8CEQ
| Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO427 | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase | Authors: | Klima, M, Silhan, J, Boura, E. | Deposit date: | 2023-02-02 | Release date: | 2023-04-05 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 nsp14 methyltransferase. Nat Commun, 14, 2023
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8CEP
| Kasugamycin bound to the 30S body | Descriptor: | (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOXY-ALPHA-D-ARABINO-HEXOPYRANOSIDE, 16S rRNA, 23S rRNA, ... | Authors: | Paternoga, H, Beckert, B, Wilson, D.N. | Deposit date: | 2023-02-02 | Release date: | 2023-07-19 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (2.04 Å) | Cite: | Structural conservation of antibiotic interaction with ribosomes. Nat.Struct.Mol.Biol., 30, 2023
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8CEJ
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8CEF
| Asymmetric Dimerization in a Transcription Factor Superfamily is Promoted by Allosteric Interactions with DNA | Descriptor: | DNA (26-MER), Nuclear receptor DNA binding domain, ZINC ION | Authors: | Patel, A.K.M, Shaik, T.B, McEwen, A.G, Moras, D, Klaholz, B.P, Billas, I.M.L. | Deposit date: | 2023-02-01 | Release date: | 2023-08-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.486 Å) | Cite: | Asymmetric dimerization in a transcription factor superfamily is promoted by allosteric interactions with DNA. Nucleic Acids Res., 51, 2023
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8CE6
| Crystal structure of human Cd11b I domain in P212121 space group | Descriptor: | CHLORIDE ION, GLYCEROL, Integrin alpha-M, ... | Authors: | Koekemoer, L, Williams, E, Ni, X, Gao, Q, Coker, J, MacLean, E.M, Wright, N.D, Marsden, B, Von Delft, F, Schwenzer, A, Midwood, K. | Deposit date: | 2023-02-01 | Release date: | 2023-03-22 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.582 Å) | Cite: | Crystal structure of human Cd11b I domain in P212121 space group To Be Published
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8CE0
| N-terminal domain of human apolipoprotein E | Descriptor: | GLYCEROL, Maltodextrin-binding protein,Apolipoprotein E | Authors: | Marek, M, Nemergut, M. | Deposit date: | 2023-02-01 | Release date: | 2023-07-19 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Domino-like effect of C112R mutation on ApoE4 aggregation and its reduction by Alzheimer's Disease drug candidate. Mol Neurodegener, 18, 2023
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8CDT
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8CDQ
| Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 and Mg.ATP-gamma-S | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine, GLYCEROL, ... | Authors: | Moussaoui, D, Robblee, J.P, Robert-Paganin, J, Auguin, D, Fisher, F, Fagnant, P.M, MacFarlane, J.E, Schaletzky, J, Wehri, E, Mueller-Dieckmann, C, Baum, J, Trybus, K.M, Houdusse, A. | Deposit date: | 2023-01-31 | Release date: | 2023-06-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Mechanism of small molecule inhibition of Plasmodium falciparum myosin A informs antimalarial drug design. Nat Commun, 14, 2023
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8CDP
| Cryo-EM structure of the RESC1-RESC2 complex | Descriptor: | Guide_RNA_associated_protein_-_putative, Mitochondrial guide RNA binding complex subunit 2 | Authors: | Dolce, L.G, Weis, F, Kowalinski, E. | Deposit date: | 2023-01-31 | Release date: | 2023-03-29 | Last modified: | 2023-05-31 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural basis for guide RNA selection by the RESC1-RESC2 complex. Nucleic Acids Res., 51, 2023
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8CDO
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8CDM
| Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine, Myosin A tail domain interacting protein, ... | Authors: | Moussaoui, D, Robblee, J.P, Robert-Paganin, J, Auguin, D, Fisher, F, Fagnant, P.M, MacFarlane, J.E, Mueller-Dieckmann, C, Baum, J, Trybus, K.M, Houdusse, A. | Deposit date: | 2023-01-31 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 To Be Published
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8CDG
| Crystal structure of human IL-17A cytokine in complex with macrocycle | Descriptor: | (9~{S},12~{R},19~{S})-9-[[4-[[(2~{S})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-carboxylic acid, Interleukin-17A | Authors: | Schulze, M.-S. | Deposit date: | 2023-01-30 | Release date: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Modulation of IL-17 backbone dynamics reduces receptor affinity and reveals a new inhibitory mechanism. Chem Sci, 14, 2023
