1BPS
 
 | | MINOR CONFORMER OF A BENZO[A]PYRENE DIOL EPOXIDE ADDUCT OF DA IN DUPLEX DNA | | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, DNA (5'-D(*CP*TP*CP*GP*GP*GP*AP*CP*C)-3'), DNA (5'-D(*GP*GP*TP*CP*(BAP)AP*CP*GP*AP*G)-3') | | Authors: | Schwartz, J.S, Rice, J.S, Luxon, B.A, Sayer, J.M, Xie, G, Yeh, H.J.C, Liu, X, Jerina, D.M, Gorenstein, D.G. | | Deposit date: | 1998-08-06 | | Release date: | 1998-08-19 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the minor conformer of a DNA duplex containing a dG mismatch opposite a benzo[a]pyrene diol epoxide/dA adduct: glycosidic rotation from syn to anti at the modified deoxyadenosine.
Biochemistry, 36, 1997
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5NQ3
 | | 'Porcine (Sus scrofa) Major Histocompatibility Complex, class I, with human beta2 micro globulin, presenting EFEDLTFLA | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLU-PHE-GLU-ASP-LEU-THR-PHE-LEU-ALA, ... | | Authors: | Rizkallah, P.J, Tungatt, K, Sewell, A.K. | | Deposit date: | 2017-04-19 | | Release date: | 2018-04-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig.
Plos Pathog., 14, 2018
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7Z3X
 | | Crystal structure of FIR RRM1-2 Y115F mutant bound to FUSE ssDNA | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*TP*TP*T)-3'), DNA (5'-D(P*GP*TP*())-3'), ... | | Authors: | Ni, X, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-02 | | Release date: | 2022-11-09 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of FIR RRM1-2 Y115F mutant bound to FUSE ssDNA
To Be Published
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9F15
 | | Carbonic anhydrase II variant with bound iron complex | | Descriptor: | 4,4,7,10,10-pentamethyl-3,6,8,11-tetrakis(oxidanylidene)-N-[2-(4-sulfamoylphenyl)ethyl]-2,5,7,9,12-pentazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide containing iron, ACETATE ION, Carbonic anhydrase 2, ... | | Authors: | Zhang, K, Jakob, R.P, Ward, T.R. | | Deposit date: | 2024-04-18 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Directed Evolution of an Artificial Hydroxylase Based on a Thermostable Human Carbonic Anhydrase Protein
Acs Catalysis, 14, 2024
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6DLY
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6I77
 | | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-4 | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2018-11-15 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.219 Å) | | Cite: | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
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9IOK
 | | Crystal Structure of Sortase E from Thermobifida fusca | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Peptidase C60, ... | | Authors: | Sharma, V, Murmu, S, Megta, A, Roy, R.P, Krishnan, V. | | Deposit date: | 2024-07-09 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure Analysis of Sortase E from Thermobifida fusca
To Be Published
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7VUB
 | | Phloem lectin (PP2) complex with Nitrobenzene | | Descriptor: | 1,2-ETHANEDIOL, NITROBENZENE, Phloem lectin | | Authors: | Sivaji, N, Bobbili, K.B, Suguna, K, Surolia, A. | | Deposit date: | 2021-11-02 | | Release date: | 2023-03-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure and interactions of the phloem lectin (phloem protein 2) Cus17 from Cucumis sativus.
Structure, 31, 2023
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6IJL
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5NIM
 | | EthR complex | | Descriptor: | HTH-type transcriptional regulator EthR, SULFATE ION, [1-(2-hydroxyethyl)pyrrolo[3,4-c]pyrazol-5-yl]-(5-propyl-1,2-oxazol-3-yl)methanone | | Authors: | Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R. | | Deposit date: | 2017-03-24 | | Release date: | 2017-11-15 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | New active leads for tuberculosis booster drugs by structure-based drug discovery.
Org. Biomol. Chem., 15, 2017
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5YRD
 | | Crystal Structure of Oxidized Cypovirus Polyhedra R13A/S193C/A194C Mutant | | Descriptor: | 1,2-ETHANEDIOL, Polyhedrin | | Authors: | Negishi, H, Abe, S, Yamashita, K, Hirata, K, Niwase, K, Boudes, M, Coulibaly, F, Mori, H, Ueno, T. | | Deposit date: | 2017-11-09 | | Release date: | 2018-02-21 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Supramolecular protein cages constructed from a crystalline protein matrix
Chem. Commun. (Camb.), 54, 2018
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9ISG
 | | Structure of rat TRPV1 in complex with PSFL426-S5 | | Descriptor: | 4-azanyl-3-sulfanylidene-1,2,4-triazine-5,6-dione, Transient receptor potential cation channel subfamily V member 1 | | Authors: | Chen, X, Yu, Y. | | Deposit date: | 2024-07-17 | | Release date: | 2025-07-23 | | Last modified: | 2025-08-13 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Mechanism of capsaicin entry into buried vanilloid sites in TRPV1.
