7MLS
 
 | | X-ray crystal structure of human BRD4(D1) in complex with 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine (compound 23) | | Descriptor: | 1,2-ETHANEDIOL, 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine, Bromodomain-containing protein 4, ... | | Authors: | Cui, H, Johnson, J.A, Zahid, H, Buchholz, C.R, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-04-28 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | 4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity.
J.Med.Chem., 64, 2021
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8AMY
 | | High-resolution crystal structure of the Mu8.1 conotoxin from Conus Mucronatus | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BICARBONATE ION, ... | | Authors: | Mueller, E, Hackney, C.M, Ellgaard, L, Morth, J.P. | | Deposit date: | 2022-08-04 | | Release date: | 2023-08-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | High-resolution crystal structure of the Mu8.1 conotoxin from Conus mucronatus.
Acta Crystallogr.,Sect.F, 79, 2023
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6YTI
 | | CLK1 bound with ETH1610 (Cpd 17) | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK1, methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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5M7M
 | | Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity | | Descriptor: | CHLORIDE ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, IODIDE ION, ... | | Authors: | Wolhkoning, A, Fleury, D, Leonard, P, Triballeau, N, Mollat, P, Vercheval, L. | | Deposit date: | 2016-10-28 | | Release date: | 2017-08-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery, Structure-Activity Relationship, and Binding Mode of an Imidazo[1,2-a]pyridine Series of Autotaxin Inhibitors.
J. Med. Chem., 60, 2017
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5MHP
 | | Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity | | Descriptor: | 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Fleury, D, Mueller, I, Lamers, M, Triballeau, N, Mollat, P, Vercheval, L. | | Deposit date: | 2016-11-25 | | Release date: | 2017-08-30 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of 2-[[2-Ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)thiazole-5-carbonitrile (GLPG1690), a First-in-Class Autotaxin Inhibitor Undergoing Clinical Evaluation for the Treatment of Idiopathic Pulmonary Fibrosis.
J. Med. Chem., 60, 2017
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7P4C
 | | Crystal Structure of Agd31B, alpha-transglucosylase in Glycoside Hydrolase Family 31, in complex with noncovalent Cyclophellitol Sulfamidate probe KK131 | | Descriptor: | (3aR,4S,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3a,4,5,6,7,7a-hexahydro-3H-benzo[d][1,2,3]oxathiazole-4,5,6-triol, 1,2-ETHANEDIOL, OXALATE ION, ... | | Authors: | Wu, L, Davies, G.J. | | Deposit date: | 2021-07-11 | | Release date: | 2022-07-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | 1,6- epi-Cyclophellitol Cyclosulfamidate Is a Bona Fide Lysosomal alpha-Glucosidase Stabilizer for the Treatment of Pompe Disease.
J.Am.Chem.Soc., 144, 2022
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7NMK
 | | Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis with bound methylation product 1-methoxyquinolin-4(1H)-one | | Descriptor: | 1-methoxy-4-oxoquinoline, 2-heptyl-1-hydroxyquinolin-4(1H)-one methyltransferase, FORMIC ACID, ... | | Authors: | Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. | | Deposit date: | 2021-02-23 | | Release date: | 2021-09-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.204 Å) | | Cite: | Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis.
J.Struct.Biol., 213, 2021
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7NOY
 | | Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis in complex with substrate 1-hydroxyquinolin-4(1H)-one | | Descriptor: | 1-oxidanylquinolin-4-one, S-ADENOSYL-L-HOMOCYSTEINE, SODIUM ION, ... | | Authors: | Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. | | Deposit date: | 2021-02-26 | | Release date: | 2021-09-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis.
J.Struct.Biol., 213, 2021
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6ZVL
 | | ARUK3000263 complex with Notum | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one, ... | | Authors: | Zhao, Y, Ruza, R. | | Deposit date: | 2020-07-24 | | Release date: | 2020-11-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 5-Phenyl-1,3,4-oxadiazol-2(3 H )-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit.
