6MK9
 
 | | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Das, D, Mitsuya, H. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121
To Be Published
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1NND
 | | Arginine 116 is Essential for Nucleic Acid Recognition by the Fingers Domain of Moloney Murine Leukemia Virus Reverse Transcriptase | | Descriptor: | Reverse Transcriptase | | Authors: | Crowther, R.L, Remeta, D.P, Minetti, C.A, Das, D, Montano, S.P, Georgiadis, M.M. | | Deposit date: | 2003-01-13 | | Release date: | 2004-01-27 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and energetic characterization of nucleic acid-binding to the fingers domain of Moloney murine leukemia virus reverse transcriptase
Proteins, 57, 2004
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5TYR
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-121 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2016-11-21 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency.
Elife, 6, 2017
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5TYS
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-142 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2016-11-21 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.007 Å) | | Cite: | A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency.
Elife, 6, 2017
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5KAO
 | | Crystal structure of wild type HIV-1 protease in complex with GRL-10413 | | Descriptor: | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate, protease | | Authors: | Yedidi, R.S, Delino, N.S, Das, D, Kaufman, J.D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2016-06-01 | | Release date: | 2016-08-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Modified P1 Moiety Enhances In Vitro Antiviral Activity against Various Multidrug-Resistant HIV-1 Variants and In Vitro Central Nervous System Penetration Properties of a Novel Nonpeptidic Protease Inhibitor, GRL-10413.
Antimicrob.Agents Chemother., 60, 2016
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4KVR
 | | Crystal Structure of Prochlorococcus marinus aldehyde-deformylating oxygenase (mutant V41Y) | | Descriptor: | Aldehyde decarbonylase, FE (III) ION, HEXANOIC ACID | | Authors: | Levy, C.W, Khara, B, Menon, N, Mansell, D, Das, D, Marsh, E.N.G, Leys, D, Scrutton, N.S. | | Deposit date: | 2013-05-23 | | Release date: | 2013-06-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Production of propane and other short-chain alkanes by structure-based engineering of ligand specificity in aldehyde-deformylating oxygenase.
Chembiochem, 14, 2013
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4KVS
 | | Crystal Structure of Prochlorococcus marinus aldehyde-deformylating oxygenase (mutant A134F) | | Descriptor: | Aldehyde decarbonylase, FE (III) ION, HEXANOIC ACID | | Authors: | Levy, C.W, Khara, B, Menon, N, Mansell, D, Das, D, Marsh, E.N.G, Leys, D, Scrutton, N.S. | | Deposit date: | 2013-05-23 | | Release date: | 2013-06-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Production of propane and other short-chain alkanes by structure-based engineering of ligand specificity in aldehyde-deformylating oxygenase.
Chembiochem, 14, 2013
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4KVQ
 | | Crystal Structure of Prochlorococcus marinus aldehyde-deformylating oxygenase wild type with palmitic acid bound | | Descriptor: | Aldehyde decarbonylase, FE (III) ION, PALMITIC ACID | | Authors: | Levy, C.W, Khara, B, Menon, N, Mansell, D, Das, D, Marsh, E.N.G, Leys, D, Scrutton, N.S. | | Deposit date: | 2013-05-23 | | Release date: | 2013-06-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.842 Å) | | Cite: | Production of propane and other short-chain alkanes by structure-based engineering of ligand specificity in aldehyde-deformylating oxygenase.
Chembiochem, 14, 2013
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4I8W
 | | Crystal structure of wild type HIV-1 protease in complex with non-peptidic inhibitor, GRL007 | | Descriptor: | 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid, Protease | | Authors: | Yedidi, R.S, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2012-12-04 | | Release date: | 2013-07-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety.
Antimicrob.Agents Chemother., 57, 2013
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4I8Z
 | | Crystal structure of wild type HIV-1 protease in complex with non-peptidic inhibitor, GRL008 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease | | Authors: | Yedidi, R.S, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2012-12-04 | | Release date: | 2013-07-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety.
