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PDB: 205 件
6VCE
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HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand
分子名称: CHLORIDE ION, GLYCEROL, N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide, ...
著者Wang, Y.-F, Kneller, D.W, Weber, I.T.
登録日2019-12-20
公開日2020-07-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Design, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities.
Acs Med.Chem.Lett., 11, 2020
3I6O
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Crystal structure of wild type HIV-1 protease with macrocyclic inhibitor GRL-0216A
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-yl]propyl}carbamate, GLYCEROL, IODIDE ION, ...
著者Chumanevich, A.A, Wang, Y.-F, Kovalevsky, A.Y, Weber, I.T.
登録日2009-07-07
公開日2009-09-29
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Design, Synthesis, Protein-Ligand X-ray Structure, and Biological Evaluation of a Series of Novel Macrocyclic Human Immunodeficiency Virus-1 Protease Inhibitors to Combat Drug Resistance.
J.Med.Chem., 52, 2009
3LJP
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BU of 3ljp by Molmil
Crystal structure of choline oxidase V464A mutant
分子名称: Choline oxidase, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE
著者Finnegan, S, Agniswamy, J, Weber, I.T, Giovanni, G.
登録日2010-01-26
公開日2010-03-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Role of valine 464 in the flavin oxidation reaction catalyzed by choline oxidase.
Biochemistry, 49, 2010
2IEO
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Crystal structure analysis of HIV-1 protease mutant I84V with a potent non-peptide inhibitor (UIC-94017)
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, Protease, ...
著者Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Manna, D, Hussain, A.K, Leshchenko, S, Ghosh, A.K, Louis, J.M, Harrison, R.W, Weber, I.T.
登録日2006-09-19
公開日2006-10-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献High Resolution Crystal Structures of HIV-1 Protease with a Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains.
J.Mol.Biol., 338, 2004
2IDW
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Crystal structure analysis of HIV-1 protease mutant V82A with a potent non-peptide inhibitor (UIC-94017)
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, ACETIC ACID, CHLORIDE ION, ...
著者Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Manna, D, Hussain, A.K, Leshchenko, S, Ghosh, A.K, Louis, J.M, Harrison, R.W, Weber, I.T.
登録日2006-09-15
公開日2006-10-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献High Resolution Crystal Structures of HIV-1 Protease with a Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains.
J.Mol.Biol., 338, 2004
2H65
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Crystal strusture of caspase-3 with inhibitor Ac-VDVAD-Cho
分子名称: Ac-VDVAD-Cho, caspase-3, p12 subunit, ...
著者Fang, B, Boross, P.I, Tozser, J, Weber, I.T.
登録日2006-05-30
公開日2006-09-19
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural and kinetic analysis of caspase-3 reveals role for s5 binding site in substrate recognition
J.Mol.Biol., 360, 2006
2HB3
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Wild-type HIV-1 Protease in complex with potent inhibitor GRL06579
分子名称: (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, GLYCEROL, ...
著者Kovalevsky, A.Y, Weber, I.T.
登録日2006-06-13
公開日2006-08-29
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Structure-Based Design of Novel HIV-1 Protease Inhibitors To Combat Drug Resistance.
J.Med.Chem., 49, 2006
3EC0
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BU of 3ec0 by Molmil
High Resolution HIV-2 Protease Structure in Complex with Antiviral Inhibitor GRL-06579A
分子名称: (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, IMIDAZOLE, ...
著者Kovalevsky, A.Y, Weber, I.T.
登録日2008-08-28
公開日2008-09-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease
J.Mol.Biol., 384, 2008
3EBZ
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BU of 3ebz by Molmil
High Resolution HIV-2 Protease Structure in Complex with Clinical Drug 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, CHLORIDE ION, IMIDAZOLE, ...
著者Kovalevsky, A.Y, Weber, I.T.
登録日2008-08-28
公開日2008-09-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease
J.Mol.Biol., 384, 2008
3ECG
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BU of 3ecg by Molmil
High Resolution HIV-2 Protease Structure in Complex with Antiviral Inhibitor GRL-98065
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, IMIDAZOLE, ...
著者Kovalevsky, A.Y, Weber, I.T.
登録日2008-08-29
公開日2008-09-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease
J.Mol.Biol., 384, 2008
3DK1
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BU of 3dk1 by Molmil
Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0105A
分子名称: (4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, Protease, ...
著者Wang, Y.F, Weber, I.T.
登録日2008-06-24
公開日2009-05-12
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Potent HIV-1 protease inhibitors incorporating meso-bicyclic urethanes as P2-ligands: structure-based design, synthesis, biological evaluation and protein-ligand X-ray studies
Org.Biomol.Chem., 6, 2008
3GJS
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BU of 3gjs by Molmil
Caspase-3 Binds Diverse P4 Residues in Peptides
分子名称: Ac-YVAD-Cho inhibitor, Caspase-3 subunit p12, Caspase-3 subunit p17
著者Fang, B, Fu, G, Agniswamy, J, Harrison, R.W, Weber, I.T.
登録日2009-03-09
公開日2009-03-24
最終更新日2011-08-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Caspase-3 binds diverse P4 residues in peptides as revealed by crystallography and structural modeling.