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8CDA
| Crystal structure of MAB_4123 from Mycobacterium abscessus | Descriptor: | GLYCEROL, PHOSPHATE ION, Probable monooxygenase | Authors: | Ung, K.L, Poussineau, C, Couston, J, Alsarraf, H.M.A.B, Blaise, M. | Deposit date: | 2023-01-30 | Release date: | 2023-05-10 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of MAB_4123, a putative flavin-dependent monooxygenase from Mycobacterium abscessus. Acta Crystallogr.,Sect.F, 79, 2023
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8CD9
| Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 6 | Descriptor: | 1,2-ETHANEDIOL, Cathepsin B-like peptidase (C01 family), SODIUM ION, ... | Authors: | Rubesova, P, Brynda, J, Fanfrlik, J, Gerwick, W.H, Mares, M. | Deposit date: | 2023-01-30 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 6 To Be Published
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8CD8
| Ulilysin - C269A with AEBSF complex | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, CALCIUM ION, GLY-SER-SER, ... | Authors: | Rodriguez-Banqueri, A, Eckhard, U, Gomis-Ruth, F.X. | Deposit date: | 2023-01-30 | Release date: | 2023-03-22 | Last modified: | 2023-03-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural insights into latency of the metallopeptidase ulilysin (lysargiNase) and its unexpected inhibition by a sulfonyl-fluoride inhibitor of serine peptidases. Dalton Trans, 52, 2023
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8CCX
| Human SOD1 in complex with S-XL6 cross-linker | Descriptor: | COPPER (II) ION, DIMETHYL SULFOXIDE, SULFATE ION, ... | Authors: | Antonyuk, S.V, Hossain, A, Agar, J.N, Hasnain, S.S. | Deposit date: | 2023-01-27 | Release date: | 2023-12-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.665 Å) | Cite: | Evaluating protein cross-linking as a therapeutic strategy to stabilize SOD1 variants in a mouse model of familial ALS. Plos Biol., 22, 2024
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8CCT
| Crystal structure of the human PXR ligand-binding domain in complex with 2,2'-dichloro bisphenol A | Descriptor: | 2-chloranyl-4-[2-(3-chloranyl-4-oxidanyl-phenyl)propan-2-yl]phenol, Nuclear receptor subfamily 1 group I member 2 | Authors: | Derosa, Q, Grimaldi, M, Carivenc, C, Boulahtouf, A, Bourguet, W, Balaguer, P. | Deposit date: | 2023-01-27 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of the hPXR-LBD in complex with 2,2'-dichloro bisphenol A To Be Published
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8CCR
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8CCQ
| Crystal structure of arsenite oxidase from Pseudorhizobium banfieldiae str. NT-26 (NT-26 Aio) bound to antimony trioxide | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, AroA, ... | Authors: | Engrola, F, Santos-Silva, T, Romao, M.J, Correia, M.A.S. | Deposit date: | 2023-01-27 | Release date: | 2023-07-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Arsenite oxidase in complex with antimonite and arsenite oxyanions: Insights into the catalytic mechanism. J.Biol.Chem., 299, 2023
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8CCM
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8CCL
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8CCK
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8CCJ
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8CCI
| Crystal structure of Mycobacterium smegmatis thioredoxin reductase | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Fuesser, F.T, Koch, O, Kuemmel, D. | Deposit date: | 2023-01-27 | Release date: | 2023-07-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Novel starting points for fragment-based drug design against mycobacterial thioredoxin reductase identified using crystallographic fragment screening. Acta Crystallogr D Struct Biol, 79, 2023
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8CCE
| The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)butanoyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid | Descriptor: | 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)butanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid, GLYCEROL, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Meyners, C, Knaup, F.H, Walz, C.M, Hausch, F. | Deposit date: | 2023-01-27 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51. J.Med.Chem., 66, 2023
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