsid-p1 cleavage site with a V82A drug-resistant mutation in viral protease
J.Virol., 78, 2004
1TSQ
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BU of 1tsq by Molmil
CRYSTAL STRUCTURE OF AP2V SUBSTRATE VARIANT OF NC-P1 DECAMER PEPTIDE IN COMPLEX WITH V82A/D25N HIV-1 PROTEASE MUTANT
Descriptor: ACETATE ION, AP2V NC-P1 SUBSTRATE PEPTIDE, Pol polyprotein
Authors:Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A.
Deposit date:2004-06-21
Release date:2005-03-29
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural basis for coevolution of a human immunodeficiency virus type 1 nucleocapsid-p1 cleavage site with a V82A drug-resistant mutation in viral protease
J.Virol., 78, 2004
6OPV
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BU of 6opv by Molmil
HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, V82F, I84V 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 NL4-3
Authors:Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A.
Deposit date:2019-04-25
Release date:2019-09-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
6OPZ
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BU of 6opz by Molmil
HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, I54L, A71V, L76V, V82F, I84V 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 NL4-3
Authors:Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A.
Deposit date:2019-04-25
Release date:2019-09-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.201 Å)
Cite:Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
6OOT
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BU of 6oot by Molmil
HIV-1 Protease NL4-3 L89V, L90M 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, NL4-3 PROTEASE, SULFATE ION
Authors:Henes, M, Kosovrasti, K, Lockbaum, G.J, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A, Whitfield, T.W.
Deposit date:2019-04-23
Release date:2019-08-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.822 Å)
Cite:Molecular Determinants of Epistasis in HIV-1 Protease: Elucidating the Interdependence of L89V and L90M Mutations in Resistance.
Biochemistry, 58, 2019
6OY1
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BU of 6oy1 by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR2-26
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION
Authors:Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
Deposit date:2019-05-14
Release date:2019-08-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
6OXO
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BU of 6oxo by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR2-91
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION
Authors:Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
Deposit date:2019-05-14
Release date:2019-08-21
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.003 Å)
Cite:HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
6OXP
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BU of 6oxp by Molmil
HIV-1 Protease NL4-3 WT in Complex with UMass3
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate, Protease NL4-3, SULFATE ION
Authors:Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
Deposit date:2019-05-14
Release date:2019-08-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
6OXS
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BU of 6oxs by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR-76
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3
Authors:Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
Deposit date:2019-05-14
Release date:2019-08-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.989 Å)
Cite:HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
6OOU
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BU of 6oou by Molmil
Crystal structure of HIV-1 Protease NL4-3 L89V 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, NL4-3 PROTEASE, SULFATE ION
Authors:Henes, M, Kosovrasti, K, Lockbaum, G.J, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A, Whitfield, T.W.
Deposit date:2019-04-23
Release date:2019-08-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.127 Å)
Cite:Molecular Determinants of Epistasis in HIV-1 Protease: Elucidating the Interdependence of L89V and L90M Mutations in Resistance.
Biochemistry, 58, 2019

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