6ZCJ
 
 | | 14-3-3sigma in complex with SLP76pS376 phosphopeptide crystal structure | | Descriptor: | 14-3-3 protein sigma, MAGNESIUM ION, SLP76pS376 | | Authors: | Soini, L, Leysen, S, Davis, J, Ottmann, C. | | Deposit date: | 2020-06-11 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | The 14-3-3/SLP76 protein-protein interaction in T-cell receptor signalling: a structural and biophysical characterization.
Febs Lett., 595, 2021
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6Z93
 | | [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, IRON/SULFUR CLUSTER, ... | | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | | Deposit date: | 2020-06-03 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.505 Å) | | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6ZCO
 | | Crystal Structure of C-terminal Dimerization Domain of Nucleocapsid Phosphoprotein from SARS-CoV-2, crystal form II | | Descriptor: | Nucleoprotein | | Authors: | Zinzula, L, Basquin, J, Nagy, I, Bracher, A. | | Deposit date: | 2020-06-11 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.361 Å) | | Cite: | High-resolution structure and biophysical characterization of the nucleocapsid phosphoprotein dimerization domain from the Covid-19 severe acute respiratory syndrome coronavirus 2.
Biochem.Biophys.Res.Commun., 538, 2021
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6ZDM
 | | Crystal structure of human heparanase in complex with a N',6O'-bis-sulfated 4-methylumbelliferyl heparan sulfate disaccharide | | Descriptor: | (2~{S},3~{S},4~{R},5~{R},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wu, L, Davies, G.J. | | Deposit date: | 2020-06-14 | | Release date: | 2020-10-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.714 Å) | | Cite: | Structural insights into heparanase activity using a fluorogenic heparan sulfate disaccharide.
Chem.Commun.(Camb.), 56, 2020
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6Z94
 | | [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz)(S-SAD data) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DUF523 domain-containing protein, ... | | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | | Deposit date: | 2020-06-03 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.759 Å) | | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6ZCM
 | | Crystal structure of YTHDC1 with compound DHU_DC1_180 | | Descriptor: | 6-[[cyclopropyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione, SULFATE ION, YTHDC1 | | Authors: | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | Deposit date: | 2020-06-11 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1.
J Chem Theory Comput, 17, 2021
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6Z97
 | | Structure of the prefusion SARS-CoV-2 spike glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein,Fibritin | | Authors: | Duyvesteyn, H.M.E, Ren, J, Zhao, Y, Zhou, D, Huo, J, Carrique, L, Malinauskas, T, Ruza, R.R, Shah, P.N.M, Fry, E.E, Owens, R, Stuart, D.I. | | Deposit date: | 2020-06-03 | | Release date: | 2020-07-01 | | Last modified: | 2020-09-23 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Neutralization of SARS-CoV-2 by Destruction of the Prefusion Spike.
Cell Host Microbe, 28, 2020
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6Z11
 | | Structure of Mycobacterium smegmatis HelD protein in complex with RNA polymerase core - State III, primary channel dis-engaged and active site interfering | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Kouba, T, Koval, T, Krasny, L, Dohnalek, J. | | Deposit date: | 2020-05-11 | | Release date: | 2020-11-04 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.36 Å) | | Cite: | HelD, a helicase-like protein from gram-positive bacteria
in complex with RNA polymerase
To Be Published
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6Z43
 | | Cryo-EM Structure of SARS-CoV-2 Spike : H11-D4 Nanobody Complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody, ... | | Authors: | Ruza, R.R, Duyvesteyn, H.M.E, Shah, P, Carrique, L, Ren, J, Malinauskas, T, Zhou, D, Stuart, D.I, Naismith, J.H. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural basis for a potent neutralising single-domain antibody that blocks SARS-CoV-2 binding to its receptor ACE2
To Be Published
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2ICP
 | | Crystal structure of the bacterial antitoxin HigA from Escherichia coli at pH 4.0. Northeast Structural Genomics Consortium TARGET ER390. | | Descriptor: | MAGNESIUM ION, antitoxin higa | | Authors: | Arbing, M.A, Abashidze, M, Hurley, J.M, Zhao, L, Janjua, H, Cunningham, K, Ma, L.C, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Inouye, M, Woychik, N.A, Montelione, G.T, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2006-09-13 | | Release date: | 2006-09-26 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structure of the bacterial antitoxin HigA from Escherichia coli.
To be Published
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2IX6
 | | SHORT CHAIN SPECIFIC ACYL-COA OXIDASE FROM ARABIDOPSIS THALIANA, ACX4 | | Descriptor: | ACYL-COENZYME A OXIDASE 4, PEROXISOMAL, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Mackenzie, J, Pedersen, L, Arent, S, Henriksen, A. | | Deposit date: | 2006-07-07 | | Release date: | 2006-08-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.9 Å) | | Cite: | Controlling Electron Transfer in Acyl-Coa Oxidases and Dehydrogenases: A Structural View.
