4QPV
 
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8D4Z
 | | Crystal structure of USP7 in complex with allosteric inhibitor FX1-3763 | | Descriptor: | 1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Bell, J.A. | | Deposit date: | 2022-06-03 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Novel USP7 inhibitors demonstrate potent anti-cancer activity in models of AML, synergy with BCL2 inhibition, and a differentiated mechanism of action
To Be Published
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9G1N
 | | Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry E04 | | Descriptor: | 1,2-ETHANEDIOL, 3-phenyl-1,2-oxazol-5-amine, Fosfomycin resistance protein, ... | | Authors: | Guenther, S, Galchenkova, M, Fischer, P, Reinke, P.Y.A, Falke, S, Thekku Veedu, S, Rodrigues, A.C, Senst, J, Meents, A. | | Deposit date: | 2024-07-10 | | Release date: | 2025-07-23 | | Last modified: | 2025-10-22 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Room-temperature X-ray fragment screening with serial crystallography.
Nat Commun, 16, 2025
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9G1L
 | | Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry A12 | | Descriptor: | 1,2-ETHANEDIOL, 3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one, Fosfomycin resistance protein, ... | | Authors: | Guenther, S, Galchenkova, M, Fischer, P, Reinke, P.Y.A, Falke, S, Thekku Veedu, S, Rodrigues, A.C, Senst, J, Meents, A. | | Deposit date: | 2024-07-10 | | Release date: | 2025-07-23 | | Last modified: | 2025-10-22 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Room-temperature X-ray fragment screening with serial crystallography.
Nat Commun, 16, 2025
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5KE7
 | | mouse Klf4 ZnF1-3 and TpG/MpA sequence DNA complex structure | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*TP*GP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*(5CM)P*AP*CP*CP*TP*C)-3'), ... | | Authors: | Hashimoto, H, Cheng, X. | | Deposit date: | 2016-06-09 | | Release date: | 2016-09-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Distinctive Klf4 mutants determine preference for DNA methylation status.
Nucleic Acids Res., 44, 2016
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9G1P
 | | Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry E12 | | Descriptor: | 1,2-ETHANEDIOL, 6-azanyl-3-methyl-1,3-benzoxazol-2-one, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Galchenkova, M, Fischer, P, Reinke, P.Y.A, Falke, S, Thekku Veedu, S, Rodrigues, A.C, Senst, J, Meents, A. | | Deposit date: | 2024-07-10 | | Release date: | 2025-07-23 | | Last modified: | 2025-10-22 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Room-temperature X-ray fragment screening with serial crystallography.
Nat Commun, 16, 2025
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4AWD
 | | Crystal structure of the beta-porphyranase BpGH16B (BACPLE_01689) from the human gut bacterium Bacteroides plebeius | | Descriptor: | BETA-PORPHYRANASE, CALCIUM ION, GLYCEROL | | Authors: | Hehemann, J.H, Kelly, A.G, Pudlo, N.A, Martens, E.C, Boraston, A.B. | | Deposit date: | 2012-06-01 | | Release date: | 2012-07-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Bacteria of the human gut microbiome catabolize red seaweed glycans with carbohydrate-active enzyme updates from extrinsic microbes.
Proc. Natl. Acad. Sci. U.S.A., 109, 2012
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9JND
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8ZD8
 | | NMR structure of the (CGG-dsDNA:ND=) 1:1 complex | | Descriptor: | DNA (5'-D(*CP*AP*TP*TP*CP*GP*GP*TP*TP*AP*G)-3'), DNA (5'-D(*CP*TP*AP*AP*CP*GP*GP*AP*AP*TP*G)-3'), ~{N}-(7-methyl-1,8-naphthyridin-2-yl)-3-[[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]-3-oxidanylidene-propyl]amino]propanamide | | Authors: | Sakurabayashi, S, Furuita, K, Yamada, T, Nomura, M, Nakatani, K, Kojima, C. | | Deposit date: | 2024-05-01 | | Release date: | 2025-04-30 | | Last modified: | 2025-11-12 | | Method: | SOLUTION NMR | | Cite: | NMR-Based Rational Drug Design of G:G Mismatch DNA Binding Ligand Trapping Transient Complex via Disruption of a Key Allosteric Interaction.
