1FAO
 
 | | STRUCTURE OF THE PLECKSTRIN HOMOLOGY DOMAIN FROM DAPP1/PHISH IN COMPLEX WITH INOSITOL 1,3,4,5-TETRAKISPHOSPHATE | | Descriptor: | DUAL ADAPTOR OF PHOSPHOTYROSINE AND 3-PHOSPHOINOSITIDES, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE | | Authors: | Ferguson, K.M, Kavran, J.M, Sankaran, V.G, Fournier, E, Isakoff, S.J, Skolnik, E.Y, Lemmon, M.A. | | Deposit date: | 2000-07-13 | | Release date: | 2000-07-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for discrimination of 3-phosphoinositides by pleckstrin homology domains.
Mol.Cell, 6, 2000
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6XXI
 | | Crystal Structure of Human Deoxyhypusine Synthase in complex with NAD | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Wator, E, Wilk, P, Grudnik, P. | | Deposit date: | 2020-01-27 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.679 Å) | | Cite: | Half Way to Hypusine-Structural Basis for Substrate Recognition by Human Deoxyhypusine Synthase.
Biomolecules, 10, 2020
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9B3A
 | | filament of type 1 KD-mxyl miniature tau macrocycle derived from 4R tauopathic fold | | Descriptor: | 1,3-dimethylbenzene, AMINO GROUP, Microtubule-associated protein tau, ... | | 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: | 2025-10-08 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Macrocyclic beta-arch peptides that mimic the structure and function of disease-associated tau folds.
Nat.Chem., 17, 2025
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8R16
 | | Structure of compound 12 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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6XXL
 | | Crystal Structure of Human Deoxyhypusine Synthase in complex with spermine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Wator, E, Wilk, P, Grudnik, P. | | Deposit date: | 2020-01-27 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Half Way to Hypusine-Structural Basis for Substrate Recognition by Human Deoxyhypusine Synthase.
Biomolecules, 10, 2020
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1FRD
 | | MOLECULAR STRUCTURE OF THE OXIDIZED, RECOMBINANT, HETEROCYST (2FE-2S) FERREDOXIN FROM ANABAENA 7120 DETERMINED TO 1.7 ANGSTROMS RESOLUTION | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, HETEROCYST [2FE-2S] FERREDOXIN | | Authors: | Jacobson, B.L, Chae, Y.K, Markley, J.L, Rayment, I, Holden, H.M. | | Deposit date: | 1993-04-14 | | Release date: | 1994-05-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular structure of the oxidized, recombinant, heterocyst [2Fe-2S] ferredoxin from Anabaena 7120 determined to 1.7-A resolution.
Biochemistry, 32, 1993
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1FDN
 | | REFINED CRYSTAL STRUCTURE OF THE 2[4FE-4S] FERREDOXIN FROM CLOSTRIDIUM ACIDURICI AT 1.84 ANGSTROMS RESOLUTION | | Descriptor: | FERREDOXIN, IRON/SULFUR CLUSTER | | Authors: | Duee, E, Fanchon, E, Vicat, J, Sieker, L.C, Meyer, J, Moulis, J-M. | | Deposit date: | 1994-03-31 | | Release date: | 1994-08-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Refined crystal structure of the 2[4Fe-4S] ferredoxin from Clostridium acidurici at 1.84 A resolution.
J.Mol.Biol., 243, 1994
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7QYN
 | | Mus musculus acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | | Deposit date: | 2022-01-28 | | Release date: | 2022-04-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
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4XZ9
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8GGI
 | | Locally refined cryoEM structure of receptor from beta-2-adrenergic receptor in complex with GTP-bound Gs heterotrimer (transition intermediate #1 of 20) | | Descriptor: | (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Beta-2 adrenergic receptor | | Authors: | Papasergi-Scott, M.M, Skiniotis, G. | | Deposit date: | 2023-03-08 | | Release date: | 2024-03-06 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Time-resolved cryo-EM of G-protein activation by a GPCR.
