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PDB: 225 件
1SDV
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BU of 1sdv by Molmil
Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site.
分子名称: CHLORIDE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, protease RETROPEPSIN
著者Mahalingam, B, Wang, Y.-F, Boross, P.I, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T.
登録日2004-02-14
公開日2004-05-25
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Crystal structures of HIV protease V82A and L90M mutants reveal changes in the indinavir-binding site
Eur.J.Biochem., 271, 2004
4FM6
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BU of 4fm6 by Molmil
HIV-1 protease mutant V32I complexed with reaction intermediate
分子名称: CHLORIDE ION, GLYCEROL, HIV-1 protease, ...
著者Shen, C.H, Weber, I.T.
登録日2012-06-15
公開日2012-10-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Capturing the Reaction Pathway in Near-Atomic-Resolution Crystal Structures of HIV-1 Protease.
Biochemistry, 51, 2012
2QNP
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BU of 2qnp by Molmil
HIV-1 Protease in complex with a iodo decorated pyrrolidine-based inhibitor
分子名称: CHLORIDE ION, Gag-Pol polyprotein (Pr160Gag-Pol), N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-07-19
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
3QBF
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BU of 3qbf by Molmil
HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor
分子名称: 4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide, CHLORIDE ION, GLYCEROL, ...
著者Lindemann, I, Heine, A, Klebe, G.
登録日2011-01-13
公開日2012-01-18
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Design of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease
To be Published
3UFN
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BU of 3ufn by Molmil
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Saquinavir
分子名称: (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, CHLORIDE ION, HIV-1 protease
著者Agniswamy, J, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T.
登録日2011-11-01
公開日2012-03-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
3PWR
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BU of 3pwr by Molmil
HIV-1 Protease Mutant L76V complexed with Saquinavir
分子名称: (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, CHLORIDE ION, GLYCEROL, ...
著者Zhang, Y, Weber, I.T.
登録日2010-12-08
公開日2011-04-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献The L76V Drug Resistance Mutation Decreases the Dimer Stability and Rate of Autoprocessing of HIV-1 Protease by Reducing Internal Hydrophobic Contacts.
Biochemistry, 50, 2011
3ST5
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BU of 3st5 by Molmil
Crystal structure of wild-type HIV-1 protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane as P2-Ligand, GRL-0489A
分子名称: (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2011-07-08
公開日2011-08-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Design of HIV-1 Protease Inhibitors with C3-Substituted Hexahydrocyclopentafuranyl Urethanes as P2-Ligands: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Crystal Structure.
J.Med.Chem., 54, 2011
3QP0
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BU of 3qp0 by Molmil
HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor
分子名称: (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease
著者Lindemann, I, Heine, A, Klebe, G.
登録日2011-02-11
公開日2012-02-15
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Novel inhibitors for HIV-1 protease
To be Published
2PK6
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BU of 2pk6 by Molmil
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10033
分子名称: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl- L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, Protease
著者Armstrong, A.A, Lafont, V, Kiso, Y, Freire, E, Amzel, L.M.
登録日2007-04-17
公開日2007-05-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Compensating enthalpic and entropic changes hinder binding affinity optimization.
Chem.Biol.Drug Des., 69, 2007
3TOF
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BU of 3tof by Molmil
HIV-1 Protease - Epoxydic Inhibitor Complex (pH 6 - Orthorombic Crystal form P212121)
分子名称: (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Geremia, S, Olajuyigbe, F.M, Ajele, J.O, Demitri, N, Randaccio, L, Wuerges, J, Benedetti, L, Campaner, P, Berti, F.
登録日2011-09-05
公開日2012-08-15
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals.
Molecules, 21, 2016
4HEG
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BU of 4heg by Molmil
Crystal Structure of HIV-1 protease mutants R8Q complexed with inhibitor GRL-0519
分子名称: (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, HIV-1 protease
著者Zhang, H, Wang, Y.-F, Weber, I.T.
登録日2012-10-03
公開日2013-08-21
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
3PWM
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BU of 3pwm by Molmil
HIV-1 Protease Mutant L76V with Darunavir
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, CHLORIDE ION, ...
著者Zhang, Y, Weber, I.T.