J.Am.Chem.Soc., 147, 2025
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9G1B
 | | Fragment screening of FosAKP, room-temperature structure in complex with fragment F2X-entry A09 | | Descriptor: | 1,2-ETHANEDIOL, 2-sulfanylpyridine-3-carboximidamide, Fosfomycin resistance protein, ... | | Authors: | Guenther, S, Galchenkova, M, Fischer, P, Reinke, P.Y.A, Falke, S, Thekku Veedu, S, Rodrigues, A.C, Senst, J, Meents, A. | | Deposit date: | 2024-07-10 | | Release date: | 2025-07-23 | | Last modified: | 2025-10-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Room-temperature X-ray fragment screening with serial crystallography.
Nat Commun, 16, 2025
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5JYS
 | | Pry1 CAP domain | | Descriptor: | MAGNESIUM ION, Protein PRY1 | | Authors: | Asojo, O.A. | | Deposit date: | 2016-05-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Structural and functional characterization of the CAP domain of pathogen-related yeast 1 (Pry1) protein.
Sci Rep, 6, 2016
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9JNC
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6EC3
 | | Crystal Structure of EvdMO1 | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Methyltransferase domain-containing protein, NICKEL (II) ION | | Authors: | McCulloch, K.M, Iverson, T.M, Starbird, C.A, Perry, N.A, Chen, Q, Berndt, S, Yamakawa, I, Loukachevitch, L.V. | | Deposit date: | 2018-08-07 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | The Structure of the Bifunctional Everninomicin Biosynthetic Enzyme EvdMO1 Suggests Independent Activity of the Fused Methyltransferase-Oxidase Domains.
Biochemistry, 57, 2018
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9G1M
 | | Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry B02 | | Descriptor: | 1,2,3,4-tetrahydroisoquinoline, 1,2-ETHANEDIOL, Fosfomycin resistance protein, ... | | Authors: | Guenther, S, Galchenkova, M, Fischer, P, Reinke, P.Y.A, Falke, S, Thekku Veedu, S, Rodrigues, A.C, Senst, J, Meents, A. | | Deposit date: | 2024-07-10 | | Release date: | 2025-07-23 | | Last modified: | 2025-10-22 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Room-temperature X-ray fragment screening with serial crystallography.
Nat Commun, 16, 2025
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9G1O
 | | Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry E07 | | Descriptor: | 1,2-ETHANEDIOL, 6-azanyl-3-methyl-1,3-benzoxazol-2-one, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Galchenkova, M, Fischer, P, Reinke, P.Y.A, Falke, S, Thekku Veedu, S, Rodrigues, A.C, Senst, J, Meents, A. | | Deposit date: | 2024-07-10 | | Release date: | 2025-07-23 | | Last modified: | 2025-10-22 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Room-temperature X-ray fragment screening with serial crystallography.
Nat Commun, 16, 2025
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6GFY
 | | pVHL:EloB:EloC in complex with modified VH032 containing (3R,4S)-3-fluoro-4-hydroxyproline (ligand 14a) | | Descriptor: | (2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Testa, A, Ciulli, A. | | Deposit date: | 2018-05-02 | | Release date: | 2018-07-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 3-Fluoro-4-hydroxyprolines: Synthesis, Conformational Analysis, and Stereoselective Recognition by the VHL E3 Ubiquitin Ligase for Targeted Protein Degradation.
J. Am. Chem. Soc., 140, 2018
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9G1E
 | | Fragment screening of FosAKP, room-temperature structure in complex with fragment F2X-entry E07 | | Descriptor: | 1-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine, Fosfomycin resistance protein, MANGANESE (II) ION | | Authors: | Guenther, S, Galchenkova, M, Fischer, P, Reinke, P.Y.A, Falke, S, Thekku Veedu, S, Rodrigues, A.C, Senst, J, Meents, A. | | Deposit date: | 2024-07-10 | | Release date: | 2025-07-23 | | Last modified: | 2025-10-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Room-temperature X-ray fragment screening with serial crystallography.