Nat.Chem.Biol., 2025
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5NJ0
 | | EthR complex | | Descriptor: | HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[(2~{R})-2-(4-nitrophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-5-carboxamide | | Authors: | Pohl, E, Tatum, N.J, Cole, J.C, Baulard, A.R. | | Deposit date: | 2017-03-27 | | Release date: | 2017-11-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | New active leads for tuberculosis booster drugs by structure-based drug discovery.
Org. Biomol. Chem., 15, 2017
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5NJ9
 | | E. coli Microcin-processing metalloprotease TldD/E with DRVY angiotensin fragment bound | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ASP-ARG-VAL-TYR, ... | | Authors: | Ghilarov, D, Serebryakova, M, Stevenson, C.E.M, Hearnshaw, S.J, Volkov, D, Maxwell, A, Lawson, D.M, Severinov, K. | | Deposit date: | 2017-03-28 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | The Origins of Specificity in the Microcin-Processing Protease TldD/E.
Structure, 25, 2017
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4U8L
 | | Structure of Aspergillus fumigatus UDP-Galactopyranose mutase mutant N207A | | Descriptor: | 1,2-ETHANEDIOL, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, SULFATE ION, ... | | Authors: | Qureshi, I.A, Chaudhary, R, Tanner, J.J. | | Deposit date: | 2014-08-03 | | Release date: | 2014-12-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Contributions of Unique Active Site Residues of Eukaryotic UDP-Galactopyranose Mutases to Substrate Recognition and Active Site Dynamics.
Biochemistry, 53, 2014
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7ZWN
 | | Crystal structure of human BCL6 BTB domain in complex with a WVIP peptide | | Descriptor: | 1,2-ETHANEDIOL, ALA-TRP-VAL-ILE-PRO-ALA, B-cell lymphoma 6 protein, ... | | Authors: | Shetty, K, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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6FR5
 | | HA1.7 TCR Study of CDR Loop Flexibility | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, GLYCEROL, ... | | Authors: | Rizkallah, P.J, Cole, D.K. | | Deposit date: | 2018-02-15 | | Release date: | 2018-04-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | In Silicoand Structural Analyses Demonstrate That Intrinsic Protein Motions Guide T Cell Receptor Complementarity Determining Region Loop Flexibility.
Front Immunol, 9, 2018
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6I3U
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9F8H
 | | Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with Raloxifene | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Phenazine biosynthesis protein A/B, ... | | Authors: | Diederich, C, Zimmermann, M, Thiemann, M, Kunick, C, Blankenfeldt, W. | | Deposit date: | 2024-05-06 | | Release date: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | From Bones to Bugs: Structure-Based Development of Raloxifene-Derived Pathoblockers That Inhibit Pyocyanin Production in Pseudomonas aeruginosa.
J.Med.Chem., 68, 2025
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6I55
 | | Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) co-crystallized with N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide | | Descriptor: | Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide, ... | | Authors: | Goyal, P, Sainas, S, Pippione, A.C, Boschi, D, Al-Kadaraghi, S. | | Deposit date: | 2018-11-12 | | Release date: | 2018-12-19 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Hydroxyazole scaffold-based Plasmodium falciparum dihydroorotate dehydrogenase inhibitors: Synthesis, biological evaluation and X-ray structural studies.
Eur J Med Chem, 163, 2018
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7VNT
 | | Structure of aminotransferase-substrate complex | | Descriptor: | 1,2-ETHANEDIOL, 454aa long hypothetical 4-aminobutyrate aminotransferase, GLYCEROL, ... | | Authors: | Sakuraba, H, Ohshida, T, Ohshima, T. | | Deposit date: | 2021-10-12 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal structure of a novel type of ornithine delta-aminotransferase from the hyperthermophilic archaeon Pyrococcus horikoshii.
Int.J.Biol.Macromol., 208, 2022
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7VTF
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168L
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5NQ0
 | | Porcine (Sus scrofa) Major Histocompatibility Complex, class I, presenting DFEREGYSL | | Descriptor: | 1,2-ETHANEDIOL, ASP-PHE-GLU-ARG-GLU-GLY-TYR-SER-LEU, Beta-2-microglobulin, ... | | Authors: | Rizkallah, P.J, Tungatt, K, Sewell, A.K. | | Deposit date: | 2017-04-19 | | Release date: | 2018-04-25 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Induction of influenza-specific local CD8 T-cells in the respiratory tract after aerosol delivery of vaccine antigen or virus in the Babraham inbred pig.
Plos Pathog., 14, 2018
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9MXN
 | | Pseudomonas fluorescens isocyanide hydratase, pH=6.5 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Isonitrile hydratase InhA | | Authors: | Smith, N, Prososki, K, Wilson, M.A. | | Deposit date: | 2025-01-20 | | Release date: | 2025-10-29 | | Last modified: | 2025-11-05 | | Method: | X-RAY DIFFRACTION (0.89 Å) | | Cite: | Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis.
J.Chem.Inf.Model., 65, 2025
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