6XB7
 
 | | IRES-targeting Small Molecule Inhibits Enterovirus 71 Replication via Allosteric Stabilization of a Ternary Complex | | Descriptor: | 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide, RNA (41-MER) | | Authors: | Tolbert, B.S, Davila, J, Sugarman, A.L, Chiu, L.Y. | | Deposit date: | 2020-06-05 | | Release date: | 2020-09-02 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | IRES-targeting small molecule inhibits enterovirus 71 replication via allosteric stabilization of a ternary complex.
Nat Commun, 11, 2020
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6WT7
 | | Structure of a metazoan TIR-STING receptor from C. gigas in complex with 2',3'-cGAMP | | Descriptor: | Metazoan TIR-STING fusion, cGAMP | | Authors: | Morehouse, B.R, Govande, A.A, Millman, A, Keszei, A.F.A, Lowey, B, Ofir, G, Shao, S, Sorek, R, Kranzusch, P.J. | | Deposit date: | 2020-05-01 | | Release date: | 2020-09-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | STING cyclic dinucleotide sensing originated in bacteria.
Nature, 586, 2020
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6WRH
 | | The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant | | Descriptor: | CHLORIDE ION, GLYCEROL, Non-structural protein 3, ... | | Authors: | Osipiuk, J, Tesar, C, Jedrzejczak, R, Endres, M, Welk, L, Babnigg, G, Kim, Y, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors.
Nat Commun, 12, 2021
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7BEU
 | | Human glutathione transferase M1-1 | | Descriptor: | Glutathione S-transferase Mu 1, SODIUM ION | | Authors: | Papageorgiou, A.C, Poudel, N. | | Deposit date: | 2020-12-28 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Ligandability Assessment of Human Glutathione Transferase M1-1 Using Pesticides as Chemical Probes.
Int J Mol Sci, 23, 2022
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6WYD
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-12 (AKA; 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyrid | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ... | | Authors: | Khan, J.A. | | Deposit date: | 2020-05-12 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
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7BB0
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24) | | Descriptor: | (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Oebbeke, M, Mueller, J, Glinca, S, Heine, A, Klebe, G. | | Deposit date: | 2020-12-16 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24)
To Be Published
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7BC1
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8FAJ
 | | OXA-48-NA-1-157 inhibitor complex | | Descriptor: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, CADMIUM ION, ... | | Authors: | Smith, C.A, Stewart, N.K, Toth, M, Vakulenko, S.B. | | Deposit date: | 2022-11-28 | | Release date: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Exhibits Potent Activity against Klebsiella spp. Isolates Producing OXA-48-Type Carbapenemases.
Acs Infect Dis., 9, 2023
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6X1Y
 | | Mre11 dimer in complex with small molecule modulator PFMI | | Descriptor: | (5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Nuclease SbcCD subunit D | | Authors: | Arvai, A.S, Moiani, D, Tainer, J.A. | | Deposit date: | 2020-05-19 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Fragment- and structure-based drug discovery for developing therapeutic agents targeting the DNA Damage Response.
Prog.Biophys.Mol.Biol., 163, 2021
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6WEF
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6WJ5
 | | Structure of human TRPA1 in complex with inhibitor GDC-0334 | | Descriptor: | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide, Transient receptor potential cation channel subfamily A member 1 | | Authors: | Rohou, A, Rouge, L, Arthur, C.P, Volgraf, M, Chen, H. | | Deposit date: | 2020-04-11 | | Release date: | 2021-02-17 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | A TRPA1 inhibitor suppresses neurogenic inflammation and airway contraction for asthma treatment.
J.Exp.Med., 218, 2021
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6WSM
 | | Crystal structure of coiled coil region of human septin 8 | | Descriptor: | SULFATE ION, Septin-8 | | Authors: | Cabrejos, D.A.L, Cavini, I, Sala, F.A, Valadares, N.F, Pereira, H.M, Brandao-Neto, J, Nascimento, A.F.Z, Uson, I, Araujo, A.P.U, Garratt, R.C. | | Deposit date: | 2020-05-01 | | Release date: | 2021-03-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.451 Å) | | Cite: | Orientational Ambiguity in Septin Coiled Coils and its Structural Basis.
J.Mol.Biol., 433, 2021
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6WQU
 | | CSL (RBPJ) bound to Notch3 RAM and DNA | | Descriptor: | DNA (5'-D(*AP*AP*TP*CP*TP*TP*TP*CP*CP*CP*AP*CP*GP*GP*T)-3'), DNA (5'-D(*TP*TP*AP*CP*CP*GP*TP*GP*GP*GP*AP*AP*AP*GP*A)-3'), Neurogenic locus notch homolog protein 3, ... | | Authors: | Kovall, R.A, Gagliani, E, Hall, D. | | Deposit date: | 2020-04-29 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | PIM-induced phosphorylation of Notch3 promotes breast cancer tumorigenicity in a CSL-independent fashion.
