8HH0
 
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8RF6
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7_AL5 refined against the anomalous diffraction data | | Descriptor: | 6-iodanyl-2,3-dihydro-1,3-benzothiazol-2-amine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RF5
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7 refined against the anomalous diffraction data | | Descriptor: | 6-fluoro-1,3-benzothiazol-2-amine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RF3
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7G3 refined against the anomalous diffraction data | | Descriptor: | 2-(1-benzothiophen-3-yl)ethanoic acid, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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6QG9
 | | Crystal structure of Ideonella sakaiensis MHETase | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Palm, G.J, Reisky, L, Boettcher, D, Mueller, H, Michels, E.A.P, Walczak, C, Berndt, L, Weiss, M.S, Bornscheuer, U.T, Weber, G. | | Deposit date: | 2019-01-10 | | Release date: | 2019-04-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of the plastic-degrading Ideonella sakaiensis MHETase bound to a substrate.
Nat Commun, 10, 2019
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8RF4
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 9D4 refined against the anomalous diffraction data | | Descriptor: | 4-chloranyl-1~{H}-indazol-3-amine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RF8
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7_AL6 refined against the anomalous diffraction data | | Descriptor: | 6-bromanyl-1,3-benzothiazol-2-amine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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5NL4
 | | Crystal structure of Zn1.3-E16V human ubiquitin (hUb) mutant adduct, from a solution 35 mM zinc acetate/1.3 mM E16V hUb | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Fermani, S, Falini, G. | | Deposit date: | 2017-04-04 | | Release date: | 2017-04-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Aggregation Pathways of Native-Like Ubiquitin Promoted by Single-Point Mutation, Metal Ion Concentration, and Dielectric Constant of the Medium.
Chemistry, 24, 2018
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6YK0
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6YK1
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8FD8
 | | human 15-PGDH with NADH bound | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 15-hydroxyprostaglandin dehydrogenase [NAD(+)] | | Authors: | Huang, W, Taylor, D. | | Deposit date: | 2022-12-02 | | Release date: | 2023-03-08 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Small molecule inhibitors of 15-PGDH exploit a physiologic induced-fit closing system.
Nat Commun, 14, 2023
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8EPU
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5XEM
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8RHT
 | | Crystal Structure of Trypanosoma brucei DHFR in complex with the cofactor and inhibitor P25 | | Descriptor: | 4,4,7,8-tetramethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Pozzi, C, Mangani, S, Landi, G. | | Deposit date: | 2023-12-17 | | Release date: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Identification of Innovative Folate Inhibitors Leveraging the Amino Dihydrotriazine Motif from Cycloguanil for Their Potential as Anti- Trypanosoma brucei Agents.
Acs Infect Dis., 10, 2024
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7N03
 | | Crystal structure of MTH1 in complex with compound 31 | | Descriptor: | 4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Eron, S.J. | | Deposit date: | 2021-05-24 | | Release date: | 2021-11-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Development of an AchillesTAG degradation system and its application to control CAR-T activity
Curr Res Chem Biol, 1, 2021
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7N13
 | | Crystal structure of MTH1 in complex with compound 32 | | Descriptor: | 4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Eron, S.J. | | Deposit date: | 2021-05-26 | | Release date: | 2021-11-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Development of an AchillesTAG degradation system and its application to control CAR-T activity
Curr Res Chem Biol, 1, 2021
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8RG3
 | | Crystal structure of PbFucA from Planctomycetes bacterium K23_9 in P 1 21 1 | | Descriptor: | 1,2-ETHANEDIOL, Glycoside-hydrolase family GH114 TIM-barrel domain-containing protein | | Authors: | Perez-Curz, C, Moraleda-Montoya, A, Liebana, R, Lorizate, M, Arrizabalaga, U, Garcia-Alija, M, Terrones, O, Contreras, F.X, Guerin, M.E, Trastoy, B, Alonso-Saez, L. | | Deposit date: | 2023-12-13 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mechanisms of recalcitrant fucoidan breakdown in marine Planctomycetota.
Nat Commun, 15, 2024
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8KBE
 | | Structure of CbTad1 complexed with 1',3'-cADPR | | Descriptor: | (2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2H,5H,11H,13H-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione, Thoeris anti-defense 1 | | Authors: | Xiao, Y, Feng, Y. | | Deposit date: | 2023-08-04 | | Release date: | 2024-08-07 | | Last modified: | 2024-12-04 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Single phage proteins sequester signals from TIR and cGAS-like enzymes.
Nature, 635, 2024
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8KBF
 | | Structure of CbTad1 complexed with 1',3'-cADPR and cA3 | | Descriptor: | (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE, (2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2H,5H,11H,13H-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione, Thoeris anti-defense 1 | | Authors: | Xiao, Y, Feng, Y. | | Deposit date: | 2023-08-04 | | Release date: | 2024-08-07 | | Last modified: | 2024-12-04 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Single phage proteins sequester signals from TIR and cGAS-like enzymes.
Nature, 635, 2024
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5XEV
 | | Crystal Structure of a novel Xaa-Pro dipeptidase from Deinococcus radiodurans | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Are, V.N, Kumar, A, Ghosh, B, Makde, R.D. | | Deposit date: | 2017-04-06 | | Release date: | 2017-10-18 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of a novel prolidase from Deinococcus radiodurans identifies new subfamily of bacterial prolidases.
Proteins, 85, 2017
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8F80
 | | Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM738 | | Descriptor: | 1,2-ETHANEDIOL, 3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid, Dihydrofolate reductase, ... | | Authors: | Seattle Structural Genomics Center for Infectious Disease, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2022-11-21 | | Release date: | 2023-12-13 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Rational Exploration of 2,4-Diaminopyrimidines as DHFR Inhibitors Active against Mycobacterium abscessus and Mycobacterium avium , Two Emerging Human Pathogens.
J.Med.Chem., 67, 2024
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5X4Q
 | | Crystal structure of the BCL6 BTB domain in complex with Compound 7 | | Descriptor: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein, ... | | Authors: | Sogabe, S, Ida, K, Lane, W, Snell, G. | | Deposit date: | 2017-02-13 | | Release date: | 2017-05-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
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9KXC
 | | Crystal structure of the PIN1 and fragment 36 complex. | | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION, ... | | Authors: | Xiao, Q.J, Wu, T.T, Shu, H.L, Qin, W.M. | | Deposit date: | 2024-12-06 | | Release date: | 2025-10-08 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Uncovering druggable hotspots on Pin1 via X-ray crystallographic fragment screening.
Eur.J.Med.Chem., 299, 2025
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9KXE
 | | Crystal structure of the PIN1 and fragment 38 complex. | | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 4-methylthiophene-2-carboxamide, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, ... | | Authors: | Xiao, Q.J, Wu, T.T, Shu, H.L, Qin, W.M. | | Deposit date: | 2024-12-06 | | Release date: | 2025-10-08 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Uncovering druggable hotspots on Pin1 via X-ray crystallographic fragment screening.
Eur.J.Med.Chem., 299, 2025
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9KXF
 | | Crystal structure of the PIN1 and fragment 39 complex. | | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION, ... | | Authors: | Xiao, Q.J, Wu, T.T, Shu, H.L, Qin, W.M. | | Deposit date: | 2024-12-06 | | Release date: | 2025-10-08 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Uncovering druggable hotspots on Pin1 via X-ray crystallographic fragment screening.
Eur.J.Med.Chem., 299, 2025
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