7Z60
 
 | | Human transthyretin (TTR) complexed with Quercetin 3-O-beta-D-galactoside | | Descriptor: | 1,2-ETHANEDIOL, 2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one, IMIDAZOLE, ... | | Authors: | Ciccone, L, Braca, A, Orlandini, E, Nencetti, S. | | Deposit date: | 2022-03-10 | | Release date: | 2022-05-18 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Antioxidant Quercetin 3-O-Glycosylated Plant Flavonols Contribute to Transthyretin Stabilization
Crystals, 12, 2022
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4H5G
 | | Crystal structure of an amino acid ABC transporter substrate-binding protein from Streptococcus pneumoniae Canada MDR_19A bound to L-arginine, form 2 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ARGININE, ... | | Authors: | Stogios, P.J, Wawrzak, Z, Kudritska, M, Minasov, G, Yim, V, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-09-18 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal structure of an amino acid ABC transporter substrate-binding protein from Streptococcus pneumoniae Canada MDR_19A bound to L-arginine, form 2
TO BE PUBLISHED
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1J39
 | | Crystal Structure of T4 phage BGT in complex with its UDP-glucose substrate | | Descriptor: | DNA beta-glucosyltransferase, GLYCEROL, URIDINE-5'-DIPHOSPHATE-GLUCOSE | | Authors: | Lariviere, L, Morera, S. | | Deposit date: | 2003-01-21 | | Release date: | 2003-08-19 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal structures of the T4 phage beta-glucosyltransferase and the D100A mutant in complex with UDP-glucose: glucose binding and identification of the catalytic base for a direct displacement mechanism.
J.Mol.Biol., 330, 2003
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9I98
 | | Cryo-EM structure of Shigella flexneri LptDE bound by a Bicyclic peptide molecule (Compound 13) | | Descriptor: | 1-[3,5-bis(2-chloranylethanoyl)-1,3,5-triazinan-1-yl]-2-chloranyl-ethanone, Compound 13 - Bicyclic Peptide binder, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Allyjaun, S, Newman, H, Dunbar, E, Hardwick, S.W, Chirgadze, D.Y, van den Berg, B, Hubbard, J. | | Deposit date: | 2025-02-06 | | Release date: | 2025-10-15 | | Last modified: | 2025-11-05 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | High-Throughput Identification and Characterization of LptDE-Binding Bicycle Peptides Using Phage Display and Cryo-EM.
J.Med.Chem., 68, 2025
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3H10
 | | Aurora A inhibitor complex | | Descriptor: | 9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin-2-amine, Serine/threonine-protein kinase 6 | | Authors: | Wiesmann, C, Ultsch, M.H, Cochran, A.G. | | Deposit date: | 2009-04-10 | | Release date: | 2009-07-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
J.Med.Chem., 52, 2009
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2ZJU
 | | Crystal Structure of Lymnaea stagnalis Acetylcholine Binding Protein (Ls-AChBP) Complexed with Imidacloprid | | Descriptor: | (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine, Acetylcholine-binding protein | | Authors: | Okajima, T, Ihara, M, Yamashita, A, Oda, T, Morimoto, T, Matsuda, K. | | Deposit date: | 2008-03-10 | | Release date: | 2008-04-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Crystal structures of Lymnaea stagnalis AChBP in complex with neonicotinoid insecticides imidacloprid and clothianidin
Invert.Neurosci., 8, 2008
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5VEV
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3ZGH
 | | Crystal structure of the KRT10-binding region domain of the pneumococcal serine rich repeat protein PsrP | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CELL WALL SURFACE ANCHOR FAMILY PROTEIN, ... | | Authors: | Schulte, T, Loefling, J, Mikaelsson, C, Kikhney, A, Hentrich, K, Diamante, A, Ebel, C, Normark, S, Svergun, D, Henriques-Normark, B, Achour, A. | | Deposit date: | 2012-12-17 | | Release date: | 2014-01-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Basic Keratin 10-Binding Domain of the Virulence-Associated Pneumococcal Serine-Rich Protein Psrp Adopts a Novel Mscramm Fold.
