5KBU
 
 | | Cryo-EM structure of GluA2-2xSTZ complex at 7.8 Angstrom resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor 2,Voltage-dependent calcium channel gamma-2 subunit, {[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl]methyl}phosphonic acid | | Authors: | Twomey, E.C, Yelshanskaya, M.V, Grassucci, R.A, Frank, J, Sobolevsky, A.I. | | Deposit date: | 2016-06-03 | | Release date: | 2016-07-13 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (7.8 Å) | | Cite: | Elucidation of AMPA receptor-stargazin complexes by cryo-electron microscopy.
Science, 353, 2016
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7UF8
 | | Structure of CtdP in complex with penicimutamide E and NADP+ | | Descriptor: | 1,2-ETHANEDIOL, CtdP, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Rivera, S, Liu, Z, Newmister, S.A, Gao, X, Sherman, D.H. | | Deposit date: | 2022-03-22 | | Release date: | 2023-02-22 | | Last modified: | 2023-04-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | An NmrA-like enzyme-catalysed redox-mediated Diels-Alder cycloaddition with anti-selectivity.
Nat.Chem., 15, 2023
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7ZE6
 | | BRD4 in complex with FragLite10 | | Descriptor: | 6-bromo-1,3-dihydro-2H-indol-2-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-03-30 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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3LIM
 | | Crystal structure of the pore forming toxin frac from sea anemone actinia fragacea | | Descriptor: | Fragaceatoxin C, LAURYL DIMETHYLAMINE-N-OXIDE | | Authors: | Mechaly, A.E, Bellomio, A, Morante, K, Gonzalez-Manas, J.M, Guerin, D.M.A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights into the oligomerization and architecture of eukaryotic membrane pore-forming toxins.
Structure, 19, 2011
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7ZEF
 | | BRD4 in complex with FragLite22 | | Descriptor: | (4-bromo-2-methoxyphenyl)methanol, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-03-31 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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5KEP
 | | High resolution cryo-EM maps of Human Papillomavirus 16 reveal L2 location and heparin-induced conformational changes | | Descriptor: | Major capsid protein L1 | | Authors: | Guan, J, Bywaters, S.M, Brendle, S.A, Ashley, R.E, Makhov, A.M, Conway, J.F, Christensen, N.D, Hafenstein, S. | | Deposit date: | 2016-06-10 | | Release date: | 2017-01-25 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Cryoelectron Microscopy Maps of Human Papillomavirus 16 Reveal L2 Densities and Heparin Binding Site.
Structure, 25, 2017
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1MX7
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5K5X
 | | Crystal structure of human PDGFRA | | Descriptor: | Platelet-derived growth factor receptor alpha, SULFATE ION | | Authors: | Yan, X.E, Liang, L, Yun, C.H. | | Deposit date: | 2016-05-24 | | Release date: | 2016-08-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.168 Å) | | Cite: | Structural and biochemical studies of the PDGFRA kinase domain
Biochem.Biophys.Res.Commun., 477, 2016
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5DI7
 | | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with an methyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol | | Descriptor: | (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | | Deposit date: | 2015-08-31 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.241 Å) | | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor.
Mol.Syst.Biol., 12, 2016
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1MY2
 | | crystal titration experiment (AMPA complex control) | | Descriptor: | (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID, GLUTAMATE RECEPTOR 2, ZINC ION | | Authors: | Jin, R, Gouaux, E. | | Deposit date: | 2002-10-03 | | Release date: | 2003-06-10 | | Last modified: | 2017-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Probing the function, conformational plasticity, and dimer-dimer contacts of the GluR2 ligand-binding core: studies of 5-substituted willardiines and GluR2 S1S2 in the crystal.
Biochemistry, 42, 2003
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5JRN
 | | Crystal Structure of a Xylanase in Complex with a Monosaccharide at 2.84 Angstroem resolution | | Descriptor: | Endo-1,4-beta-xylanase, GLYCEROL, methyl beta-D-xylopyranoside | | Authors: | Gomez, S, Payne, A.M, Savko, M, Fox, G.C, Shepard, W.E, Fernandez, F.J, Vega, M.C. | | Deposit date: | 2016-05-06 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.841 Å) | | Cite: | Crystal Structure of a Xylanase in Complex with a Monosaccharide at 2.84 Angstroem resolution
To Be Published
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3DER
 | | Crystal structure of dipeptide epimerase from Thermotoga maritima complexed with L-Ala-L-Lys dipeptide | | Descriptor: | ALANINE, LYSINE, MAGNESIUM ION, ... | | Authors: | Fedorov, A.A, Fedorov, E.V, Imker, H.J, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2008-06-10 | | Release date: | 2008-11-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a dipeptide epimerase enzymatic function guided by homology modeling and virtual screening.
