6P7N
| Cryo-EM structure of LbCas12a-crRNA: AcrVA4 (2:2 complex) | Descriptor: | Cas12a, MAGNESIUM ION, anti-CRISPR VA4, ... | Authors: | Knott, G.J, Liu, J.J, Doudna, J.A. | Deposit date: | 2019-06-06 | Release date: | 2019-08-21 | Last modified: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (4.9 Å) | Cite: | Structural basis for AcrVA4 inhibition of specific CRISPR-Cas12a. Elife, 8, 2019
|
|
7ZV7
| |
8TL7
| |
6T98
| Trypanothione Reductase from Leishmania infantum in complex with 9a | Descriptor: | 4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Carriles, A.A, Hermoso, J.A. | Deposit date: | 2019-10-26 | Release date: | 2020-11-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity. Eur.J.Med.Chem., 244, 2022
|
|
5C7U
| 5'-monophosphate wt Guanine Riboswitch bound to hypoxanthine. | Descriptor: | 5'-monophosphate wt guanine riboswitch, COBALT HEXAMMINE(III), HYPOXANTHINE | Authors: | Hernandez, A.R, Shao, Y, Hoshika, S, Yang, Z, Shelke, S.A, Herrou, J, Kim, H.-J, Kim, M.-J, Piccirilli, J.A, Benner, S.A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | A Crystal Structure of a Functional RNA Molecule Containing an Artificial Nucleobase Pair. Angew.Chem.Int.Ed.Engl., 54, 2015
|
|
5C84
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 | Descriptor: | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-25 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
|
|
5MV8
| Structure of human Myosin 7b C-terminal MyTH4-FERM domain in complex with harmonin-a PDZ3 domain | Descriptor: | GLYCEROL, MAGNESIUM ION, Unconventional myosin-VIIb, ... | Authors: | Yu, I, Sourigues, Y, Titus, M.A, Houdusse, A. | Deposit date: | 2017-01-16 | Release date: | 2017-07-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Myosin 7 and its adaptors link cadherins to actin. Nat Commun, 8, 2017
|
|
5MVO
| FoxE P43212 crystal structure of Rhodopseudomonas ferrooxidans SW2 putative iron oxidase | Descriptor: | COPPER (II) ION, FoxE, HEME C, ... | Authors: | Pereira, L, Saraiva, I.H, Oliveira, A.S, Soares, C, Gomes, R.O, Frazao, C. | Deposit date: | 2017-01-17 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.668 Å) | Cite: | Crystallization and preliminary crystallographic studies of FoxE from Rhodobacter ferrooxidans SW2, an Fe(II) oxidoreductase involved in photoferrotrophy. Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun., 68, 2012
|
|
6TH6
| Cryo-EM Structure of T. kodakarensis 70S ribosome | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Matzov, D, Sas-Chen, A, Thomas, J.M, Santangelo, T, Meier, J.L, Schwartz, S, Shalev-Benami, M. | Deposit date: | 2019-11-18 | Release date: | 2020-07-29 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (2.55 Å) | Cite: | Dynamic RNA acetylation revealed by quantitative cross-evolutionary mapping. Nature, 583, 2020
|
|
5UEN
| Crystal structure of the human adenosine A1 receptor A1AR-bRIL in complex with the covalent antagonist DU172 at 3.2A resolution | Descriptor: | 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride, Adenosine receptor A1,Soluble cytochrome b562,Adenosine receptor A1, OLEIC ACID | Authors: | Glukhova, A, Thal, D.M, Nguyen, A.T, Vecchio, E.A, Jorg, M, Scammells, P.J, May, L.T, Sexton, P.M, Christopoulos, A. | Deposit date: | 2017-01-03 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure of the Adenosine A1 Receptor Reveals the Basis for Subtype Selectivity. Cell, 168, 2017
|
|
6YQI
| Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-17 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
|
|
8U0P
| Synaptic complex of human DNA polymerase Lambda DL variant engaged on a noncomplementary DNA double-strand break | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, CHLORIDE ION, DNA (5'-D(*CP*AP*GP*TP*AP*C)-3'), ... | Authors: | Kaminski, A.M, Pedersen, L.C, Bebenek, K, Kunkel, T.A, Chiruvella, K.K, Ramsden, D.A. | Deposit date: | 2023-08-29 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | DNA polymerase lambda Loop1 variant yields unexpected gain-of-function capabilities in nonhomologous end-joining. DNA Repair (Amst), 136, 2024
