5RHF
 
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-34 (Mpro-x2754) | | Descriptor: | 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-05-16 | | Release date: | 2020-06-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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3FQK
 | | Hepatitis C virus polymerase NS5B (BK 1-570) with HCV-796 inhibitor | | Descriptor: | 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase | | Authors: | Harris, S.F, Wong, A. | | Deposit date: | 2009-01-07 | | Release date: | 2009-02-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Slow binding inhibition and mechanism of resistance of non-nucleoside polymerase inhibitors of hepatitis C virus.
J.Biol.Chem., 284, 2009
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3NV0
 | | Crystal structure and mutational analysis of the NXF2/NXT1 heterodimeric complex from caenorhabditis elegans at 1.84 A resolution | | Descriptor: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kerkow, D.E, Carmel, A.B, Williamson, J.R. | | Deposit date: | 2010-07-07 | | Release date: | 2011-07-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | The structure of the NXF2/NXT1 heterodimeric complex reveals the combined specificity and versatility of the NTF2-like fold.
J.Mol.Biol., 415, 2012
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7G1M
 | | Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2R)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1(=C(C2=C(S1)CCCC2)C1=NC(=NO1)C)NC(=O)[C@@H]1[C@H](CCCC1)C(=O)O with IC50=0.365 microM | | Descriptor: | (1R,2S)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid, Fatty acid-binding protein, adipocyte | | Authors: | Ehler, A, Benz, J, Obst, U, Neidhart, W, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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5LIA
 | | Crystal structure of murine autotaxin in complex with a small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Turnbull, A.P, Shah, P, Cheasty, A, Raynham, T, Pang, L, Owen, P. | | Deposit date: | 2016-07-14 | | Release date: | 2016-11-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of potent inhibitors of the lysophospholipase autotaxin.
Bioorg. Med. Chem. Lett., 26, 2016
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1VFQ
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4BDI
 | | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | | Descriptor: | 1,2-ETHANEDIOL, 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide, CHLORIDE ION, ... | | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | | Deposit date: | 2012-10-05 | | Release date: | 2013-06-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
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6RW2
 | | Bicycle Toxin Conjugate bound to EphA2 | | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, ALA-ARG-ASP-CYS-PRO-LEU-VAL-ASN-PRO-LEU-CYS-LEU-HIS-PRO-GLY-TRP-THR-CYS, Ephrin type-A receptor 2, ... | | Authors: | Brown, D.G, Schroeder, S, Chen, L. | | Deposit date: | 2019-06-03 | | Release date: | 2020-04-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Identification and Optimization of EphA2-Selective Bicycles for the Delivery of Cytotoxic Payloads.
J.Med.Chem., 63, 2020
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7KQR
 | | A 1.89-A resolution substrate-bound crystal structure of heme-dependent tyrosine hydroxylase from S. sclerotialus | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Heme-dependent L-tyrosine hydroxylase, ... | | Authors: | Wang, Y, Shin, I, Liu, A. | | Deposit date: | 2020-11-17 | | Release date: | 2021-03-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Molecular Rationale for Partitioning between C-H and C-F Bond Activation in Heme-Dependent Tyrosine Hydroxylase.
J.Am.Chem.Soc., 143, 2021
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7G00
 | | Crystal Structure of human FABP1 in complex with 2-[[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid | | Descriptor: | 2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid, Fatty acid-binding protein, liver, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Neidhart, W, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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2V1W
 | | Crystal structure of human LIM protein RIL (PDLIM4) PDZ domain bound to the C-terminal peptide of human alpha-actinin-1 | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PDZ AND LIM DOMAIN PROTEIN 4, ... | | Authors: | Soundararajan, M, Shrestha, L, Pike, A.C.W, Salah, E, Burgess-Brown, N, Elkins, J, Umeano, C, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, Doyle, D. | | Deposit date: | 2007-05-30 | | Release date: | 2007-06-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Unusual Binding Interactions in Pdz Domain Crystal Structures Help Explain Binding Mechanisms.
Protein Sci., 19, 2010
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4OQF
 | | Mycobacterium tuberculosis RecA glycerol bound low temperature structure IIB-SR | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Protein RecA | | Authors: | Chandran, A.V, Prabu, J.R, Patil, N.K, Muniyappa, K, Vijayan, M. | | Deposit date: | 2014-02-09 | | Release date: | 2015-03-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural studies on Mycobacterium tuberculosis RecA: Molecular plasticity and interspecies variability
J.Biosci., 40, 2015
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6C64
 | | Crystal Structure of the Mango-II Fluorescent Aptamer Bound to TO3-Biotin | | Descriptor: | 1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium, POTASSIUM ION, RNA (32-MER), ... | | Authors: | Trachman, R.J, Ferre-D'Amare, A.R. | | Deposit date: | 2018-01-17 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.00014877 Å) | | Cite: | Crystal Structures of the Mango-II RNA Aptamer Reveal Heterogeneous Fluorophore Binding and Guide Engineering of Variants with Improved Selectivity and Brightness.