Open Biol., 4, 2014
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1RBT
 | | STRUCTURAL STUDY OF MUTANTS OF ESCHERICHIA COLI RIBONUCLEASE HI WITH ENHANCED THERMOSTABILITY | | Descriptor: | RIBONUCLEASE H | | Authors: | Ishikawa, K, Kimura, S, Kanaya, S, Morikawa, K, Nakamura, H. | | Deposit date: | 1993-02-16 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural study of mutants of Escherichia coli ribonuclease HI with enhanced thermostability.
Protein Eng., 6, 1993
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5ZBH
 | | The Crystal Structure of Human Neuropeptide Y Y1 Receptor with BMS-193885 | | Descriptor: | Neuropeptide Y receptor type 1,T4 Lysozyme,Neuropeptide Y receptor type 1, dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate | | Authors: | Yang, Z, Han, S, Zhao, Q, Wu, B. | | Deposit date: | 2018-02-11 | | Release date: | 2018-04-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis of ligand binding modes at the neuropeptide Y Y1receptor
Nature, 556, 2018
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5F79
 | | Influenza PB2 bound to an azaindole inhibitor | | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | | Authors: | Jacobs, M.D. | | Deposit date: | 2015-12-07 | | Release date: | 2016-12-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza.
ACS Med Chem Lett, 8, 2017
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5VW8
 | | NADP+ soak of Y316S mutant of corn root ferredoxin:NADP+ reductase in alternate space group | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin--NADP reductase, MAGNESIUM ION, ... | | Authors: | Kean, K.M, Carpenter, R.A, Hall, A.R, Karplus, P.A. | | Deposit date: | 2017-05-21 | | Release date: | 2017-08-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.808 Å) | | Cite: | High-resolution studies of hydride transfer in the ferredoxin:NADP(+) reductase superfamily.
FEBS J., 284, 2017
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9I7Z
 | | LecA in complex with 2-fluoro non-carbohydrate glycomimetic | | Descriptor: | 1,2-ETHANEDIOL, 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol, ACETATE ION, ... | | Authors: | Varrot, A. | | Deposit date: | 2025-02-03 | | Release date: | 2025-10-22 | | Last modified: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The Parkinson's Disease Drug Tolcapone and Analogues are Potent Glycomimetic Lectin Inhibitors of Pseudomonas aeruginosa LecA.
Angew.Chem.Int.Ed.Engl., 2025
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7WJ3
 | | Crystal structure of HLA-C*1402 complexed with 4-mer lipopeptide | | Descriptor: | 1,2-ETHANEDIOL, 4-mer lipopeptide, Beta-2-microglobulin, ... | | Authors: | Kuroha, J, Morita, D, Asa, M, Sugita, M. | | Deposit date: | 2022-01-05 | | Release date: | 2022-06-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.56343615 Å) | | Cite: | Crystal structures of N-myristoylated lipopeptide-bound HLA class I complexes indicate reorganization of B-pocket architecture upon ligand binding.
J.Biol.Chem., 298, 2022
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6MZZ
 | | Fluoroacetate dehalogenase, room temperature structure, using first 1 degree of total 3 degree oscillation | | Descriptor: | CALCIUM ION, Fluoroacetate dehalogenase | | Authors: | Finke, A.D, Wierman, J.L, Pare-Labrosse, O, Sarrachini, A, Besaw, J, Mehrabi, P, Gruner, S.M, Miller, R.J.D. | | Deposit date: | 2018-11-06 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fixed-target serial oscillation crystallography at room temperature.
IUCrJ, 6, 2019
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5F0M
 | | Structure of retromer VPS26-VPS35 subunits bound to SNX3 and DMT1 (SeMet labeled) | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Natural resistance-associated macrophage protein 2, ... | | Authors: | Lucas, M, Gershlick, D, Vidaurrazaga, A, Rojas, A.L, Bonifacino, J.S, Hierro, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-12-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Mechanism for Cargo Recognition by the Retromer Complex.
Cell, 167, 2016
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6G54
 | | Crystal structure of ERK2 covalently bound to SM1-71 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Mitogen-activated protein kinase 1, ... | | Authors: | Chaikuad, A, Suman, R, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-29 | | Release date: | 2019-02-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome.