J.Biol.Chem., 281, 2006
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4DX7
 | | Transport of drugs by the multidrug transporter AcrB involves an access and a deep binding pocket that are separated by a switch-loop | | Descriptor: | Acriflavine resistance protein B, DARPIN, DECANE, ... | | Authors: | Eicher, T, Cha, H, Seeger, M.A, Brandstaetter, L, El-Delik, J, Bohnert, J.A, Kern, W.V, Verrey, F, Gruetter, M.G, Diederichs, K, Pos, K.M. | | Deposit date: | 2012-02-27 | | Release date: | 2012-05-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.253 Å) | | Cite: | Transport of drugs by the multidrug transporter AcrB involves an access and a deep binding pocket that are separated by a switch-loop.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4DHS
 | | Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening | | Descriptor: | (2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid, 14-3-3 PROTEIN SIGMA, CHLORIDE ION, ... | | Authors: | Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. | | Deposit date: | 2012-01-30 | | Release date: | 2013-07-31 | | Last modified: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions.
Chem.Commun.(Camb.), 49, 2013
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7TEH
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-05 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7TDU
 | | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2022-01-03 | | Release date: | 2022-03-02 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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6CY7
 | | Human Stimulator of Interferon Genes | | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, GLYCEROL, IMIDAZOLE, ... | | Authors: | Fernandez, D, Li, L, Ergun, S.L. | | Deposit date: | 2018-04-04 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | STING Polymer Structure Reveals Mechanisms for Activation, Hyperactivation, and Inhibition.
Cell, 178, 2019
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5EBE
 | | Structure of human sphingomyelinase phosphodiesterase like 3A (SMPDL3A) with 5' CMP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-O-phosphono-beta-D-ribofuranose, ... | | Authors: | Lim, S.M, Yeung, K, Tresaugues, L, Teo, H.L, Nordlund, P. | | Deposit date: | 2015-10-19 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The structure and catalytic mechanism of human sphingomyelin phosphodiesterase like 3a - an acid sphingomyelinase homologue with a novel nucleotide hydrolase activity.
Febs J., 283, 2016
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5EC9
 | | Retinoic acid receptor alpha in complex with chiral dihydrobenzofuran benzoic acid 9a and a fragment of the coactivator TIF2 | | Descriptor: | 4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP, Retinoic acid receptor RXR-alpha | | Authors: | Leysen, S, Ottmann, C, Schafer, A, Scheepstra, M, Brunsveld, L, Sunden, R, Ma, J.N, Burnstein, E.S, Olsson, R. | | Deposit date: | 2015-10-20 | | Release date: | 2016-03-09 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Chiral Dihydrobenzofuran Acids Show Potent Retinoid X Receptor-Nuclear Receptor Related 1 Protein Dimer Activation.
J.Med.Chem., 59, 2016
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5EH0
 | | 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, N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine | | 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: | 2015-10-27 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.18 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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5EGN
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5EN2
 | | Molecular basis for antibody-mediated neutralization of New World hemorrhagic fever mammarenaviruses | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Mahmutovic, S, Clark, L, Levis, S, Briggiler, A, Enria, D, Harrison, S.C, Abraham, J. | | Deposit date: | 2015-11-09 | | Release date: | 2015-12-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.821 Å) | | Cite: | Molecular Basis for Antibody-Mediated Neutralization of New World Hemorrhagic Fever Mammarenaviruses.
Cell Host Microbe, 18, 2015
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5EOA
 | | Crystal structure of OPTN E50K mutant and TBK1 complex | | Descriptor: | Optineurin, Serine/threonine-protein kinase TBK1 | | Authors: | Li, F, Xie, X, Liu, J, Pan, L. | | Deposit date: | 2015-11-10 | | Release date: | 2016-09-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.503 Å) | | Cite: | Structural insights into the interaction and disease mechanism of neurodegenerative disease-associated optineurin and TBK1 proteins.
Nat Commun, 7, 2016
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5EI2
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-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 (2.67 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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5EQG
 | | Human GLUT1 in complex with inhibitor (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide | | Descriptor: | (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide, Solute carrier family 2, facilitated glucose transporter member 1 | | Authors: | Kapoor, K, Finer-Moore, J, Pedersen, B.P, Caboni, L, Waight, A.B, Hillig, R, Bringmann, P, Heisler, I, Muller, T, Siebeneicher, H, Stroud, R.M. | | Deposit date: | 2015-11-12 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Mechanism of inhibition of human glucose transporter GLUT1 is conserved between cytochalasin B and phenylalanine amides.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5EGG
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