Biochemistry, 57, 2018
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3BN9
 | | Crystal Structure of MT-SP1 in complex with Fab Inhibitor E2 | | Descriptor: | 1,2-ETHANEDIOL, E2 Fab Heavy Chain, E2 Fab Light Chain, ... | | Authors: | Farady, C.J, Schneider, E.L, Egea, P.F, Goetz, D.H, Craik, C.S. | | Deposit date: | 2007-12-13 | | Release date: | 2008-09-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.173 Å) | | Cite: | Structure of an Fab-protease complex reveals a highly specific non-canonical mechanism of inhibition
J.Mol.Biol., 380, 2008
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3O9Z
 | | Crystal structure of the WlbA (WbpB) dehydrogenase from Thermus thermophilus in complex with NAD and alpha-ketoglutarate at 1.45 angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, CHLORIDE ION, ... | | Authors: | Holden, H.M, Thoden, J.B. | | Deposit date: | 2010-08-04 | | Release date: | 2010-08-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.449 Å) | | Cite: | Structural and Functional Studies of WlbA: A Dehydrogenase Involved in the Biosynthesis of 2,3-Diacetamido-2,3-dideoxy-d-mannuronic Acid .
Biochemistry, 49, 2010
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4JSS
 | | Human carbonic anhydrase II H94D bound to a bidentate inhibitor | | Descriptor: | 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Martin, D.P, Hann, Z.S, Cohen, S.M. | | Deposit date: | 2013-03-22 | | Release date: | 2013-06-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Metalloprotein-Inhibitor Binding: Human Carbonic Anhydrase II as a Model for Probing Metal-Ligand Interactions in a Metalloprotein Active Site.
Inorg.Chem., 52, 2013
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4Q5K
 | | Crystal structure of a N-acetylmuramoyl-L-alanine amidase (BACUNI_02947) from Bacteroides uniformis ATCC 8492 at 1.30 A resolution | | Descriptor: | (2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid, SODIUM ION, Uncharacterized protein | | Authors: | Joint Center for Structural Genomics (JCSG) | | Deposit date: | 2014-04-17 | | Release date: | 2014-05-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure-guided functional characterization of DUF1460 reveals a highly specific NlpC/P60 amidase family.
Structure, 22, 2014
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2HMR
 | | Solution structure of reduced interstrand cross-link arising from S-alpha-methyl-gamma-OH-1,N2-propano-2'-deoxyguanosine in the 5'-CpG-3' DNA sequence | | Descriptor: | DNA dodecamer with interstrand cross-link | | Authors: | Cho, Y.-J, Kozekov, I.D, Harris, T.M, Rizzo, C.J, Stone, M.P. | | Deposit date: | 2006-07-11 | | Release date: | 2007-03-13 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Stereochemistry Modulates the Stability of Reduced Interstrand Cross-Links Arising from R- and S-alpha-CH(3)-gamma-OH-1,N(2)-Propano-2'-deoxyguanosine in the 5'-CpG-3' DNA Sequence
Biochemistry, 46, 2007
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5ZCY
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4AYE
 | | Structure of a complex between CCPs 6 and 7 of Human Complement Factor H and Neisseria meningitidis FHbp Variant 1 E283AE304A mutant | | Descriptor: | 1,2-ETHANEDIOL, COMPLEMENT FACTOR H, FACTOR H BINDING PROTEIN | | Authors: | Johnson, S, Tan, L, van der Veen, S, Caesar, J, Goicoechea De Jorge, E, Everett, R.J, Bai, X, Exley, R.M, Ward, P.N, Ruivo, N, Trivedi, K, Cumber, E, Jones, R, Newham, L, Staunton, D, Borrow, R, Pickering, M, Lea, S.M, Tang, C.M. | | Deposit date: | 2012-06-20 | | Release date: | 2012-11-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design and Evaluation of Meningococcal Vaccines Through Structure-Based Modification of Host and Pathogen Molecules.
Plos Pathog., 8, 2012
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7KFR
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6N82
 | | Crystal structure of human FPPS in complex with an allosteric inhibitor YF-02037 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Farnesyl pyrophosphate synthase, ... | | Authors: | Park, J, Schilling, M.A, Berghuis, A.M. | | Deposit date: | 2018-11-28 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Chirality-Driven Mode of Binding of alpha-Aminophosphonic Acid-Based Allosteric Inhibitors of the Human Farnesyl Pyrophosphate Synthase (hFPPS).
J.Med.Chem., 62, 2019
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1RH9
 | | Family GH5 endo-beta-mannanase from Lycopersicon esculentum (tomato) | | Descriptor: | endo-beta-mannanase | | Authors: | Oakley, A.J, Bourgault, R, Bewley, J.D, Wilce, M.C.J. | | Deposit date: | 2003-11-14 | | Release date: | 2005-04-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Three-dimensional structure of (1,4)-beta-D-mannan mannanohydrolase from tomato fruit.
Protein Sci., 14, 2005
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3L5I
 | | Crystal structure of FnIII domains of human GP130 (Domains 4-6) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Interleukin-6 receptor subunit beta | | Authors: | Kershaw, N.J, Zhang, J.-G, Garrett, T.P.J, Czabotar, P.E. | | Deposit date: | 2009-12-22 | | Release date: | 2010-05-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the entire ectodomain of gp130: insights into the molecular assembly of the tall cytokine receptor complexes.
J.Biol.Chem., 285, 2010
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3L5R
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