登録日2010-12-08
公開日2011-04-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献The L76V Drug Resistance Mutation Decreases the Dimer Stability and Rate of Autoprocessing of HIV-1 Protease by Reducing Internal Hydrophobic Contacts.
Biochemistry, 50, 2011
7N6X
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BU of 7n6x by Molmil
Crystal structure of HIV-1 Protease multiple mutants PRS17 bound to inhibitor Amprenavir
分子名称: Protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
著者Burnaman, S.H, Wang, Y.-F, Weber, I.T.
登録日2021-06-09
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Revertant mutation V48G alters conformational dynamics of highly drug resistant HIV protease PRS17.
J.Mol.Graph.Model., 108, 2021
2QNN
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BU of 2qnn by Molmil
HIV-1 protease in complex with a multiple decorated pyrrolidine-based inhibitor
分子名称: 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide, CHLORIDE ION, GLYCEROL, ...
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-07-19
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
4HDB
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BU of 4hdb by Molmil
Crystal Structure of HIV-1 protease mutants D30N complexed with inhibitor GRL-0519
分子名称: (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, HIV-1 Protease, ...
著者Zhang, H, Wang, Y.-F, Shen, C.H, Agniswamy, J, Weber, I.T.
登録日2012-10-02
公開日2013-08-14
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
7MAS
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BU of 7mas by Molmil
Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-11-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV
To Be Published
1XL2
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BU of 1xl2 by Molmil
HIV-1 Protease in complex with pyrrolidinmethanamine
分子名称: CHLORIDE ION, GLYCEROL, N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE, ...
著者Boettcher, J, Specker, E, Heine, A, Klebe, G.
登録日2004-09-30
公開日2005-06-07
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Angew.Chem.Int.Ed.Engl., 44, 2005
2PWR
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BU of 2pwr by Molmil
HIV-1 protease in complex with a carbamoyl decorated pyrrolidine-based inhibitor
分子名称: 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, GLYCEROL, ...
著者Boettcher, B, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-05-12
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
2O4S
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BU of 2o4s by Molmil
Crystal Structure of HIV-1 Protease (Q7K) in Complex with Lopinavir
分子名称: CHLORIDE ION, GLYCEROL, 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, ...
著者Armstrong, A.A, Muzammil, S, Jakalian, A, Bonneau, P.R, Schmelmer, V, Freire, E, Amzel, L.M.
登録日2006-12-04
公開日2006-12-12
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations.
J.Virol., 81, 2007
4J54
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Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor GRL-0519A
分子名称: (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, ACETATE ION, IODIDE ION, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2013-02-07
公開日2013-05-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Extreme Multidrug Resistant HIV-1 Protease with 20 Mutations Is Resistant to Novel Protease Inhibitors with P1'-Pyrrolidinone or P2-Tris-tetrahydrofuran.
J.Med.Chem., 56, 2013
1DAZ
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BU of 1daz by Molmil
Structural and kinetic analysis of drug resistant mutants of HIV-1 protease
分子名称: HIV-1 PROTEASE (RETROPEPSIN), N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide
著者Mahalingam, B, Louis, J.M, Reed, C.C, Adomat, J.M, Krouse, J, Wang, Y.F, Harrison, R.W, Weber, I.T.
登録日1999-11-01
公開日2000-05-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural and kinetic analysis of drug resistant mutants of HIV-1 protease.
Eur.J.Biochem., 263, 1999
3VFB
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BU of 3vfb by Molmil
Crystal Structure of HIV-1 Protease Mutant N88D with novel P1'-Ligands GRL-02031
分子名称: (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, ...
著者Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T.
登録日2012-01-09
公開日2012-11-21
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
2PQZ
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BU of 2pqz by Molmil
HIV-1 Protease in complex with a pyrrolidine-based inhibitor
分子名称: CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE), Protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-05-03
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
3TKW
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Crystal structure of HIV protease model precursor/Darunavir complex
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, GLYCEROL, ...
著者Agniswamy, J, Sayer, J, Weber, I, Louis, J.
登録日2011-08-29
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease.
Biochemistry, 51, 2012
2R43
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I50V HIV-1 protease in complex with an amino decorated pyrrolidine-based inhibitor
分子名称: CHLORIDE ION, GLYCEROL, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), ...
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-08-30
公開日2008-09-09
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease
J.Mol.Biol., 383, 2008

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