8R0Y
 
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8RHU
 | | Crystal Structure of Trypanosoma brucei PTR1 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, ACETATE ION, 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 (1.71 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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5F02
 | | CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide | | Descriptor: | (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, Cathepsin L1, GLYCEROL | | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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9GOO
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6Q4W
 | | Structure of MPT-1, a GDP-Man-dependent mannosyltransferase from Leishmania mexicana | | Descriptor: | LmxM MPT-1 | | Authors: | Sobala, L.F, Males, A, Bastidas, L.M, Ward, T, Sernee, M.F, Ralton, J.E, Nero, T.L, Cobbold, S, Kloehn, J, Viera-Lara, M, Stanton, L, Hanssen, E, Parker, M.W, Williams, S.J, McConville, M.J, Davies, G.J. | | Deposit date: | 2018-12-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites.
Cell Host Microbe, 26, 2019
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8RHV
 | | Crystal Structure of Trypanosoma brucei PTR1 in complex with the cofactor and inhibitor P30 | | Descriptor: | 7-methoxy-4,4-dimethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine, ACETATE ION, 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 (1.7 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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8VX3
 | | Structure of an exported small alarmone synthetase from Streptomyces albidoflavus | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SODIUM ION, ... | | Authors: | Ahmad, S, Tsang, K.K, Schiefer, V, Kim, Y, Whitney, J.C. | | Deposit date: | 2024-02-03 | | Release date: | 2025-02-05 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of a (p)ppApp synthetase from Streptomyces albidoflavus
To Be Published
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6H6X
 | | Structure of an evolved dimeric form of the UbiD-class enzyme HmfF from Pelotomaculum thermopropionicum in complex with prFMN | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, 3-polyprenyl-4-hydroxybenzoate decarboxylase and related decarboxylases, CALCIUM ION, ... | | Authors: | Payne, K.A.P, Leys, D. | | Deposit date: | 2018-07-30 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Enzymatic Carboxylation of 2-Furoic Acid Yields 2,5-Furandicarboxylic Acid (FDCA).
Acs Catalysis, 9, 2019
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9B3C
 | | type 2 KD-mxyl filament of miniature tau macrocycle derived from 4R tauopathic fold | | Descriptor: | 1,3-dimethylbenzene, AMINO GROUP, GLY-SER-VAL-GLN-ILE-VAL-TYR, ... | | Authors: | Xu, X, Angera, J.I, Rajewski, H.B, Jiang, W, Del Valle, R.J. | | Deposit date: | 2024-03-18 | | Release date: | 2025-03-26 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | Structure-based design of seed-competent proteomimetic
macrocycles derived from 4R tauopathic folds
To Be Published
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7TXW
 | | Crystal structure of the complex of the malaria sexual stage protein and vaccine target Pfs25 with the Fab fragment of a transmission blocking antibody 1G2 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ETHANOL, ... | | Authors: | Singh, K, Gittis, A.G, Garboczi, D.N. | | Deposit date: | 2022-02-10 | | Release date: | 2023-04-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structural and immunological differences in Plasmodium falciparum sexual stage transmission-blocking vaccines comprised of Pfs25-EPA nanoparticles.
Npj Vaccines, 8, 2023
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8R58
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7BTK
 | | E.coli beta-galactosidase (E537Q) in complex with fluorescent probe KSA01 | | Descriptor: | 4-[[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]methyl]benzoic acid, Beta-galactosidase, DIMETHYL SULFOXIDE, ... | | Authors: | Chen, X, Hu, Y.L, Liu, Q.M, Gao, Y, Yuan, R, Guo, Y. | | Deposit date: | 2020-04-01 | | Release date: | 2021-03-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Two-Dimensional Design Strategy to Construct Smart Fluorescent Probes for the Precise Tracking of Senescence.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7YC3
 | | Crystal structure of FGFR4 kinase domain with 10t | | Descriptor: | 6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide, Fibroblast growth factor receptor 4, GLYCEROL, ... | | Authors: | Chen, X.J, Lin, Q.M, Chen, Y.H. | | Deposit date: | 2022-06-30 | | Release date: | 2022-11-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.987 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors.
J.Med.Chem., 65, 2022
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8ZKO
 | | CryoEM structure of Thyroid Hormone Transporter MCT8 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 3,5,3'TRIIODOTHYRONINE, Monocarboxylate transporter 8 | | Authors: | Tan, J, Xiao, Y, Kong, F, Zhu, A, Qian, J, Yan, C. | | Deposit date: | 2024-05-17 | | Release date: | 2025-04-02 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Structural insights into thyroid hormone transporter MCT8.
