6G4T
 
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6MHL
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7T4S
 | | CryoEM structure of the HCMV Pentamer gH/gL/UL128/UL130/UL131A in complex with NRP2 and neutralizing fabs 8I21 and 13H11 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Envelope glycoprotein H, ... | | Authors: | Kschonsak, M, Johnson, M.C, Schelling, R, Green, E.M, Rouge, L, Ho, H, Patel, N, Kilic, C, Kraft, E, Arthur, C.P, Rohou, A.L, Comps-Agrar, L, Martinez-Martin, N, Perez, L, Payandeh, J, Ciferri, C. | | Deposit date: | 2021-12-10 | | Release date: | 2022-03-23 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis for HCMV Pentamer receptor recognition and antibody neutralization.
Sci Adv, 8, 2022
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6W00
 | | Crystal structure of Fab239 in complex with NPNA2 peptide from circumsporozoite protein | | Descriptor: | Fab239 heavy chain, Fab239 light chain, Immunoglobulin G-binding protein G, ... | | Authors: | Pholcharee, T, Oyen, D, Wilson, I.A. | | Deposit date: | 2020-02-28 | | Release date: | 2020-07-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.853 Å) | | Cite: | Structural and biophysical correlation of anti-NANP antibodies with in vivo protection against P. falciparum.
Nat Commun, 12, 2021
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6PNU
 | | Crystal structure of native DauA | | Descriptor: | 1,2-ETHANEDIOL, Aldehyde dehydrogenase | | Authors: | Pluvinage, B, Boraston, A.B. | | Deposit date: | 2019-07-03 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insights into the kappa / iota-carrageenan metabolism pathway of some marinePseudoalteromonasspecies.
Commun Biol, 2, 2019
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6STU
 | | Adenovirus 30 Fiber Knob protein | | Descriptor: | 1,2-ETHANEDIOL, Fiber, GLUTAMIC ACID | | Authors: | Baker, A.T, Mundy, R.M, Rizkallah, P.J, Parker, A.L. | | Deposit date: | 2019-09-11 | | Release date: | 2020-09-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Broad sialic acid usage amongst species D human adenovirus
npj Viruses, 1, 2023
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5FUP
 | | Crystal structure of human JARID1B in complex with 2-oxoglutarate. | | Descriptor: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Nowak, R, Srikannathasan, V, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Talon, R, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2016-01-28 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
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6SP1
 | | KEAP1 IN COMPLEX WITH COMPOUND 6 | | Descriptor: | (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | | Authors: | Ontoria, J.M, Biancofiore, I, Fezzardi, P, Torrente de Haro, E, Colarusso, S, Bianchi, E, Andreini, M, Patsilinakos, A, Summa, V, Pacifici, R, Munoz-Sanjuan, I, Park, L, Bresciani, A, Dominguez, C, Toledo-Sherman, L, Harper, S. | | Deposit date: | 2019-08-30 | | Release date: | 2020-06-03 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction.
Acs Med.Chem.Lett., 11, 2020
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5M7J
 | | Blastochloris viridis photosynthetic reaction center structure using best crystal approach | | Descriptor: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ... | | Authors: | Sharma, A.S, Johansson, L, Dunevall, E, Wahlgren, W.Y, Neutze, R, Katona, G. | | Deposit date: | 2016-10-28 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Asymmetry in serial femtosecond crystallography data.
Acta Crystallogr A Found Adv, 73, 2017
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6PQI
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5K9R
 | | PDE10a with imidazopyrazine inhibitor | | Descriptor: | 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Gibbs, A.G, Schubert, C. | | Deposit date: | 2016-06-01 | | Release date: | 2016-08-24 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of novel potent imidazo[1,2-b]pyridazine PDE10a inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5JOQ
 | | Crystal Structure of an ABC Transporter Substrate-Binding Protein from Listeria monocytogenes EGD-e | | Descriptor: | CHLORIDE ION, CITRIC ACID, Lmo2184 protein | | Authors: | Brunzelle, J.S, Wawrzak, Z, Kudritska, M, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-05-02 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Crystal Structure of an ABC Transporter Substrate-Binding Protein from Listeria monocytogenes EGD-e
To Be Published
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6W75
 | | 1.95 Angstrom Resolution Crystal Structure of NSP10 - NSP16 Complex from SARS-CoV-2 | | Descriptor: | 2'-O-methyltransferase, FORMIC ACID, Non-structural protein 10, ... | | Authors: | Minasov, G, Shuvalova, L, Rosas-Lemus, M, Kiryukhina, O, Wiersum, G, Godzik, A, Jaroszewski, L, Stogios, P.J, Skarina, T, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-03-18 | | Release date: | 2020-03-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | High-resolution structures of the SARS-CoV-2 2'- O -methyltransferase reveal strategies for structure-based inhibitor design.
