8Q71
 
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67 | | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Strater, N, Muller, C.E, Sylvester, K, Weisse, R.H, Useini, A, Gao, S, Song, L, Liu, Z, Zhan, P. | | Deposit date: | 2023-08-15 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.322 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives as Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability.
J.Med.Chem., 66, 2023
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5M4K
 | | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | | Authors: | Baker, L.M, Brough, P, Surgenor, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
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5LUX
 | | Homeobox transcription factor CDX1 bound to methylated DNA | | Descriptor: | DNA (5'-D(P*GP*AP*GP*GP*TP*(5CM)P*GP*TP*AP*AP*AP*AP*CP*AP*CP*AP*A)-3'), DNA (5'-D(P*GP*GP*AP*GP*GP*TP*(5CM)P*GP*TP*AP*AP*AP*AP*CP*AP*CP*AP*A)-3'), DNA (5'-D(P*TP*TP*GP*TP*GP*TP*TP*TP*TP*AP*(5CM)P*GP*AP*CP*CP*TP*C)-3'), ... | | Authors: | Morgunova, E, Popov, A, Taipale, J. | | Deposit date: | 2016-09-12 | | Release date: | 2017-05-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.23 Å) | | Cite: | Impact of cytosine methylation on DNA binding specificities of human transcription factors.
Science, 356, 2017
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8BS1
 | | Room-temperature structure of SARS-CoV-2 Main protease at atmospheric pressure | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Lieske, J, Saouane, S, Guenther, S, Reinke, P.Y.A, Rahmani Mashhour, A, Meents, A. | | Deposit date: | 2022-11-24 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | High-pressure macromolecular crystallography to explore the conformational space of proteins
To Be Published
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8BS2
 | | Room-temperature structure of SARS-CoV-2 Main protease at 104 MPa helium gas pressure in a sapphire capillary | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Lieske, J, Saouane, S, Guenther, S, Reinke, P.Y.A, Rahmani Mashhour, A, Meents, A. | | Deposit date: | 2022-11-24 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | High-pressure macromolecular crystallography to explore the conformational space of proteins
To Be Published
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2WXD
 | | A MICROMOLAR O-SULFATED THIOHYDROXIMATE INHIBITOR BOUND TO PLANT MYROSINASE | | Descriptor: | 2-(DIMETHYLAMINO)ETHYL (1Z)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Besle, A, Burmeister, W.P. | | Deposit date: | 2009-11-09 | | Release date: | 2010-02-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Micromolar O-Sulfated Thiohydroximate Inhibitor Bound to Plant Myrosinase
Acta Crystallogr.,Sect.F, 66, 2010
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8R8A
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5M4H
 | | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | | Descriptor: | Heat shock protein HSP 90-alpha, SULFATE ION, [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone | | Authors: | Baker, L.M, Brough, P, Surgenor, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
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5M4M
 | | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | | Authors: | Baker, L.M, Brough, P, Surgenor, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
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8R8C
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1V6L
 | | Peanut lectin-lactose complex in the presence of 9mer peptide (PVIWSSATG) | | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | | Deposit date: | 2003-12-01 | | Release date: | 2004-02-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure.
Acta Crystallogr.,Sect.D, 60, 2004
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1V6K
 | | Peanut lectin-lactose complex in the presence of peptide(IWSSAGNVA) | | Descriptor: | CALCIUM ION, Galactose-binding lectin, MANGANESE (II) ION, ... | | Authors: | Kundhavai Natchiar, S, Arockia Jeyaprakash, A, Ramya, T.N.C, Thomas, C.J, Suguna, K, Surolia, A, Vijayan, M. | | Deposit date: | 2003-12-01 | | Release date: | 2004-02-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural plasticity of peanut lectin: an X-ray analysis involving variation in pH, ligand binding and crystal structure.
Acta Crystallogr.,Sect.D, 60, 2004
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2X3V
 | | Structure of The F-BAR Domain of Mouse Syndapin I | | Descriptor: | PROTEIN KINASE C AND CASEIN KINASE SUBSTRATE IN NEURONS PROTEIN 1 | | Authors: | Ma, Q, Rao, Y, Vahedi-Faridi, A, Saenger, W, Haucke, V. | | Deposit date: | 2010-01-27 | | Release date: | 2010-04-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Molecular Basis for SH3 Domain Regulation of F-Bar-Mediated Membrane Deformation.
Proc.Natl.Acad.Sci.USA, 107, 2010
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4UF8
 | | Electron cryo-microscopy structure of PB1-p62 filaments | | Descriptor: | SEQUESTOSOME-1 | | Authors: | Ciuffa, R, Lamark, T, Tarafder, A, Guesdon, A, Rybina, S, Hagen, W.J.H, Johansen, T, Sachse, C. | | Deposit date: | 2015-03-15 | | Release date: | 2015-05-13 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (10.9 Å) | | Cite: | The Selective Autophagy Receptor P62 Forms a Flexible Filamentous Helical Scaffold.
Cell Rep., 11, 2015
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5LZI
 | | Porcine heat-labile enterotoxin R13H in complex with inhibitor MM146 | | Descriptor: | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{S})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Heggelund, J.E, Mackenzie, A, Krengel, U. | | Deposit date: | 2016-09-29 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Towards new cholera prophylactics and treatment: Crystal structures of bacterial enterotoxins in complex with GM1 mimics.