Nat Commun, 16, 2025
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9D6I
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-4317 | | Descriptor: | (3R)-3-hydroxy-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2024-08-15 | | Release date: | 2025-05-21 | | Last modified: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
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8OHL
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry H09 | | Descriptor: | (2~{R})-2-fluoranyl-2-(4-fluoranyl-1,2,4$l^{4}-triazacyclopenta-2,4-dien-1-yl)-1-phenyl-ethanone, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-21 | | Release date: | 2024-04-03 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis.
Acta Crystallogr.,Sect.F, 80, 2024
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9G1Q
 | | Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry G08 | | Descriptor: | 1,2-ETHANEDIOL, Fosfomycin resistance protein, MANGANESE (II) ION, ... | | Authors: | Guenther, S, Galchenkova, M, Fischer, P, Reinke, P.Y.A, Falke, S, Thekku Veedu, S, Rodrigues, A.C, Senst, J, Meents, A. | | Deposit date: | 2024-07-10 | | Release date: | 2025-07-23 | | Last modified: | 2025-10-22 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Room-temperature X-ray fragment screening with serial crystallography.
Nat Commun, 16, 2025
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5MFT
 | | The crystal structure of E. coli Aminopeptidase N in complex with 7-amino-1-bromo-4-phenyl-5,7,8,9-tetrahydrobenzocyclohepten-6-one | | Descriptor: | Aminopeptidase N, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Peng, G, Olieric, V, McEwen, A.G, Schmitt, C, Albrecht, S, Cavarelli, J, Tarnus, C. | | Deposit date: | 2016-11-18 | | Release date: | 2017-04-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Insight into the remarkable affinity and selectivity of the aminobenzosuberone scaffold for the M1 aminopeptidases family based on structure analysis.
Proteins, 85, 2017
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8ITU
 | | SARS-CoV-2 Omicron BA.1 Spike glycoprotein in complex with rabbit monoclonal antibody 1H1 IgG. | | Descriptor: | 1H1 heavy chain, 1H1 light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Guo, H, Gao, Y, Lu, Y, Yang, H, Ji, X. | | Deposit date: | 2023-03-23 | | Release date: | 2023-04-12 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.68 Å) | | Cite: | Mechanism of a rabbit monoclonal antibody broadly neutralizing SARS-CoV-2 variants.
Commun Biol, 6, 2023
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7S1G
 | | wild-type Escherichia coli stalled ribosome with antibiotic linezolid | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | Authors: | Young, I.D, Stojkovic, V, Tsai, K, Lee, D.J, Fraser, J.S, Galonic Fujimori, D. | | Deposit date: | 2021-09-02 | | Release date: | 2021-11-17 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (2.48 Å) | | Cite: | Structural basis for context-specific inhibition of translation by oxazolidinone antibiotics.
Nat.Struct.Mol.Biol., 29, 2022
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7YL5
 | | Cell surface protein YwfG protein complexed with mannose | | Descriptor: | CALCIUM ION, GRAM_POS_ANCHORING domain-containing protein, SULFATE ION, ... | | Authors: | Tsuchiya, W, Fujimoto, Z, Suzuki, C. | | Deposit date: | 2022-07-25 | | Release date: | 2023-06-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Cell-surface protein YwfG of Lactococcus lactis binds to alpha-1,2-linked mannose.
Plos One, 18, 2023
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7YL4
 | | Cell surface protein YwfG protein (apo form) | | Descriptor: | CALCIUM ION, GRAM_POS_ANCHORING domain-containing protein, SULFATE ION | | Authors: | Tsuchiya, W, Fujimoto, Z, Suzuki, C. | | Deposit date: | 2022-07-25 | | Release date: | 2023-06-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Cell-surface protein YwfG of Lactococcus lactis binds to alpha-1,2-linked mannose.
Plos One, 18, 2023
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