J.Biol.Chem., 296, 2021
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6WNM
 | | The structure of Pf4r from a superinfective isolate of the filamentous phage Pf4 of Pseudomonas aeruginosa PA01 | | Descriptor: | Pf4r, [(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury | | Authors: | Michie, K.A, Norrian, P, Duggin, I.G, McDougald, D, Rice, S.A. | | Deposit date: | 2020-04-22 | | Release date: | 2021-04-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | The Repressor C Protein, Pf4r, Controls Superinfection of Pseudomonas aeruginosa PAO1 by the Pf4 Filamentous Phage and Regulates Host Gene Expression.
Viruses, 13, 2021
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6WHN
 | | Histone deacetylases complex with peptide macrocycles | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ... | | Authors: | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | | Deposit date: | 2020-04-08 | | Release date: | 2021-04-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun, 12, 2021
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5NDW
 | | Crystal structure of aminoglycoside TC007 bound to the yeast 80S ribosome | | Descriptor: | 18S ribosomal RNA, 25S ribosomal RNA, 40S ribosomal protein S0-A, ... | | Authors: | Prokhorova, I, Djumagulov, M, Urzhumtsev, A, Yusupov, M, Yusupova, G. | | Deposit date: | 2017-03-09 | | Release date: | 2017-12-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Aminoglycoside interactions and impacts on the eukaryotic ribosome.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6Y1N
 | | Crystal structure of the phosphonate-modified A.5 antibody FAB fragment | | Descriptor: | 8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONATE, FAB A.5 Heavy chain, FAB A.5 Light Chain | | Authors: | Chatziefthimiou, S, Mokrushina, Y, Smirnov, I, Gabibov, A, Wilmanns, M. | | Deposit date: | 2020-02-12 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4UE4
 | | Structural basis for targeting and elongation arrest of Bacillus signal recognition particle | | Descriptor: | 6S RNA, FTSQ SIGNAL SEQUENCE, SIGNAL RECOGNITION PARTICLE PROTEIN | | Authors: | Beckert, B, Kedrov, A, Sohmen, D, Kempf, G, Wild, K, Sinning, I, Stahlberg, H, Wilson, D.N, Beckmann, R. | | Deposit date: | 2014-12-15 | | Release date: | 2015-09-09 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (7 Å) | | Cite: | Translational Arrest by a Prokaryotic Signal Recognition Particle is Mediated by RNA Interactions.
Nat.Struct.Mol.Biol., 22, 2015
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6WPN
 | | Crystal structure of a putative oligosaccharide periplasmic-binding protein from Synechococcus sp. MITs9220 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Substrate-binding protein | | Authors: | Ford, B.A, Michie, K.A, Paulsen, I.T, Mabbutt, B.C, Shah, B.S. | | Deposit date: | 2020-04-27 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Novel functional insights into a modified sugar-binding protein from Synechococcus MITS9220.
Sci Rep, 12, 2022
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6QYB
 | | Streptomyces lividans Ccsp mutant - H111A | | Descriptor: | COPPER (I) ION, cytosolic copper storage protein | | Authors: | Straw, M.L, Hough, M.A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | A Histidine Residue and a Tetranuclear Cuprous-thiolate Cluster Dominate the Copper Loading Landscape of a Copper Storage Protein from Streptomyces lividans.
Chemistry, 25, 2019
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6WPX
 | | Crystal structure of Bacillus licheniformis lipase BlEst2 in propetide form | | Descriptor: | BlEst2, IODIDE ION | | Authors: | Nakamura, A.M, Godoy, A.S, Kadowaki, M.A.S, Polikarpov, I. | | Deposit date: | 2020-04-28 | | Release date: | 2021-06-09 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of BlEst2 from Bacillus licheniformis in its propeptide and mature forms reveal autoinhibitory effects of the C-terminal domain
Febs J., n/a, 2024
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9ABP
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9AX6
 | | Tricomplex of RMC-6236, KRAS G12D, and CypA | | Descriptor: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-03-05 | | Release date: | 2024-04-17 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Translational and Therapeutic Evaluation of RAS-GTP Inhibition by RMC-6236 in RAS-Driven Cancers.
Cancer Discov, 14, 2024
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4UE5
 | | Structural basis for targeting and elongation arrest of Bacillus signal recognition particle | | Descriptor: | 7S RNA, SIGNAL RECOGNITION PARTICLE 54 KDA PROTEIN, SIGNAL RECOGNITION PARTICLE 9 KDA PROTEIN, ... | | Authors: | Beckert, B, Kedrov, A, Sohmen, D, Kempf, G, Wild, K, Sinning, I, Stahlberg, H, Wilson, D.N, Beckmann, R. | | Deposit date: | 2014-12-15 | | Release date: | 2015-09-09 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (9 Å) | | Cite: | Translational Arrest by a Prokaryotic Signal Recognition Particle is Mediated by RNA Interactions.
Nat.Struct.Mol.Biol., 22, 2015
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5OB3
 | | iSpinach aptamer | | Descriptor: | 4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol, POTASSIUM ION, RNA aptamer (69-MER), ... | | Authors: | Fernandez-Millan, P, Autour, A, Westhof, E, Ryckelynck, M. | | Deposit date: | 2017-06-26 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.004 Å) | | Cite: | Crystal structure and fluorescence properties of the iSpinach aptamer in complex with DFHBI.
RNA, 23, 2017
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