2KN7
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![BU of 2kn7 by Molmil](/molmil-images/mine/2kn7) | Structure of the XPF-single strand DNA complex | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*GP*GP*CP*TP*GP*A)-3'), DNA repair endonuclease XPF | Authors: | Das, D, Folkers, G.E, van Dijk, M, Jaspers, N.G.J, Hoeijmakers, J.H.J, Kaptein, R, Boelens, R. | Deposit date: | 2009-08-16 | Release date: | 2010-08-04 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | The structure of the XPF-ssDNA complex underscores the distinct roles of the XPF and ERCC1 helix- hairpin-helix domains in ss/ds DNA recognition Structure, 20, 2012
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4MH8
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![BU of 4mh8 by Molmil](/molmil-images/mine/4mh8) | |
1TD6
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![BU of 1td6 by Molmil](/molmil-images/mine/1td6) | Crystal structure of the conserved hypothetical protein MP506/MPN330 (gi: 1674200)from Mycoplasma pneumoniae | Descriptor: | Hypothetical protein MG237 homolog | Authors: | Das, D, Oganesyan, N, Yokota, H, Jancarik, J, Kim, R, Kim, S.H, Berkeley Structural Genomics Center (BSGC) | Deposit date: | 2004-05-21 | Release date: | 2004-12-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of the conserved hypothetical protein MPN330 (GI: 1674200) from Mycoplasma pneumoniae. Proteins, 58, 2004
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2HQL
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2I6W
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![BU of 2i6w by Molmil](/molmil-images/mine/2i6w) | Crystal structure of the multidrug efflux transporter AcrB | Descriptor: | Acriflavine resistance protein B | Authors: | Das, D, Xu, Q.S, Kim, S.H. | Deposit date: | 2006-08-29 | Release date: | 2007-05-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal structure of the multidrug efflux transporter AcrB at 3.1A resolution reveals the N-terminal region with conserved amino acids. J.Struct.Biol., 158, 2007
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2AQ0
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![BU of 2aq0 by Molmil](/molmil-images/mine/2aq0) | Solution structure of the human homodimeric dna repair protein XPF | Descriptor: | DNA repair endonuclease XPF | Authors: | Das, D, Tripsianes, K, Folkers, G, Jaspers, N.G, Hoeijmakers, J.H, Kaptein, R, Boelens, R. | Deposit date: | 2005-08-17 | Release date: | 2006-10-03 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | The HhH domain of the human DNA repair protein XPF forms stable homodimers Proteins, 70, 2008
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5KAO
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![BU of 5kao by Molmil](/molmil-images/mine/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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4RVJ
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![BU of 4rvj by Molmil](/molmil-images/mine/4rvj) | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with amprenavir | Descriptor: | HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Mitsuya, H. | Deposit date: | 2014-11-26 | Release date: | 2016-05-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1 To be Published
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4RVI
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![BU of 4rvi by Molmil](/molmil-images/mine/4rvi) | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL0519 | Descriptor: | (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 | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2014-11-26 | Release date: | 2016-05-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1 To be Published
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4RVX
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![BU of 4rvx by Molmil](/molmil-images/mine/4rvx) | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL079 | Descriptor: | (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide, HIV-1 Protease | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2014-11-28 | Release date: | 2016-05-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.955 Å) | Cite: | Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1. To be Published
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4TW3
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![BU of 4tw3 by Molmil](/molmil-images/mine/4tw3) | Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound | Descriptor: | 1,2-ETHANEDIOL, Aldehyde decarbonylase, FE (III) ION, ... | Authors: | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | Deposit date: | 2014-06-29 | Release date: | 2014-10-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 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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7JKV
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![BU of 7jkv by Molmil](/molmil-images/mine/7jkv) | Crystal Structure of SARS-CoV-2 main protease in complex with an inhibitor GRL-2420 | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, PENTAETHYLENE GLYCOL | Authors: | Bulut, H, Hattori, S.I, Das, D, Murayama, K, Mitsuya, H. | Deposit date: | 2020-07-29 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | A small molecule compound with an indole moiety inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun, 12, 2021
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2JPD
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![BU of 2jpd by Molmil](/molmil-images/mine/2jpd) | Solution structure of the ERCC1 central domain | Descriptor: | DNA excision repair protein ERCC-1 | Authors: | Tripsianes, K, Folkers, G, Zheng, C, Das, D, Grinstead, J.S, Kaptein, R, Boelens, R. | Deposit date: | 2007-05-06 | Release date: | 2007-09-04 | Last modified: | 2024-05-08 | Method: | SOLUTION NMR | Cite: | Analysis of the XPA and ssDNA-binding surfaces on the central domain of human ERCC1 reveals evidence for subfunctionalization Nucleic Acids Res., 35, 2007
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4KVR
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![BU of 4kvr by Molmil](/molmil-images/mine/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
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![BU of 4kvs by Molmil](/molmil-images/mine/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
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![BU of 4kvq by Molmil](/molmil-images/mine/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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3EOV
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![BU of 3eov by Molmil](/molmil-images/mine/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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8UH8
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![BU of 8uh8 by Molmil](/molmil-images/mine/8uh8) | Crystal structure of SARS-CoV-2 main protease E166V (Apo structure) | Descriptor: | ORF1a polyprotein | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | Deposit date: | 2023-10-07 | Release date: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir To Be Published
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8UH5
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![BU of 8uh5 by Molmil](/molmil-images/mine/8uh5) | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-272 | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | Deposit date: | 2023-10-06 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir To Be Published
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8UH9
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![BU of 8uh9 by Molmil](/molmil-images/mine/8uh9) | Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-272 | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | Deposit date: | 2023-10-07 | Release date: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.067 Å) | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir To Be Published
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6MK9
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![BU of 6mk9 by Molmil](/molmil-images/mine/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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6MKL
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![BU of 6mkl by Molmil](/molmil-images/mine/6mkl) | X-ray crystal structure of darunavir-resistant-P51 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, 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: | Structure-function analysis of darunavir-resistant-P51 HIV-1 protease in complex with GRL-142. To Be Published
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5COK
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![BU of 5cok by Molmil](/molmil-images/mine/5cok) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-0476 | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, HIV-1 protease | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2015-07-20 | Release date: | 2016-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir. J.Virol., 90, 2015
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5COP
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![BU of 5cop by Molmil](/molmil-images/mine/5cop) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-097 | Descriptor: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate, HIV-1 protease | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2015-07-20 | Release date: | 2016-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir. J.Virol., 90, 2015
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5CON
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![BU of 5con by Molmil](/molmil-images/mine/5con) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-015 | Descriptor: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, HIV-1 protease | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2015-07-20 | Release date: | 2016-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir. J.Virol., 90, 2015
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