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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3KXQ
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3LAL
 | | Crystal structure of HIV-1 reverse transcriptase in complex with N1-ethyl pyrimidinedione non-nucleoside inhibitor | | Descriptor: | 3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile, HIV Reverse transcriptase, SULFATE ION | | Authors: | Lansdon, E.B, Mitchell, M.L. | | Deposit date: | 2010-01-06 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 20, 2010
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6F1J
 | | Structure of a Talaromyces pinophilus GH62 Arabinofuranosidase in complex with AraDNJ at 1.25A resolution | | Descriptor: | 1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Moroz, O.V, Sobala, L, Blagova, E, Coyle, T, Morkeberg Krogh, K.B.R, Wei, P, Stubbs, K, Wilson, K.S, Davies, G.J. | | Deposit date: | 2017-11-22 | | Release date: | 2018-08-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structure of a Talaromyces pinophilus GH62 arabinofuranosidase in complex with AraDNJ at 1.25 angstrom resolution.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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3LOU
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5HRX
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with 1-butylisochromeno[3,4-c]pyrazol-5(2H)-one) compound | | Descriptor: | 1,2-ETHANEDIOL, 1-butylisochromeno[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1 | | Authors: | Tallant, C, Myrianthopoulos, V, Gaboriaud-Kolar, N, Newman, J.A, Picaud, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Mikros, E, Knapp, S. | | Deposit date: | 2016-01-24 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
J.Med.Chem., 59, 2016
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4LKV
 | | Determinants of lipid substrate and membrane binding for the tetraacyldisaccharide-1-phosphate 4 -kinase LpxK | | Descriptor: | (R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R)-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO-2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE, 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Emptage, R.P, Tonthat, N.K, York, J.D, Schumacher, M.A, Zhou, P. | | Deposit date: | 2013-07-08 | | Release date: | 2014-07-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.5109 Å) | | Cite: | Structural Basis of Lipid Binding for the Membrane-embedded Tetraacyldisaccharide-1-phosphate 4'-Kinase LpxK.
J.Biol.Chem., 289, 2014
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3L7B
 | | Crystal Structure of Glycogen Phosphorylase DK3 complex | | Descriptor: | 4-amino-1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidin-2(1H)-one, Glycogen phosphorylase, muscle form | | Authors: | Tsirkone, V.G, Lamprakis, C, Hayes, J.M, Skamnaki, V, Drakou, C, Zographos, S.E, Leonidas, D.D. | | Deposit date: | 2009-12-28 | | Release date: | 2010-10-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1-(3-Deoxy-3-fluoro-beta-d-glucopyranosyl) pyrimidine derivatives as inhibitors of glycogen phosphorylase b: Kinetic, crystallographic and modelling studies.
Bioorg.Med.Chem., 18, 2010
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3LAM
 | | Crystal structure of HIV-1 reverse transcriptase in complex with N1-propyl pyrimidinedione non-nucleoside inhibitor | | Descriptor: | 3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile, HIV Reverse transcriptase, SULFATE ION | | Authors: | Lansdon, E.B, Mitchell, M.L. | | Deposit date: | 2010-01-06 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 20, 2010
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7BYT
 | | Crystal structure of exo-beta-1,3-galactanase from Phanerochaete chrysosporium Pc1,3Gal43A with galactose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Matsuyama, K, Ishida, T, Kishine, N, Fujimoto, Z, Igarashi, K, Kaneko, S. | | Deposit date: | 2020-04-24 | | Release date: | 2020-11-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Unique active-site and subsite features in the arabinogalactan-degrading GH43 exo-beta-1,3-galactanase from Phanerochaete chrysosporium .
