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1KF9
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BU of 1kf9 by Molmil
PHAGE DISPLAY DERIVED VARIANT OF HUMAN GROWTH HORMONE COMPLEXED WITH TWO COPIES OF THE EXTRACELLULAR DOMAIN OF ITS RECEPTOR
Descriptor: EXTRACELLULAR DOMAIN HUMAN GROWTH HORMONE RECEPTOR (1-238), PHAGE DISPLAY DERIVED VARIANT HUMAN GROWTH HORMONE
Authors:Schiffer, C.A, Ultsch, M, Walsh, S, Somers, W, De Vos, A.M, Kossiakoff, A.A.
Deposit date:2001-11-19
Release date:2002-11-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of a Phage Display Derived Variant of Human Growth Hormone Complexed to Two Copies of the Extracellular Domain of its Receptor: Evidence for Strong Structural Coupling between Receptor Binding Sites
J.Mol.Biol., 316, 2002
3OY4
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BU of 3oy4 by Molmil
Crystal Structure of HIV-1 L76V Protease in Complex with the Protease 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, HIV-1 PROTEASE, ...
Authors:Schiffer, C.A, Nalivaika, E.A, Bandaranayake, R.M.
Deposit date:2010-09-22
Release date:2011-02-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Crystal Structure of HIV-1 L76V Protease in Complex with the Protease Inhibitor Darunavir.
To be Published
3SA5
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BU of 3sa5 by Molmil
Crystal structure of wild-type HIV-1 protease in complex with AF69
Descriptor: ACETATE ION, N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide, PHOSPHATE ION, ...
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2011-06-02
Release date:2012-06-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
To be Published
4WF8
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BU of 4wf8 by Molmil
Crystal structure of NS3/4A protease in complex with Asunaprevir
Descriptor: CHLORIDE ION, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, NS3 protein, ...
Authors:Schiffer, C.A, Soumana, D.I, Ali, A.
Deposit date:2014-09-13
Release date:2014-10-08
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease.
Acs Chem.Biol., 9, 2014
3M5N
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BU of 3m5n by Molmil
Crystal structure of HCV NS3/4A protease in complex with N-terminal product 4B5A
Descriptor: NS3/4A, SECTTPC peptide, SULFATE ION, ...
Authors:Schiffer, C.A, Romano, K.P.
Deposit date:2010-03-12
Release date:2010-11-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Drug resistance against HCV NS3/4A inhibitors is defined by the balance of substrate recognition versus inhibitor binding.
Proc.Natl.Acad.Sci.USA, 107, 2010
3LZU
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BU of 3lzu by Molmil
Crystal Structure of a Nelfinavir Resistant HIV-1 CRF01_AE Protease variant (N88S) in Complex with the Protease 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, HIV-1 protease
Authors:Schiffer, C.A, Bandaranayake, R.M.
Deposit date:2010-03-01
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
3M5O
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BU of 3m5o by Molmil
Crystal structure of HCV NS3/4A protease in complex with N-terminal product 5A5B
Descriptor: NS3/4A, SULFATE ION, TEDVVCC peptide, ...
Authors:Schiffer, C.A, Romano, K.P.
Deposit date:2010-03-12
Release date:2010-11-24
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Drug resistance against HCV NS3/4A inhibitors is defined by the balance of substrate recognition versus inhibitor binding.
Proc.Natl.Acad.Sci.USA, 107, 2010
3LZV
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BU of 3lzv by Molmil
Structure of Nelfinavir-resistant HIV-1 protease (D30N/N88D) 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, ACETATE ION, HIV-1 Protease, ...
Authors:Schiffer, C.A, Kolli, M.
Deposit date:2010-03-01
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
3M5L
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BU of 3m5l by Molmil
Crystal structure of HCV NS3/4A protease in complex with ITMN-191
Descriptor: (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)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-2-yl 4-fluoro-2H-isoindole-2-carboxylate, NS3/4A, SULFATE ION, ...
Authors:Schiffer, C.A, Romano, K.P.
Deposit date:2010-03-12
Release date:2010-11-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Drug resistance against HCV NS3/4A inhibitors is defined by the balance of substrate recognition versus inhibitor binding.
Proc.Natl.Acad.Sci.USA, 107, 2010
3LZS
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BU of 3lzs by Molmil
Crystal Structure of HIV-1 CRF01_AE Protease 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, ACETATE ION, HIV-1 protease
Authors:Schiffer, C.A, Bandaranayake, R.M.
Deposit date:2010-03-01
Release date:2010-08-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways.
J.Virol., 84, 2010
3M5M
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BU of 3m5m by Molmil
Avoiding drug resistance against HCV NS3/4A protease inhibitors
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FDEMEEC Peptide, NS3/4A, ...
Authors:Schiffer, C.A, Romano, K.P.
Deposit date:2010-03-12
Release date:2010-11-24
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Drug resistance against HCV NS3/4A inhibitors is defined by the balance of substrate recognition versus inhibitor binding.