Nature, 629, 2024
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4ZIE
 | | Crystal Structure of core/latch dimer of Bax in complex with BimBH3 | | Descriptor: | 1,2-ETHANEDIOL, Apoptosis regulator BAX, Bcl-2-like protein 11 | | Authors: | Krishna Kumar, K, Robin, A.Y, Westphal, D, Wardak, A.Z, Thompson, G.V, Dewson, G, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2015-04-28 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.797 Å) | | Cite: | Crystal structure of Bax bound to the BH3 peptide of Bim identifies important contacts for interaction.
Cell Death Dis, 6, 2015
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6XA7
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8GF3
 | | Crystallographic structure from BlMan5_7 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GH5 Mannanase, ... | | Authors: | Briganti, L, Araujo, E.A, Polikarpov, I. | | Deposit date: | 2023-03-07 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Unravelling biochemical and structural features of Bacillus licheniformis GH5 mannanase using site-directed mutagenesis and high-resolution protein crystallography studies.
Int.J.Biol.Macromol., 274, 2024
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1FMG
 | | CRYSTAL STRUCTURE OF PORCINE BETA TRYPSIN WITH 0.04% POLYDOCANOL | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, SULFATE ION, ... | | Authors: | Deepthi, S, Johnson, A, Pattabhi, V. | | Deposit date: | 2000-08-17 | | Release date: | 2000-09-13 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of porcine beta-trypsin-detergent complexes: the stabilization of proteins through hydrophilic binding of polydocanol.
Acta Crystallogr.,Sect.D, 57, 2001
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6XOC
 | | Crystal structure of glVRC01 Fab in complex with anti-idiotypic iv4 Fab | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Aljedani, S.S, Weidle, C, Pancera, M. | | Deposit date: | 2020-07-06 | | Release date: | 2021-03-31 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Development of a VRC01-class germline targeting immunogen derived from anti-idiotypic antibodies.
Cell Rep, 35, 2021
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4UCO
 | | Fragment bound to H.influenza NAD dependent DNA ligase | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide, DNA LIGASE | | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | | Deposit date: | 2014-12-04 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
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6X7X
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9BP2
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8QUI
 | | Hexameric HIV-1 CA in complex with DDD00024969 | | Descriptor: | Spacer peptide 1, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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6ZW9
 | | [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) soaked with 4-thiouracil (S-SAD data) | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DUF523 domain-containing protein, ... | | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | | Deposit date: | 2020-07-28 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.759 Å) | | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil.
Angew.Chem.Int.Ed.Engl., 60, 2021
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8QUW
 | | Hexameric HIV-1 CA in complex with DDD01044153 | | Descriptor: | (4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one, 1,2-ETHANEDIOL, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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8QV1
 | | Hexameric HIV-1 CA in complex with DDD01728505 | | Descriptor: | Spacer peptide 1, methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-17 | | Release date: | 2024-03-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
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1FNI
 | | CRYSTAL STRUCTURE OF PORCINE BETA TRYPSIN WITH 0.01% POLYDOCANOL | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, SULFATE ION, ... | | Authors: | Deepthi, S, Johnson, A, Pattabhi, V. | | Deposit date: | 2000-08-22 | | Release date: | 2000-09-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structures of porcine beta-trypsin-detergent complexes: the stabilization of proteins through hydrophilic binding of polydocanol.
Acta Crystallogr.,Sect.D, 57, 2001
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7O77
 | | Structure of the PL6 family alginate lyase Patl3640 from Pseudoalteromonas atlantica T6c | | Descriptor: | GLYCEROL, Poly(Beta-D-mannuronate) lyase | | Authors: | Ballut, L, Violot, S, Carrique, L, Aghajari, N. | | Deposit date: | 2021-04-13 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.321 Å) | | Cite: | Exploring molecular determinants of polysaccharide lyase family 6-1 enzyme activity.
Glycobiology, 31, 2021
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7AAX
 | | Crystal structure of MerTK kinase domain in complex with LDC1267 | | Descriptor: | CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoranyl-phenyl]-4-ethoxy-1-(4-fluoranyl-2-methyl-phenyl)pyrazole-3-carboxamide | | Authors: | Schimpl, M, Pflug, A, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | | Deposit date: | 2020-09-05 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.762 Å) | | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding.
Biochem.J., 477, 2020
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