J.Biol.Chem., 295, 2020
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5KRS
 | | HIV-1 Integrase Catalytic Core Domain in Complex with an Allosteric Inhibitor, 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid | | Descriptor: | 3-pyrrol-1-ylthiophene-2-carboxylic acid, DIMETHYL SULFOXIDE, Integrase | | Authors: | Patel, D, Bauman, J.D, Arnold, E. | | Deposit date: | 2016-07-07 | | Release date: | 2016-09-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
J.Biol.Chem., 291, 2016
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3LAN
 | | Crystal structure of HIV-1 reverse transcriptase in complex with N1-butyl pyrimidinedione non-nucleoside inhibitor | | Descriptor: | 3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile, HIV Reverse transcriptase, SULFATE ION | | Authors: | Lansdon, E.B, Mitchell, M.L. | | Deposit date: | 2010-01-06 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 20, 2010
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8AMY
 | | High-resolution crystal structure of the Mu8.1 conotoxin from Conus Mucronatus | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BICARBONATE ION, ... | | Authors: | Mueller, E, Hackney, C.M, Ellgaard, L, Morth, J.P. | | Deposit date: | 2022-08-04 | | Release date: | 2023-08-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | High-resolution crystal structure of the Mu8.1 conotoxin from Conus mucronatus.
Acta Crystallogr.,Sect.F, 79, 2023
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8SB4
 | | CryoEM structure of DH270.1-CH848.10.17 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CH848.10.17 gp120, CH848.10.17 gp41, ... | | Authors: | Henderson, R, Zhou, Y, Stalls, V, Bartesaghi, B, Acharya, P. | | Deposit date: | 2023-04-02 | | Release date: | 2023-04-19 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural basis for breadth development in the HIV-1 V3-glycan targeting DH270 antibody clonal lineage.
Nat Commun, 14, 2023
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9MEA
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5KRT
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5LP1
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6DJ2
 | | HIV-1 protease with single mutation L76V in complex with Lopinavir | | Descriptor: | CHLORIDE ION, HIV-1 protease, 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, ... | | Authors: | Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T. | | Deposit date: | 2018-05-24 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
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5JAZ
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC51 and manganese | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, FORMIC ACID, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-12 | | Release date: | 2016-08-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5HRW
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with 1-propylisochromeno[3,4-c]pyrazol-5(2H)-one) compound | | Descriptor: | 1,2-ETHANEDIOL, 1-propylisochromeno[3,4-c]pyrazol-5(3H)-one, Protein polybromo-1, ... | | Authors: | Tallant, C, Myrianthopoulos, V, Gaboriaud-Kolar, N, Newman, J.A, Picaud, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Mikros, E, Knapp, S. | | Deposit date: | 2016-01-24 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
J.Med.Chem., 59, 2016
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5H6L
 | | DNA targeting ADP-ribosyltransferase Pierisin-1 in complex with beta-NAD+ | | Descriptor: | 1,2-ETHANEDIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pierisin-1 | | Authors: | Oda, T, Hirabayashi, H, Shikauchi, G, Takamura, R, Hiraga, K, Minami, H, Hashimoto, H, Yamamoto, M, Wakabayashi, K, Sugimura, T, Shimizu, T, Sato, M. | | Deposit date: | 2016-11-14 | | Release date: | 2017-08-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of autoinhibition and activation of the DNA-targeting ADP-ribosyltransferase pierisin-1
J. Biol. Chem., 292, 2017
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5EI6
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-29 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
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5H6M
 | | DNA targeting ADP-ribosyltransferase Pierisin-1 | | Descriptor: | 1,2-ETHANEDIOL, Pierisin-1 | | Authors: | Oda, T, Hirabayashi, H, Shikauchi, G, Takamura, R, Hiraga, K, Minami, H, Hashimoto, H, Yamamoto, M, Wakabayashi, K, Sugimura, T, Shimizu, T, Sato, M. | | Deposit date: | 2016-11-14 | | Release date: | 2017-08-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis of autoinhibition and activation of the DNA-targeting ADP-ribosyltransferase pierisin-1
J. Biol. Chem., 292, 2017
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7U23
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5ES2
 | | The crystal structure of a functionally uncharacterized protein LPG0634 from Legionella pneumophila subsp. pneumophila str. Philadelphia 1 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, SULFATE ION, ... | | Authors: | Tan, K, Xu, X, Cui, H, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2015-11-16 | | Release date: | 2015-12-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The crystal structure of a functionally uncharacterized protein LPG0634 from Legionella pneumophila subsp. pneumophila str. Philadelphia 1
To Be Published
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