Proc.Natl.Acad.Sci.USA, 107, 2010
2QI7
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BU of 2qi7 by Molmil
Crystal structure of protease inhibitor, MIT-2-AD86 in complex with wild type HIV-1 protease
Descriptor: ACETATE ION, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULFONYL][(2S)-2-METHYLBUTYL]AMINO}PROPYL]-4-OXOHEXANAMIDE, PHOSPHATE ION, ...
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-07-03
Release date:2008-04-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
2QI6
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BU of 2qi6 by Molmil
Crystal structure of protease inhibitor, MIT-2-KB98 in complex with wild type HIV-1 protease
Descriptor: N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-3-HYDROXYBENZAMIDE, PHOSPHATE ION, Protease
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-07-03
Release date:2008-04-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
2QI1
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BU of 2qi1 by Molmil
Crystal structure of protease inhibitor, MIT-1-KK81 in complex with wild type HIV-1 protease
Descriptor: N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAMIDE, PHOSPHATE ION, Protease
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-07-03
Release date:2008-04-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
2QHY
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BU of 2qhy by Molmil
Crystal Structure of protease inhibitor, MIT-1-AC86 in complex with wild type HIV-1 protease
Descriptor: ACETATE ION, N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE, PHOSPHATE ION, ...
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-07-03
Release date:2008-04-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
2QI0
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BU of 2qi0 by Molmil
Crystal structure of protease inhibitor, MIT-1-KK80 in complex with wild type HIV-1 protease
Descriptor: N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3-FLUORO-2-METHYLBENZAMIDE, PHOSPHATE ION, Protease
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-07-03
Release date:2008-04-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
2QI5
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BU of 2qi5 by Molmil
Crystal structure of protease inhibitor, MIT-2-KC08 in complex with wild type HIV-1 protease
Descriptor: N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE, PHOSPHATE ION, Protease
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-07-03
Release date:2008-04-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
2QHZ
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BU of 2qhz by Molmil
Crystal structure of protease inhibitor, MIT-1-AC87 in complex with wild type HIV-1 protease
Descriptor: (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE, PHOSPHATE ION, Protease
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-07-03
Release date:2008-04-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
1F7A
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BU of 1f7a by Molmil
HOW DOES A SYMMETRIC DIMER RECOGNIZE AN ASYMMETRIC SUBSTRATE? A SUBSTRATE COMPLEX OF HIV-1 PROTEASE.
Descriptor: ACETATE ION, CA-P2 SUBSTRATE, POL POLYPROTEIN
Authors:Schiffer, C.A.
Deposit date:2000-06-26
Release date:2001-06-27
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:How does a symmetric dimer recognize an asymmetric substrate? A substrate complex of HIV-1 protease.
J.Mol.Biol., 301, 2000
2PSU
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BU of 2psu by Molmil
Crystal Structure of wild type HIV-1 protease in complex with CARB-AD37
Descriptor: ACETATE ION, N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAMIDE, PHOSPHATE ION, ...
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-05-07
Release date:2007-06-05
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Design of Mutation-resistant HIV Protease Inhibitors with the Substrate Envelope Hypothesis.
Chem.Biol.Drug Des., 69, 2007
2PSV
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BU of 2psv by Molmil
Crystal Structure of wild type HIV-1 protease in complex with CARB-KB45
Descriptor: ACETATE ION, N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE, PHOSPHATE ION, ...
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-05-07
Release date:2007-06-05
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Design of Mutation-resistant HIV Protease Inhibitors with the Substrate Envelope Hypothesis.
Chem.Biol.Drug Des., 69, 2007
2Q5K
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BU of 2q5k by Molmil
Crystal structure of lopinavir bound to wild type HIV-1 protease
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, PHOSPHATE ION, Protease
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-06-01
Release date:2007-09-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2' Ligands in Pseudosymmetric Dipeptide Isosteres.
J.Med.Chem., 50, 2007
2Q54
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BU of 2q54 by Molmil
Crystal structure of KB73 bound to HIV-1 protease
Descriptor: ACETATE ION, N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE, PHOSPHATE ION, ...
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-05-31
Release date:2007-09-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2' Ligands in Pseudosymmetric Dipeptide Isosteres.
J.Med.Chem., 50, 2007
2Q55
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BU of 2q55 by Molmil
Crystal structure of KK44 bound to HIV-1 protease
Descriptor: (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE, PHOSPHATE ION, Protease
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-05-31
Release date:2007-09-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2' Ligands in Pseudosymmetric Dipeptide Isosteres.
J.Med.Chem., 50, 2007
2Q3K
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BU of 2q3k by Molmil
Crystal Structure of Lysine Sulfonamide Inhibitor Reveals the Displacement of the Conserved Flap Water Molecule in HIV-1 Protease
Descriptor: ACETATE ION, N-{(5S)-5-[{[4-(AMINOMETHYL)PHENYL]SULFONYL}(ISOBUTYL)AMINO]-6-HYDROXYHEXYL}-NALPHA-(METHOXYCARBONYL)-BETA-PHENYL-L-PHENYLALANINAMIDE, PHOSPHATE ION, ...
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2007-05-30
Release date:2007-08-21
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of lysine sulfonamide inhibitor reveals the displacement of the conserved flap water molecule in human immunodeficiency virus type 1 protease.
J.Virol., 81, 2007

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