Nat Commun, 16, 2025
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4MK9
 | | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 12 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide) | | Descriptor: | GLYCEROL, N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | | Authors: | Harris, S.F, Wong, A. | | Deposit date: | 2013-09-04 | | Release date: | 2013-10-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
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6DQS
 | | Class 3 IP3-bound human type 3 1,4,5-inositol trisphosphate receptor | | Descriptor: | D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, Inositol 1,4,5-trisphosphate receptor type 3, ZINC ION | | Authors: | Hite, R.K, Paknejad, N. | | Deposit date: | 2018-06-11 | | Release date: | 2018-08-01 | | Last modified: | 2024-12-25 | | Method: | ELECTRON MICROSCOPY (4.12 Å) | | Cite: | Structural basis for the regulation of inositol trisphosphate receptors by Ca2+and IP3.
Nat. Struct. Mol. Biol., 25, 2018
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8R7E
 | | MutSbeta bound to compound CHDI-00898647 in the canonical DNA-mismatch bound form | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Abivertinib, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Steinbacher, S, Brace, G, Tillack, K, Johnson, P, Ritzefeld, M, Schaertl, S, Frush, E, Warfield, B, Ballantyne, G, Lee, J.-H, Witte, D, Finley, M, Prasad, B, Monteagudo, E, Plotnikov, N, Pacifici, R, Maillard, M, Wilkinson, H, Iyer, R, Dominguez, C, Vogt, T, Felsenfeld, D, Haque, T. | | Deposit date: | 2023-11-24 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.783 Å) | | Cite: | Identification of orthosteric inhibitors of MutSbeta ATPase function
Chemrxiv, 2024
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7YC1
 | | Crystal structure of FGFR4 kinase domain with 10d | | Descriptor: | Fibroblast growth factor receptor 4, GLYCEROL, SULFATE ION, ... | | Authors: | Chen, X.J, Lin, Q.M, Chen, Y.H. | | Deposit date: | 2022-06-30 | | Release date: | 2022-11-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.535 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors.
J.Med.Chem., 65, 2022
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7BDO
 | | MAPK14 bound with SR302 | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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5EZX
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-24 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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4MLR
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5M3D
 | | Structural tuning of CD81LEL (space group P31) | | Descriptor: | 1,2-ETHANEDIOL, CD81 antigen, PHOSPHATE ION | | Authors: | Cunha, E.S, Sfriso, P, Rojas, A.L, Roversi, P, Hospital, A, Orozco, M, Abrescia, N.G. | | Deposit date: | 2016-10-14 | | Release date: | 2016-12-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Mechanism of Structural Tuning of the Hepatitis C Virus Human Cellular Receptor CD81 Large Extracellular Loop.
Structure, 25, 2017
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9DT5
 | | Crystal structure of the engineered sulfonylurea repressor CsR (L4.2-20), bound to chlorsulfuron | | Descriptor: | 1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-YL)UREA, Sulfonylurea repressor CsR (L4.2-20) | | Authors: | Schreiter, E.R, Leija, C, Kakani, N.K, McBride, K.E, Looger, L.L. | | Deposit date: | 2024-09-30 | | Release date: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and evolution of agrochemical-responsive gene switches for field crops
To Be Published
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8RCI
 | | Human p53 DNA-binding domain bound to DARPin C10 | | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, DARPin C10, ... | | Authors: | Balourdas, D.I, Muenick, P, Strubel, A, Knapp, S, Dotsch, V, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-12-06 | | Release date: | 2024-12-18 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | DARPin-induced reactivation of p53 in HPV-positive cells.
Nat.Struct.Mol.Biol., 32, 2025
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6Q2N
 | | Cryo-EM structure of RET/GFRa1/GDNF extracellular complex | | Descriptor: | CALCIUM ION, GDNF family receptor alpha-1, Glial cell line-derived neurotrophic factor, ... | | Authors: | Li, J, Shang, G.J, Chen, Y.J, Brautigam, C.A, Liou, J, Zhang, X.W, Bai, X.C. | | Deposit date: | 2019-08-08 | | Release date: | 2019-10-02 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Cryo-EM analyses reveal the common mechanism and diversification in the activation of RET by different ligands.
Elife, 8, 2019
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