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2NMZ
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Crystal structure analysis of HIV-1 protease mutant V82A with a inhibitor 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, PROTEASE, SULFATE ION
著者Tie, Y, Kovalevsky, A.Y, Boross, P, Wang, Y.F, Ghosh, A.K, Tozser, J, Harrison, R.W, Weber, I.T.
登録日2006-10-23
公開日2007-03-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir.
Proteins, 67, 2007
2NNK
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Crystal structure analysis of HIV-1 protease mutant I84V with a inhibitor 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, ACETIC ACID, CHLORIDE ION, ...
著者Tie, Y, Kovalevsky, A.Y, Boross, P, Wang, Y.F, Ghosh, A.K, Tozser, J, Harrison, R.W, Weber, I.T.
登録日2006-10-24
公開日2007-03-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir.
Proteins, 67, 2007
4J54
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BU of 4j54 by Molmil
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
4L1I
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BU of 4l1i by Molmil
Crystal structure of EGFP-based Calcium Sensor CatchER complexed with Ca
分子名称: CALCIUM ION, EGFP-based Calcium Sensor CatchER
著者Zhang, Y, Weber, I.T.
登録日2013-06-03
公開日2013-12-11
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structural basis for a hand-like site in the calcium sensor CatchER with fast kinetics.
Acta Crystallogr.,Sect.D, 69, 2013
4L12
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Crystal structure of EGFP-based Calcium Sensor CatchER complexed with Gd
分子名称: EGFP-based Calcium Sensor CatchER, GADOLINIUM ATOM
著者Zhang, Y, Weber, I.T.
登録日2013-06-01
公開日2013-12-11
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Structural basis for a hand-like site in the calcium sensor CatchER with fast kinetics.
Acta Crystallogr.,Sect.D, 69, 2013
4J5J
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BU of 4j5j by Molmil
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Amprenavir
分子名称: CHLORIDE ION, Protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
著者Shen, C.H, Weber, I.T.
登録日2013-02-08
公開日2013-05-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8 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
4L13
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Crystal structure of Ligand Free EGFP-based Calcium Sensor CatchER
分子名称: ACETIC ACID, EGFP-based Calcium Sensor CatchER
著者Zhang, Y, Weber, I.T.
登録日2013-06-01
公開日2013-12-11
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Structural basis for a hand-like site in the calcium sensor CatchER with fast kinetics.
Acta Crystallogr.,Sect.D, 69, 2013
4KB9
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BU of 4kb9 by Molmil
Crystal structure of wild-type HIV-1 protease with novel tricyclic P2-ligands GRL-0739A
分子名称: (3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2013-04-23
公開日2013-09-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Highly Potent HIV-1 Protease Inhibitors with Novel Tricyclic P2 Ligands: Design, Synthesis, and Protein-Ligand X-ray Studies.
J.Med.Chem., 56, 2013
4J55
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Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor 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, Protease
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 (1.31 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
4YE3
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Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 with Inhibitor GRL-4410A
分子名称: (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ...
著者Agniswamy, J, Weber, I.T.
登録日2015-02-23
公開日2015-06-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20.
J.Med.Chem., 58, 2015
4YHQ
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Crystal structure of multidrug resistant clinical isolate PR20 with GRL-5010A
分子名称: (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ...
著者Agniswamy, J, Weber, I.T.
登録日2015-02-27
公開日2015-06-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20.
J.Med.Chem., 58, 2015
4Z50
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Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20D25N with Tucked Flap
分子名称: CHLORIDE ION, GLYCEROL, Protease, ...
著者Agniswamy, J, Shen, C.-H, Weber, I.T.
登録日2015-04-02
公開日2015-10-14
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Conformational variation of an extreme drug resistant mutant of HIV protease.
J.Mol.Graph.Model., 62, 2015
4DFG
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BU of 4dfg by Molmil
Crystal Structure of Wild-type HIV-1 Protease with Cyclopentyltetrahydro- furanyl Urethanes as P2-ligand, GRL-0249A
分子名称: CHLORIDE ION, Protease, SODIUM ION, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2012-01-23
公開日2012-03-21
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献Substituent effects on P2-cyclopentyltetrahydrofuranyl urethanes: Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4ZIP
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BU of 4zip by Molmil
HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand)
分子名称: CHLORIDE ION, GLYCEROL, N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2015-04-28
公開日2015-07-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.11 Å)
主引用文献Structure-based design, synthesis, X-ray studies, and biological evaluation of novel HIV-1 protease inhibitors containing isophthalamide-derived P2-ligands.
Bioorg.Med.Chem.Lett., 25, 2015
4ZLS
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HIV-1 wild Type protease with GRL-096-13A (a Boc-derivative P2-Ligand, 3,-5-dimethylbiphenyl P1-Ligand)
分子名称: ACETATE ION, CHLORIDE ION, Protease, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2015-05-01
公開日2015-07-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Structure-Based Design of Potent HIV-1 Protease Inhibitors with Modified P1-Biphenyl Ligands: Synthesis, Biological Evaluation, and Enzyme-Inhibitor X-ray Structural Studies.
J.Med.Chem., 58, 2015
4FM6
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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
4FLG
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HIV-1 protease mutant I47V complexed with reaction intermediate
分子名称: CHLORIDE ION, GLUTAMIC ACID, GLYCEROL, ...
著者Yu, X, Shen, C.H, Weber, I.T.
登録日2012-06-14
公開日2012-10-17
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Capturing the Reaction Pathway in Near-Atomic-Resolution Crystal Structures of HIV-1 Protease.
Biochemistry, 51, 2012
4HDP
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Crystal Structure of HIV-1 protease mutants I50V 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Shen, C.H, Zhang, H, 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 (1.22 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
4Z4X
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Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20D25N with Open Flap
分子名称: Protease
著者Chang, Y.C, Shen, C.-H, Weber, I.T.
登録日2015-04-02
公開日2015-10-14
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Conformational variation of an extreme drug resistant mutant of HIV protease.
J.Mol.Graph.Model., 62, 2015
4HE9
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Crystal Structure of HIV-1 protease mutants I54M 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Shen, C.H, Zhang, H, 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 (1.06 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
4FL8
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HIV-1 protease complexed with gem-diol-amine tetrahedral intermediate
分子名称: CHLORIDE ION, GLYCEROL, HIV-1 protease, ...
著者Tie, Y.F, Shen, C.H, Weber, I.T.
登録日2012-06-14
公開日2012-10-17
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Capturing the Reaction Pathway in Near-Atomic-Resolution Crystal Structures of HIV-1 Protease.
Biochemistry, 51, 2012
4HEG
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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
4HDF
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BU of 4hdf by Molmil
Crystal Structure of HIV-1 protease mutants V82A 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, 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 (1.29 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
4HDB
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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
1SDT
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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 (1.3 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

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