Sci Rep, 7, 2017
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4GN7
 | | mouse SMP30/GNL | | Descriptor: | CALCIUM ION, Regucalcin, SULFATE ION | | Authors: | Aizawa, S, Senda, M, Harada, A, Maruyama, N, Ishida, T, Aigaki, T, Ishigami, A, Senda, T. | | Deposit date: | 2012-08-17 | | Release date: | 2013-04-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis of the gamma-lactone-ring formation in ascorbic acid biosynthesis by the senescence marker protein-30/gluconolactonase
Plos One, 8, 2013
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8QMO
 | | Cryo-EM structure of the benzo[a]pyrene-bound Hsp90-XAP2-AHR complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, AH receptor-interacting protein, Aryl hydrocarbon receptor, ... | | Authors: | Kwong, H.S, Grandvuillemin, L, Sirounian, S, Ancelin, A, Lai-Kee-Him, J, Carivenc, C, Lancey, C, Ragan, T.J, Hesketh, E.L, Bourguet, W, Gruszczyk, J. | | Deposit date: | 2023-09-24 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Structural Insights into the Activation of Human Aryl Hydrocarbon Receptor by the Environmental Contaminant Benzo[a]pyrene and Structurally Related Compounds.
J.Mol.Biol., 436, 2024
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4AH7
 | | Structure of Wild Type Stapylococcus aureus N-acetylneuraminic acid lyase in complex with pyruvate | | Descriptor: | N-ACETYLNEURAMINATE LYASE | | Authors: | Timms, N, Poyakova, A, Windle, C.L, Trinh, C.H, Nelson, A, Pearson, A.R, Berry, A. | | Deposit date: | 2012-02-03 | | Release date: | 2013-01-23 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Insights Into the Recovery of Aldolase Activity in N-Acetylneuraminic Acid Lyase by Replacement of the Catalytically Active Lysine with Gamma-Thialysine by Using a Chemical Mutagenesis Strategy.
Chembiochem, 14, 2013
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5VVM
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3DB3
 | | Crystal structure of the tandem tudor domains of the E3 ubiquitin-protein ligase UHRF1 in complex with trimethylated histone H3-K9 peptide | | Descriptor: | E3 ubiquitin-protein ligase UHRF1, Trimethylated histone H3-K9 peptide | | Authors: | Walker, J.R, Avvakumov, G.V, Xue, S, Dong, A, Li, Y, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-05-30 | | Release date: | 2008-09-16 | | Last modified: | 2012-04-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Recognition of multivalent histone states associated with heterochromatin by UHRF1 protein.
J.Biol.Chem., 286, 2011
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8QG0
 | | Archaeoglobus fulgidus AfAgo complex with AfAgo-N protein (fAfAgo) bound with 17 nt RNA guide and 17 nt DNA target | | Descriptor: | AfAgo-N protein, DNA target 17 nt, Piwi protein, ... | | Authors: | Manakova, E.N, Zaremba, M, Pocevicuite, R, Golovinas, E, Zagorskaite, E, Silanskas, A. | | Deposit date: | 2023-09-05 | | Release date: | 2024-01-24 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.43 Å) | | Cite: | The missing part: the Archaeoglobus fulgidus Argonaute forms a functional heterodimer with an N-L1-L2 domain protein.
Nucleic Acids Res., 52, 2024
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2P3D
 | | Crystal Structure of the multi-drug resistant mutant subtype F HIV protease complexed with TL-3 inhibitor | | Descriptor: | Pol protein, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | | Authors: | Sanches, M, Krauchenco, S, Martins, N.H, Gustchina, A, Wlodawer, A, Polikarpov, I. | | Deposit date: | 2007-03-08 | | Release date: | 2007-04-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Characterization of B and non-B Subtypes of HIV-Protease: Insights into the Natural Susceptibility to Drug Resistance Development.
J.Mol.Biol., 369, 2007
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8R7M
 | | CTX-M14 in complex with boric acid and 1,2-diol boric ester | | Descriptor: | BORIC ACID, Beta-lactamase, GLYCEROL, ... | | Authors: | Werner, N, Prester, A, Hinrichs, W, Perbandt, M, Betzel, C. | | Deposit date: | 2023-11-26 | | Release date: | 2024-01-17 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Time-resolved crystallography of boric acid binding to the active site serine of the beta-lactamase CTX-M-14 and subsequent 1,2-diol esterification.
Commun Chem, 7, 2024
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2P3A
 | | Crystal Structure of the multi-drug resistant mutant subtype B HIV protease complexed with TL-3 inhibitor | | Descriptor: | benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, protease | | Authors: | Sanches, M, Krauchenco, S, Martins, N.H, Gustchina, A, Wlodawer, A, Polikarpov, I. | | Deposit date: | 2007-03-08 | | Release date: | 2007-04-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Characterization of B and non-B Subtypes of HIV-Protease: Insights into the Natural Susceptibility to Drug Resistance Development.
J.Mol.Biol., 369, 2007
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4GN8
 | | mouse SMP30/GNL-1,5-AG complex | | Descriptor: | 1,5-anhydro-D-glucitol, CALCIUM ION, Regucalcin, ... | | Authors: | Aizawa, S, Senda, M, Harada, A, Maruyama, N, Ishida, T, Aigaki, T, Ishigami, A, Senda, T. | | Deposit date: | 2012-08-17 | | Release date: | 2013-04-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis of the gamma-lactone-ring formation in ascorbic acid biosynthesis by the senescence marker protein-30/gluconolactonase
Plos One, 8, 2013
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