Apoptosis, 14, 2009
3GJR
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BU of 3gjr by Molmil
Caspase-3 Binds Diverse P4 Residues in Peptides
分子名称: Caspase-3 subunit p12, Caspase-3 subunit p17, GLYCEROL, ...
著者Fang, B, Fu, G, Agniswamy, J, Harrison, R.W, Weber, I.T.
登録日2009-03-09
公開日2009-03-24
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Caspase-3 binds diverse P4 residues in peptides as revealed by crystallography and structural modeling.
Apoptosis, 14, 2009
3GJT
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BU of 3gjt by Molmil
Caspase-3 Binds Diverse P4 Residues in Peptides
分子名称: Caspase-3 subunit p12, Caspase-3 subunit p17, peptide inhibitor
著者Fang, B, Fu, G, Agniswamy, J, Harrison, R.W, Weber, I.T.
登録日2009-03-09
公開日2009-03-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Caspase-3 binds diverse P4 residues in peptides as revealed by crystallography and structural modeling.
Apoptosis, 14, 2009
3H5B
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Crystal structure of wild type HIV-1 protease with novel P1'-ligand 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Tie, Y, Wang, Y.F, Weber, I.T.
登録日2009-04-21
公開日2009-06-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Design of HIV-1 protease inhibitors with pyrrolidinones and oxazolidinones as novel P1'-ligands to enhance backbone-binding interactions with protease: synthesis, biological evaluation, and protein-ligand X-ray studies.
J.Med.Chem., 52, 2009
3GJQ
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Caspase-3 Binds Diverse P4 Residues in Peptides
分子名称: Caspase-3 subunit p12, Caspase-3 subunit p17, peptide inhibitor
著者Fang, B, Fu, G, Agniswamy, J, Harrison, R.W, Weber, I.T.
登録日2009-03-09
公開日2009-03-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Caspase-3 binds diverse P4 residues in peptides as revealed by crystallography and structural modeling.
Apoptosis, 14, 2009
1K2C
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BU of 1k2c by Molmil
Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance
分子名称: N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, PROTEASE RETROPEPSIN
著者Mahalingam, B, Boross, P, Wang, Y.-F, Louis, J.M, Fischer, C, Tozser, J, W Harrison, R, Weber, I.T.
登録日2001-09-26
公開日2002-07-10
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002
6DV4
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HIV-1 wild type protease with GRL-04315A, a tetrahydronaphthalene carboxamide with (R)-Boc-amine and (S)-hydroxyl functionalities as the P2 ligand
分子名称: ACETATE ION, CHLORIDE ION, GLYCEROL, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2018-06-22
公開日2018-10-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands.
Eur J Med Chem, 160, 2018
6DJ7
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HIV-1 protease with mutation L76V in complex with GRL-5010 (gem-difluoro-bis-tetrahydrofuran as P2 ligand)
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, ACETATE ION, CHLORIDE ION, ...
著者Wong-Sam, A.E, Wang, Y.F, Weber, I.T.
登録日2018-05-24
公開日2018-10-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
1K2B
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Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance
分子名称: N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, PROTEASE RETROPEPSIN
著者Mahalingam, B, Boross, P, Wang, Y.-F, Louis, J.M, Fischer, C, Tozser, J, W Harrison, R, Weber, I.T.
登録日2001-09-26
公開日2002-07-10
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002
1JNP
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Crystal Structure of Murine Tcl1 at 2.5 Resolution
分子名称: T-CELL LEUKEMIA/LYMPHOMA PROTEIN 1A
著者Petock, J.M, Torshin, I.Y, Wang, Y.F, DuBois, G.C, Croce, C.M, Harrison, R.W, Weber, I.T.
登録日2001-07-24
公開日2001-11-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure of murine Tcl1 at 2.5 A resolution and implications for the TCL oncogene family.
Acta Crystallogr.,Sect.D, 57, 2001
6DV0
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HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality as the P2 ligand
分子名称: CHLORIDE ION, GLYCEROL, Protease, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2018-06-22
公開日2018-10-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands.
Eur J Med Chem, 160, 2018
6E7J
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BU of 6e7j by Molmil
HIV-1 wild type protease with GRL-042-17A, 3-phenylhexahydro-2h-cyclopenta[d]oxazol-2-one with a bicyclic oxazolidinone scaffold as the P2 ligand
分子名称: (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-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2018-07-26
公開日2018-11-07
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies.
J. Med. Chem., 61, 2018
6E9A
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HIV-1 WILD TYPE PROTEASE WITH GRL-034-17A, (3aS, 5R, 6aR)-2-OXOHEXAHYD CYCLOPENTA[D]-5-OXAZOLYL URETHANE WITH A BICYCLIC OXAZOLIDINONE SCAFF AS THE P2 LIGAND
分子名称: (3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2018-07-31
公開日2018-11-07
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies.
J. Med. Chem., 61, 2018
1K1T
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Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance
分子名称: N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, PROTEASE RETROPEPSIN, SULFATE ION
著者Mahalingam, B, Boross, P, Wang, Y.-F, Louis, J.M, Fischer, C, Tozser, J, Harrison, R.W, Weber, I.T.
登録日2001-09-25
公開日2002-07-10
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002

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