5N8V
 
 | | Targeting the PEX14-PEX5 interaction by small molecules provides novel therapeutic routes to treat trypanosomiases. | | Descriptor: | 1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Dawidowski, M, Emmanouilidis, L, Sattler, M, Popowicz, G.M. | | Deposit date: | 2017-02-24 | | Release date: | 2017-03-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
Science, 355, 2017
|
|
7BLU
 | | Notum_Maybridge_56 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,5-bis(chloranyl)-3-nitro-1~{H}-pyridazin-6-one, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Jones, E.Y. | | Deposit date: | 2021-01-19 | | Release date: | 2022-03-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Notum Inhibitor
To Be Published
|
|
6WUV
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GA | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-05 | | Release date: | 2021-02-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
|
|
7PFV
 | |
5NDD
 | | Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ8838 at 2.8 angstrom resolution | | Descriptor: | (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, PHOSPHATE ION, ... | | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | | Deposit date: | 2017-03-08 | | Release date: | 2017-05-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
|
|
4ZAH
 | | Crystal structure of sugar aminotransferase WecE with External Aldimine VII from Escherichia coli K-12 | | Descriptor: | [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S,5R,6R)-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate, dTDP-4-amino-4,6-dideoxygalactose transaminase | | Authors: | Wang, F, Singh, S, Cao, H, Xu, W, Miller, M.D, Thorson, J.S, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2015-04-13 | | Release date: | 2015-04-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structural Basis for the Stereochemical Control of Amine Installation in Nucleotide Sugar Aminotransferases.
Acs Chem.Biol., 10, 2015
|
|
7BM3
 | | Notum Rosmarinic acid complex | | Descriptor: | (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y. | | Deposit date: | 2021-01-19 | | Release date: | 2022-03-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Notum Inhibitor
To Be Published
|
|
9CJ2
 | | Dual phosphorylated human p38 alpha | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Mitogen-activated protein kinase 14 | | Authors: | Stadnicki, E.J, Ludewig, H, Prem Kumar, R, Kern, D, Bradshaw, N. | | Deposit date: | 2024-07-05 | | Release date: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Dual-Action Kinase Inhibitors Influence p38 alpha MAP Kinase Dephosphorylation.
Biorxiv, 2024
|
|
6L6H
 | | Crystal structure of Lpg0189 | | Descriptor: | ACETATE ION, GLYCEROL, Uncharacterized protein Lpg0189 | | Authors: | Ge, H, Chen, X. | | Deposit date: | 2019-10-29 | | Release date: | 2019-11-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.403 Å) | | Cite: | Crystal structure of a hypothetical T2SS effector Lpg0189 from Legionella pneumophila reveals a novel protein fold.
Biochem.Biophys.Res.Commun., 521, 2020
|
|
8CEO
 | |
7PZS
 | | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | | Descriptor: | (2S,4S)-N-((3R,5R)-5-((2-chloro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | | Deposit date: | 2021-10-13 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
|
|
6WUZ
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GB | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-05 | | Release date: | 2021-02-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.253 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
|
|
9AVL
 | | Structure of human calcium-sensing receptor in complex with Gi3 protein in nanodiscs | | Descriptor: | (19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zuo, H, Park, J, Frangaj, A, Ye, J, Lu, G, Manning, J.J, Asher, W.B, Lu, Z, Hu, G, Wang, L, Mendez, J, Eng, E, Zhang, Z, Lin, X, Grasucci, R, Hendrickson, W.A, Clarke, O.B, Javitch, J.A, Conigrave, A.D, Fan, Q.R. | | Deposit date: | 2024-03-04 | | Release date: | 2024-04-17 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Promiscuous G-protein activation by the calcium-sensing receptor.
Nature, 629, 2024
|
|
6ZJH
 | | Trehalose transferase from Thermoproteus uzoniensis soaked with trehalose | | Descriptor: | GLYCEROL, Trehalose phosphorylase/synthase, alpha-D-glucopyranose-(1-1)-alpha-D-glucopyranose | | Authors: | Bento, I, Mestrom, L, Marsden, S.R, van der Eijk, H, Laustsen, J.U, Jeffries, C.M, Svergun, D.I, Hagedoorn, P.-H, Hanefeld, U. | | Deposit date: | 2020-06-29 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Anomeric Selectivity of Trehalose Transferase with Rare l-Sugars.
Acs Catalysis, 10, 2020
|
|
8VDD
 | | Crystal structure of Proinsulin C-peptide bound to HLA-DQ8 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, MHC class II HLA-DQ-alpha chain, ... | | Authors: | Tran, T.M, Lim, J.J, Loh, T.Y, Mannering, I.S, Rossjohn, J, Reid, H.H. | | Deposit date: | 2023-12-14 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A structural basis of T cell cross-reactivity to native and spliced self-antigens presented by HLA-DQ8.