Cell Chem Biol, 26, 2019
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9I96
 | | Cryo-EM structure of Shigella flexneri LptDE bound by a Bicyclic peptide molecule (Compound 5) | | Descriptor: | 1-[3,5-bis(2-chloranylethanoyl)-1,3,5-triazinan-1-yl]-2-chloranyl-ethanone, Compound 5 - Bicyclic Peptide binder, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Allyjaun, S, Newman, H, Dunbar, E, Hardwick, S.W, Chirgadze, D.Y, van den Berg, B, Hubbard, J. | | Deposit date: | 2025-02-06 | | Release date: | 2025-10-15 | | Last modified: | 2025-11-05 | | Method: | ELECTRON MICROSCOPY (2.67 Å) | | Cite: | High-Throughput Identification and Characterization of LptDE-Binding Bicycle Peptides Using Phage Display and Cryo-EM.
J.Med.Chem., 68, 2025
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1NG1
 | | N AND GTPASE DOMAINS OF THE SIGNAL SEQUENCE RECOGNITION PROTEIN FFH FROM THERMUS AQUATICUS | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CADMIUM ION, ... | | Authors: | Freymann, D.M, Stroud, R.M, Walter, P. | | Deposit date: | 1998-04-30 | | Release date: | 1999-07-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Functional changes in the structure of the SRP GTPase on binding GDP and Mg2+GDP.
Nat.Struct.Biol., 6, 1999
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6A4N
 | | HEWL crystals soaked in 2.5M GuHCl for 8 minutes | | Descriptor: | CHLORIDE ION, GLYCEROL, GUANIDINE, ... | | Authors: | Tushar, R, Kini, R.M, Koh, C.Y, Hosur, M.V. | | Deposit date: | 2018-06-20 | | Release date: | 2019-03-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | X-ray crystallographic analysis of time-dependent binding of guanidine hydrochloride to HEWL: First steps during protein unfolding.
Int. J. Biol. Macromol., 122, 2019
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5F27
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 2 at 1.68A resolution | | Descriptor: | HTH-type transcriptional regulator EthR, ~{N}-methyl-1-(4-piperidin-1-ylphenyl)methanamine | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-12-01 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.684 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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3H69
 | | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Zn2+ atoms complexed with endothall | | Descriptor: | (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, Serine/threonine-protein phosphatase 5, ZINC ION | | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | | Deposit date: | 2009-04-23 | | Release date: | 2009-09-29 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin
J.Med.Chem., 52, 2009
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3EYG
 | | Crystal structures of JAK1 and JAK2 inhibitor complexes | | Descriptor: | 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile, Tyrosine-protein kinase | | Authors: | Williams, N.K, Bamert, R.S, Patell, O, Wang, C, Walden, P.M, Fantino, E. | | Deposit date: | 2008-10-20 | | Release date: | 2009-02-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Dissecting specificity in the Janus kinases: the structures of JAK-specific inhibitors complexed to the JAK1 and JAK2 protein tyrosine kinase domains.
J.Mol.Biol., 387, 2009
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2V5K
 | | Class II aldolase HpcH - magnesium - oxamate complex | | Descriptor: | 2,4-DIHYDROXYHEPT-2-ENE-1,7-DIOIC ACID ALDOLASE, MAGNESIUM ION, OXAMIC ACID, ... | | Authors: | Rea, D, Fulop, V, Bugg, T.D.H, Roper, D.I. | | Deposit date: | 2007-07-06 | | Release date: | 2007-10-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and Mechanism of Hpch: A Metal Ion Dependent Class II Aldolase from the Homoprotocatechuate Degradation Pathway of Escherichia Coli.
J.Mol.Biol., 373, 2007
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7WT5
 | | Crystal structure of HLA-A*2450 complexed with 8-mer model peptide | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 8-mer model peptide, ... | | Authors: | Asa, M, Morita, D, Sugita, M. | | Deposit date: | 2022-02-03 | | Release date: | 2022-06-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.0950768 Å) | | Cite: | Crystal structures of N-myristoylated lipopeptide-bound HLA class I complexes indicate reorganization of B-pocket architecture upon ligand binding.
J.Biol.Chem., 298, 2022
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