Structure, 16, 2008
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1MXY
 | | crystal titration experiments (AMPA co-crystals soaked in 10 uM BrW) | | Descriptor: | GLUTAMATE RECEPTOR 2, ZINC ION | | Authors: | Jin, R, Gouaux, E. | | Deposit date: | 2002-10-03 | | Release date: | 2003-06-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Probing the function, conformational plasticity, and dimer-dimer contacts of the GluR2 ligand-binding core: studies of 5-substituted willardiines and GluR2 S1S2 in the crystal.
Biochemistry, 42, 2003
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7ZA8
 | | BRD4 in complex with FragLite6 | | Descriptor: | 4-bromanyl-1~{H}-pyridin-2-one, Isoform C of Bromodomain-containing protein 4 | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-03-22 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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5DIG
 | | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoromethyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol | | Descriptor: | (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | | Deposit date: | 2015-09-01 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor.
Mol.Syst.Biol., 12, 2016
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5JU9
 | | Structure of a beta-1,4-mannanase, SsGH134, in complex with Man3. | | Descriptor: | CHLORIDE ION, beta-1,4-mannanase, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-alpha-D-mannopyranose | | Authors: | Jin, Y, Petricevic, M, Goddard-Borger, E.D, Williams, S.J, Davies, G.J. | | Deposit date: | 2016-05-10 | | Release date: | 2016-11-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | A beta-Mannanase with a Lysozyme-like Fold and a Novel Molecular Catalytic Mechanism.
ACS Cent Sci, 2, 2016
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5RE7
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z30932204 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(4-sulfamoylphenyl)methyl]acetamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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4AYD
 | | Structure of a complex between CCPs 6 and 7 of Human Complement Factor H and Neisseria meningitidis FHbp Variant 1 R106A mutant | | Descriptor: | 1,2-ETHANEDIOL, COMPLEMENT FACTOR H, FACTOR H BINDING PROTEIN | | Authors: | Johnson, S, Tan, L, van der Veen, S, Caesar, J, Goicoechea De Jorge, E, Everett, R.J, Bai, X, Exley, R.M, Ward, P.N, Ruivo, N, Trivedi, K, Cumber, E, Jones, R, Newham, L, Staunton, D, Borrow, R, Pickering, M, Lea, S.M, Tang, C.M. | | Deposit date: | 2012-06-20 | | Release date: | 2012-11-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and Evaluation of Meningococcal Vaccines Through Structure-Based Modification of Host and Pathogen Molecules
Plos Pathog., 8, 2012
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5REO
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102578 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RF4
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741982125 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, pyridin-2-ol | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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2L2R
 | | Helical hairpin structure of a novel antimicrobial peptide EcAMP1 from seeds of barnyard grass (Echinochloa crus-galli) | | Descriptor: | Antimicrobial peptide EcAMP1 | | Authors: | Nolde, S.B, Barinov, N.A, Balashova, T.A, Arseniev, A.S, Vassilevski, A.A, Rogozhin, E.A, Egorov, T.A, Grishin, E.V. | | Deposit date: | 2010-08-26 | | Release date: | 2011-05-11 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Disulfide-stabilized Helical Hairpin Structure and Activity of a Novel Antifungal Peptide EcAMP1 from Seeds of Barnyard Grass (Echinochloa crus-galli).
J.Biol.Chem., 286, 2011
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5RFH
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102277 | | Descriptor: | 1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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1CIO
 | | RECOMBINANT SPERM WHALE MYOGLOBIN I99V MUTANT (MET) | | Descriptor: | PROTEIN (MYOGLOBIN), PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Liong, E.C, Phillips Jr, G.N. | | Deposit date: | 1999-04-01 | | Release date: | 1999-04-09 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Waterproofing the heme pocket. Role of proximal amino acid side chains in preventing hemin loss from myoglobin.
J.Biol.Chem., 276, 2001
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5RFY
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102974 | | Descriptor: | 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5REI
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434856 | | Descriptor: | 3C-like proteinase, 4-[(3-chlorophenyl)methyl]morpholine, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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