Sci.Signal., 13, 2020
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5JQC
 | | Crystal structure putative autolysin from Listeria monocytogenes | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Lmo1076 protein, ... | | Authors: | Chang, C, Zhou, M, Shatsman, S, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-05-04 | | Release date: | 2016-05-18 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.149 Å) | | Cite: | Crystal structure putative autolysin from Listeria monocytogenes
To Be Published
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5MKU
 | | Crystal structure of the Retinoid X Receptor alpha in complex with synthetic honokiol derivative 4 and a fragment of the TIF2 co-activator. | | Descriptor: | (~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid, HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Retinoic acid receptor RXR-alpha | | Authors: | Andrei, S.A, Brunsveld, L, Scheepstra, M, Ottmann, C. | | Deposit date: | 2016-12-05 | | Release date: | 2017-11-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Ligand Dependent Switch from RXR Homo- to RXR-NURR1 Heterodimerization.
ACS Chem Neurosci, 8, 2017
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6SSC
 | | N-acetylmuramoyl-L-alanine amidase LysC from Clostridium intestinale URNW | | Descriptor: | GLYCEROL, N-acetylmuramoyl-L-alanine amidase, PHOSPHATE ION, ... | | Authors: | Hakansson, M, Al-Karadaghi, S, Kovacic, R, Plotka, M, Kaczorowska, A.K, Kaczorowski, T. | | Deposit date: | 2019-09-06 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Molecular Characterization of a Novel Lytic Enzyme LysC from Clostridium intestinale URNW and Its Antibacterial Activity Mediated by Positively Charged N -Terminal Extension.
Int J Mol Sci, 21, 2020
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6FZA
 | | Crystal Structure of lipase from Geobacillus stearothermophilus T6 methanol stable variant A187F | | Descriptor: | CALCIUM ION, Lipase, ZINC ION | | Authors: | Gihaz, S, Kanteev, M, Pazy, Y, Fishman, A. | | Deposit date: | 2018-03-14 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Filling the Void: Introducing Aromatic Interactions into Solvent Tunnels To Enhance Lipase Stability in Methanol.
Appl.Environ.Microbiol., 84, 2018
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6GBW
 | | Thrombin in complex with MI2100 ((S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-((benzylsulfonyl)-L-arginyl)pyrrolidine-2-carboxamide) | | Descriptor: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2018-04-16 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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6SST
 | | cryo-em structure of alpha-synuclein fibril polymorph 2B | | Descriptor: | Alpha-synuclein | | Authors: | Guerrero-Ferreira, R, Taylor, N.M.I, Arteni, A.A, Melki, R, Meier, B.H, Bockmann, A, Bousset, L, Stahlberg, H. | | Deposit date: | 2019-09-09 | | Release date: | 2019-12-18 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Two new polymorphic structures of human full-length alpha-synuclein fibrils solved by cryo-electron microscopy.
Elife, 8, 2019
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6BSN
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6ST2
 | | Selective Affimers Recognize BCL-2 Family Proteins Through Non-Canonical Structural Motifs | | Descriptor: | Affimer AF6, Bcl-2-like protein 1, SULFATE ION | | Authors: | Hobor, F, Miles, J.A, Trinh, C.H, Taylor, J, Tiede, C, Rowell, P.R, Jackson, B, Nadat, F, Kyle, H.F, Wicky, B.I.M, Clarke, J, Tomlinson, D.C, Wilson, A.J, Edwards, T.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Selective Affimers Recognise the BCL-2 Family Proteins BCL-x L and MCL-1 through Noncanonical Structural Motifs*.
Chembiochem, 22, 2021
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6PEY
 | | MTHFR with mutation Asp120Ala | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Methylenetetrahydrofolate reductase | | Authors: | Gallagher, E.L, Gurney, L.A, Frasco, F.G, Trimmer, E, Bolen, R.L, Collins, K, Garland, E, Halloran, J, Handley-Pendelton, J, Hernandez, V, Leffler, S, Perez, A, Soares, A, Stojanoff, V, Williams, D. | | Deposit date: | 2019-06-21 | | Release date: | 2019-09-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Examination of Asp120Ala a Chemically Important Novel Mutation in the Enzyme Mthylenetetrahydrofolate Reductase
To be published
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3BZU
 | | Crystal structure of human 11-beta-hydroxysteroid dehydrogenase(HSD1) in complex with NADP and thiazolone inhibitor | | Descriptor: | (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Min, X, Sudom, A, Xu, H, Wang, Z, Walker, N.P. | | Deposit date: | 2008-01-18 | | Release date: | 2008-06-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural characterization and pharmacodynamic effects of an orally active 11beta-hydroxysteroid dehydrogenase type 1 inhibitor.
Chem.Biol.Drug Des., 71, 2008
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5MNB
 | | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 295 K) | | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.939 Å) | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5FUT
 | | Human choline kinase a1 in complex with compound 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin- 1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium (compound BR25) | | Descriptor: | 1,2-ETHANEDIOL, 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium, CHOLINE KINASE ALPHA | | Authors: | Serran-Aguilera, L, Denton, H, Rubio-Ruiz, B, Lopez-Gutierrez, B, Entrena, A, Izquierdo, L, Smith, T.K, Conejo-Garcia, A, Hurtado-Guerrero, R. | | Deposit date: | 2016-01-29 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Plasmodium Falciparum Choline Kinase Inhibition Leads to a Major Decrease in Phosphatidylethanolamine Causing Parasite Death.
Sci.Rep., 6, 2016
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