J.Med.Chem., 63, 2020
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9FJZ
 | | Teth514_1788 1,2-beta-oligomannan phosphorylase in complex with mannoheptaose | | Descriptor: | 1,2-ETHANEDIOL, 1,2-beta-oligomannan phosphorylase, PHOSPHATE ION, ... | | Authors: | Cioci, G, Ladeveze, S, Durand, J, Potocki-Veronese, G. | | Deposit date: | 2024-05-31 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Teth514_1788 1,2-beta-oligomannan phosphorylase in complex with mannopentaose
To Be Published
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7N05
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6ZLN
 | | CLK1 bound with GW807982X (Cpd 8) | | Descriptor: | 1,2-ETHANEDIOL, 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-06-30 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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7N3Z
 | | Crystal Structure of Saccharomyces cerevisiae Apn2 Catalytic Domain | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DNA-(apurinic or apyrimidinic site) endonuclease 2, ... | | Authors: | Wojtaszek, J.L, Wallace, B.D, Williams, R.S. | | Deposit date: | 2021-06-02 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Molecular basis for processing of topoisomerase 1-triggered DNA damage by Apn2/APE2.
Cell Rep, 41, 2022
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5LP1
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6ZJ5
 | | Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with GlcDMJ and hexatungstotellurate(VI) TEW | | Descriptor: | 1-DEOXYMANNOJIRIMYCIN, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-tungstotellurate(VI), ... | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-27 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.269 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
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9RF5
 | | M. tuberculosis meets European Lead Factory: identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography: ELF8 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Riegler-Berket, L, Goedl, L, Oberer, M, Polidori, N. | | Deposit date: | 2025-06-04 | | Release date: | 2025-08-13 | | Last modified: | 2025-10-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | M. tuberculosis meets European lead factory:Identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography
Disease and Therapeutics, 1, 2025
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8C5D
 | | Glutathione transferase P1-1 from Mus musculus | | Descriptor: | CALCIUM ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Papageorgiou, A.C. | | Deposit date: | 2023-01-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Inhibition Analysis and High-Resolution Crystal Structure of Mus musculus Glutathione Transferase P1-1.
Biomolecules, 13, 2023
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6PBN
 | | Pseudopaline Dehydrogenase with (R)-Pseudopaline Soaked 1 hour | | Descriptor: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, N-[(3S)-3-amino-3-carboxypropyl]-L-histidine, ... | | Authors: | McFarlane, J.S, Lamb, A.L. | | Deposit date: | 2019-06-14 | | Release date: | 2019-10-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Staphylopine and pseudopaline dehydrogenase from bacterial pathogens catalyze reversible reactions and produce stereospecific metallophores.
J.Biol.Chem., 294, 2019
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7LX1
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8D0S
 | | Human FUT9 bound to GDP and LNnT | | Descriptor: | 1,2-ETHANEDIOL, 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Kadirvelraj, R, Wood, Z.A. | | Deposit date: | 2022-05-26 | | Release date: | 2023-05-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structural basis for Lewis antigen synthesis by the alpha 1,3-fucosyltransferase FUT9.
Nat.Chem.Biol., 19, 2023
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8D0X
 | | Human FUT9 bound to LNnT | | Descriptor: | 1,2-ETHANEDIOL, 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9, GLYCEROL, ... | | Authors: | Kadirvelraj, R, Wood, Z.A. | | Deposit date: | 2022-05-26 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structural basis for Lewis antigen synthesis by the alpha 1,3-fucosyltransferase FUT9.
Nat.Chem.Biol., 19, 2023
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5M5D
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-D-glucal | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Glycosyl hydrolase family 71, ... | | Authors: | Petricevic, M, Sobala, L.F, Fernandes, P.Z, Raich, L, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2016-10-21 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-alpha-1,2-Mannanase.
J. Am. Chem. Soc., 139, 2017
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8AYF
 | | Crystal structure of human Sphingosine-1-phosphate lyase 1 | | Descriptor: | ACETATE ION, GLYCEROL, Sphingosine-1-phosphate lyase 1 | | Authors: | Giardina, G, Catalano, F, Pampalone, G, Cellini, B. | | Deposit date: | 2022-09-02 | | Release date: | 2023-09-13 | | Last modified: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Dual species sphingosine-1-phosphate lyase inhibitors to combine antifungal and anti-inflammatory activities in cystic fibrosis: a feasibility study.
Sci Rep, 13, 2023
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5MC8
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-D-glucal and alpha-1,2-mannobiose | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Glycosyl hydrolase family 71, ... | | Authors: | Petricevic, M, Sobala, L.F, Fernandes, P.Z, Raich, L, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2016-11-09 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-alpha-1,2-Mannanase.
J. Am. Chem. Soc., 139, 2017
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8B20
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
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