J.Biol.Chem., 300, 2024
|
|
9KCS
 | | Crystal structure of Tagatose 4-epimerase with one glycerol from Thermoprotei archaeon | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Chen, J, Luo, G, Huang, Z, Ni, D, Zhu, Y, Xu, W, Zhang, W, Mu, W. | | Deposit date: | 2024-11-02 | | Release date: | 2025-11-05 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal structure of Tagatose 4-epimerase with one glycerol from Thermoprotei archaeon
To Be Published
|
|
9AX6
 | | Tricomplex of RMC-6236, KRAS G12D, and CypA | | Descriptor: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | Deposit date: | 2024-03-05 | | Release date: | 2024-04-17 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Translational and Therapeutic Evaluation of RAS-GTP Inhibition by RMC-6236 in RAS-Driven Cancers.
Cancer Discov, 14, 2024
|
|
6Q7N
 | |
9P5I
 | | E. coli Dihydropteroate Synthase in complex with pterin-based inhibitor | | Descriptor: | 7-amino-1-methyl-3-{[(1H-tetrazol-5-yl)amino]methyl}pyrimido[4,5-c]pyridazine-4,5(1H,6H)-dione, Dihydropteroate synthase | | Authors: | Snoke, H.E, Reeve, S.M, Lee, R.E. | | Deposit date: | 2025-06-18 | | Release date: | 2025-11-05 | | Last modified: | 2025-11-26 | | Method: | X-RAY DIFFRACTION (2.141 Å) | | Cite: | Development of Pyrimido Pyridazine Analogs through Increased Whole Cell Target Engagement of the Dihydropteroate Synthase Pterin Binding Site in Gram-Negative Bacteria.
Acs Infect Dis., 11, 2025
|
|
4RMZ
 | | Crystal Structure of IRAK-4 | | Descriptor: | 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]benzamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Johnstone, S, Sudom, A, Liu, J, Walker, N.P, Wang, Z. | | Deposit date: | 2014-10-22 | | Release date: | 2016-01-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper
To be Published
|
|
7RQ8
 | | Crystal structure of the wild-type Thermus thermophilus 70S ribosome in complex with iboxamycin, mRNA, deacylated A- and E-site tRNAs, and aminoacylated P-site tRNA at 2.50A resolution | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Mitcheltree, M.J, Pisipati, A, Syroegin, E.A, Silvestre, K.J, Klepacki, D, Mason, J.D, Terwilliger, D.W, Testolin, G, Pote, A.R, Wu, K.J.Y, Ladley, R.P, Chatman, K, Mankin, A.S, Polikanov, Y.S, Myers, A.G. | | Deposit date: | 2021-08-06 | | Release date: | 2021-10-13 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A synthetic antibiotic class overcoming bacterial multidrug resistance.
Nature, 599, 2021
|
|
5D05
 | |
7XC4
 | | Crystal structure of SARS-CoV-2 NSP3 Macrodomain 3 (SARS-unique domain-M) in complex with Oxaprozin | | Descriptor: | 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid, Papain-like protease nsp3 | | Authors: | Li, J, Liu, Y, Gao, J, Ruan, K. | | Deposit date: | 2022-03-22 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Two Binding Sites of SARS-CoV-2 Macrodomain 3 Probed by Oxaprozin and Meclomen.
J.Med.Chem., 65, 2022
|
|
7UYY
 | | The crystal structure of the Pseudomonas aeruginosa aldehyde dehydrogenase encoded by the PA4189 gene in complex with NADH | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Gonzalez-Segura, L, Juarez-Vazquez, A.L, Munoz-Clares, R.A. | | Deposit date: | 2022-05-07 | | Release date: | 2023-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The uncharacterized Pseudomonas aeruginosa PA4189 is a novel and efficient aminoacetaldehyde dehydrogenase.
Biochem.J., 480, 2023
|
|
7RQ9
 | | Crystal structure of the A2058-dimethylated Thermus thermophilus 70S ribosome in complex with iboxamycin, mRNA, deacylated A- and E-site tRNAs, and aminoacylated P-site tRNA at 2.60A resolution | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Mitcheltree, M.J, Pisipati, A, Syroegin, E.A, Silvestre, K.J, Klepacki, D, Mason, J.D, Terwilliger, D.W, Testolin, G, Pote, A.R, Wu, K.J.Y, Ladley, R.P, Chatman, K, Mankin, A.S, Polikanov, Y.S, Myers, A.G. | | Deposit date: | 2021-08-06 | | Release date: | 2021-10-13 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A synthetic antibiotic class overcoming bacterial multidrug resistance.
Nature, 599, 2021
|
|