|
|
6FR0
| Crystal structure of CREBBP bromodomain complexd with PB08 | Descriptor: | CREB-binding protein, ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2018-02-15 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. ACS Med Chem Lett, 9, 2018
|
|
6FRF
| Crystal structure of CREBBP bromodomain complexd with PA10 | Descriptor: | CREB-binding protein, ~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2018-02-15 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. ACS Med Chem Lett, 9, 2018
|
|
8QJS
| VHL/Elongin B/Elongin C complex with compound 155 | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | Deposit date: | 2023-09-13 | Release date: | 2024-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.191 Å) | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models. J.Med.Chem., 67, 2024
|
|
5CKT
| Crystal Structure of KorA, a plasmid-encoded, global transcription regulator | Descriptor: | ACETATE ION, TrfB transcriptional repressor protein | Authors: | White, S.A, Hyde, E.I, Lovering, A.L. | Deposit date: | 2015-07-15 | Release date: | 2016-04-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Flexibility of KorA, a plasmid-encoded, global transcription regulator, in the presence and the absence of its operator. Nucleic Acids Res., 44, 2016
|
|
7ZV8
| Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 58 | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, OCTANOIC ACID (CAPRYLIC ACID), ... | Authors: | Rahimova, R, Di Micco, S, Marquez, J.A. | Deposit date: | 2022-05-13 | Release date: | 2022-12-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.937 Å) | Cite: | Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2. Eur.J.Med.Chem., 244, 2022
|
|
6WG0
| |
8PL7
| Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 8. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-morpholin-4-ylcarbothioylfuran-2-carboxamide | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | Deposit date: | 2023-06-27 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni. Sci Rep, 14, 2024
|
|
7SUB
| 3-oxoacyl-ACP reductase FabG | Descriptor: | 3-oxoacyl-reductase, GLYCEROL | Authors: | Thomas, L.M, Karr, E.A, Dinh, D.M. | Deposit date: | 2021-11-16 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystal structure of a putative 3-hydroxypimelyl-CoA dehydrogenase, Hcd1, from Syntrophus aciditrophicus strain SB at 1.78 A resolution Acta Crystallogr.,Sect.F, 79, 2023
|
|
6TCD
| Crystal structure of Salmo salar RidA-2 | Descriptor: | ACETATE ION, Ribonuclease UK114, SULFATE ION | Authors: | Ricagno, S, Visentin, C, Di Pisa, F, Digiovanni, S, Oberti, L, Degani, G, Popolo, L, Bartorelli, A. | Deposit date: | 2019-11-05 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Two novel fish paralogs provide insights into the Rid family of imine deaminases active in pre-empting enamine/imine metabolic damage. Sci Rep, 10, 2020
|
|
8PLX
| Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 34. | Descriptor: | 4-(4-fluorophenyl)piperazine-1-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | Deposit date: | 2023-06-27 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni. Sci Rep, 14, 2024
|
|
8PLQ
| Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 27. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-(1-ethylbenzimidazol-2-yl)ethanamide | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | Deposit date: | 2023-06-27 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni. Sci Rep, 14, 2024
|
|
5MYK
| |
8PLE
| Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 15. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea, Thioredoxin glutathione reductase | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | Deposit date: | 2023-06-27 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni. Sci Rep, 14, 2024
|
|