Antimicrob.Agents Chemother., 57, 2013
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1Z00
 | | Solution structure of the C-terminal domain of ERCC1 complexed with the C-terminal domain of XPF | | Descriptor: | DNA excision repair protein ERCC-1, DNA repair endonuclease XPF | | Authors: | Tripsianes, K, Folkers, G, Ab, E, Das, D, Odijk, H, Jaspers, N.G.J, Hoeijmakers, J.H.J, Kaptein, R, Boelens, R. | | Deposit date: | 2005-03-01 | | Release date: | 2005-12-20 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | The Structure of the Human ERCC1/XPF Interaction Domains Reveals a Complementary Role for the Two Proteins in Nucleotide Excision Repair
Structure, 13, 2005
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2BJC
 | | NMR structure of a protein-DNA complex of an altered specificity mutant of the lac repressor headpiece that mimics the gal repressor | | Descriptor: | 5'-D(*GP*AP*AP*TP*TP*GP*TP*AP*AP*GP *CP*GP*CP*TP*TP*AP*CP*AP*AP*TP*TP*C)-3', LACTOSE OPERON REPRESSOR | | Authors: | Salinas, R.K, Folkers, G.E, Bonvin, A.M.J.J, Das, D, Boelens, R, Kaptein, R. | | Deposit date: | 2005-02-01 | | Release date: | 2005-10-18 | | Last modified: | 2020-01-15 | | Method: | SOLUTION NMR | | Cite: | Altered Specificity in DNA Binding by the Lac Repressor: A Mutant Lac Headpiece that Mimics the Gal Repressor
Chembiochem, 6, 2005
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3H98
 | | Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative | | Descriptor: | GLYCEROL, N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Wang, G, Lei, H, Wang, X, Das, D, Mackinnon, C, Montalbetti, C.A.G, Mears, R, Gai, X, Bailey, S, Ruhrmund, D, Hooi, L, Misialek, S, Rajagopalan, R, Cheng, R.K.Y, Barker, J.L, Felicetti, B, Stoycheva, A, Buckman, B, Kossen, K, Seiwert, S, Beigelmana, L. | | Deposit date: | 2009-04-30 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | HCV NS5B polymerase inhibitors 2: Synthesis and in vitro activity of (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyridine and azolo[1,5-a]pyrimidine derivatives.
Bioorg.Med.Chem.Lett., 19, 2009
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4NJV
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with ritonavir | | Descriptor: | Protease, RITONAVIR | | Authors: | Yedidi, R.S, Garimella, H, Chang, S.B, Kaufman, J.D, Das, D, Wingfield, P.T, Mitsuya, H. | | Deposit date: | 2013-11-11 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV.
Antimicrob.Agents Chemother., 58, 2014
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4NJU
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with tipranavir | | Descriptor: | N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE, Protease | | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Mitsuya, H. | | Deposit date: | 2013-11-11 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV.
Antimicrob.Agents Chemother., 58, 2014
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4NJT
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 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, Protease | | Authors: | Yedidi, R.S, Garimella, H, Chang, S.B, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2013-11-11 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV.
Antimicrob.Agents Chemother., 58, 2014
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4PGK
 | | Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound | | Descriptor: | 11-[2-(2-ethoxyethoxy)ethoxy]undecanal, Aldehyde decarbonylase, FE (III) ION | | Authors: | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | | Deposit date: | 2014-05-02 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound.
Acs Chem.Biol., 9, 2014
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4NJS
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL008 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease | | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2013-11-11 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV.
Antimicrob.Agents Chemother., 58, 2014
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4PG1
 | | Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound | | Descriptor: | (1S,2S)-2-nonylcyclopropanecarboxylic acid, Aldehyde decarbonylase, DIMETHYL SULFOXIDE, ... | | Authors: | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | | Deposit date: | 2014-05-01 | | Release date: | 2014-11-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound.
Acs Chem.Biol., 9, 2014
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4PGI
 | | Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Analogs Bound | | Descriptor: | 1,2-ETHANEDIOL, 11-[2-(2-ethoxyethoxy)ethoxy]undecanal, Aldehyde decarbonylase, ... | | Authors: | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | | Deposit date: | 2014-05-02 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound.
Acs Chem.Biol., 9, 2014
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4PG0
 | | Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound | | Descriptor: | (1S,2S)-2-nonylcyclopropanecarboxylic acid, Aldehyde decarbonylase, DIMETHYL SULFOXIDE, ... | | Authors: | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | | Deposit date: | 2014-05-01 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound.
Acs Chem.Biol., 9, 2014
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2YKT
 | | Crystal structure of the I-BAR domain of IRSp53 (BAIAP2) in complex with an EHEC derived Tir peptide | | Descriptor: | BRAIN-SPECIFIC ANGIOGENESIS INHIBITOR 1-ASSOCIATED PROTEIN 2, SULFATE ION, TRANSLOCATED INTIMIN RECEPTOR PROTEIN | | Authors: | de Groot, J.C, Schlueter, K, Carius, Y, Quedenau, C, Vingadassalom, D, Faix, J, Weiss, S.M, Reichelt, J, Standfuss-Gabisch, C, Lesser, C.F, Leong, J.M, Heinz, D.W, Buessow, K, Stradal, T.E.B. | | Deposit date: | 2011-05-30 | | Release date: | 2011-09-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structural Basis for Complex Formation between Human Irsp53 and the Translocated Intimin Receptor Tir of Enterohemorrhagic E. Coli.
Structure, 19, 2011
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3EOV
 | | Crystal structure of cyclophilin from Leishmania donovani ligated with cyclosporin A | | Descriptor: | CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE | | Authors: | Venugopal, V, Dasgupta, D, Datta, A.K, Banerjee, R. | | Deposit date: | 2008-09-29 | | Release date: | 2008-11-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of Cyclophilin from Leishmania Donovani Bound to Cyclosporin at 2.6 A Resolution: Correlation between Structure and Thermodynamic Data.
Acta Crystallogr.,Sect.D, 65, 2009
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3DUE
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2Q8U
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