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) | | 分子名称: | 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | 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. | | 登録日 | 2020-05-16 | | 公開日 | 2020-06-10 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | 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 | | 分子名称: | 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase | | 著者 | Harris, S.F, Wong, A. | | 登録日 | 2009-01-07 | | 公開日 | 2009-02-24 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Kerkow, D.E, Carmel, A.B, Williamson, J.R. | | 登録日 | 2010-07-07 | | 公開日 | 2011-07-20 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | 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 | | 分子名称: | (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 | | 著者 | Ehler, A, Benz, J, Obst, U, Neidhart, W, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | 著者 | Turnbull, A.P, Shah, P, Cheasty, A, Raynham, T, Pang, L, Owen, P. | | 登録日 | 2016-07-14 | | 公開日 | 2016-11-09 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | 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) | | 分子名称: | 1,2-ETHANEDIOL, 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide, CHLORIDE ION, ... | | 著者 | 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. | | 登録日 | 2012-10-05 | | 公開日 | 2013-06-26 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | 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 | | 分子名称: | 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, ... | | 著者 | Brown, D.G, Schroeder, S, Chen, L. | | 登録日 | 2019-06-03 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | 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 | | 分子名称: | 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, ... | | 著者 | Wang, Y, Shin, I, Liu, A. | | 登録日 | 2020-11-17 | | 公開日 | 2021-03-31 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | 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 | | 分子名称: | 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, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Neidhart, W, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, MAGNESIUM ION, PDZ AND LIM DOMAIN PROTEIN 4, ... | | 著者 | 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. | | 登録日 | 2007-05-30 | | 公開日 | 2007-06-12 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, Protein RecA | | 著者 | Chandran, A.V, Prabu, J.R, Patil, N.K, Muniyappa, K, Vijayan, M. | | 登録日 | 2014-02-09 | | 公開日 | 2015-03-18 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structural studies on Mycobacterium tuberculosis RecA: Molecular plasticity and interspecies variability
J.Biosci., 40, 2015
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6C64
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3BN9
 | | Crystal Structure of MT-SP1 in complex with Fab Inhibitor E2 | | 分子名称: | 1,2-ETHANEDIOL, E2 Fab Heavy Chain, E2 Fab Light Chain, ... | | 著者 | Farady, C.J, Schneider, E.L, Egea, P.F, Goetz, D.H, Craik, C.S. | | 登録日 | 2007-12-13 | | 公開日 | 2008-09-09 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.173 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, CHLORIDE ION, ... | | 著者 | Holden, H.M, Thoden, J.B. | | 登録日 | 2010-08-04 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.449 Å) | | 主引用文献 | 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 | | 分子名称: | 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Martin, D.P, Hann, Z.S, Cohen, S.M. | | 登録日 | 2013-03-22 | | 公開日 | 2013-06-19 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 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 | | 分子名称: | (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 | | 著者 | Joint Center for Structural Genomics (JCSG) | | 登録日 | 2014-04-17 | | 公開日 | 2014-05-21 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | 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 | | 分子名称: | DNA dodecamer with interstrand cross-link | | 著者 | Cho, Y.-J, Kozekov, I.D, Harris, T.M, Rizzo, C.J, Stone, M.P. | | 登録日 | 2006-07-11 | | 公開日 | 2007-03-13 | | 最終更新日 | 2024-05-29 | | 実験手法 | SOLUTION NMR | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, COMPLEMENT FACTOR H, FACTOR H BINDING PROTEIN | | 著者 | 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. | | 登録日 | 2012-06-20 | | 公開日 | 2012-11-07 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Farnesyl pyrophosphate synthase, ... | | 著者 | Park, J, Schilling, M.A, Berghuis, A.M. | | 登録日 | 2018-11-28 | | 公開日 | 2019-11-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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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3L5I
 | | Crystal structure of FnIII domains of human GP130 (Domains 4-6) | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Interleukin-6 receptor subunit beta | | 著者 | Kershaw, N.J, Zhang, J.-G, Garrett, T.P.J, Czabotar, P.E. | | 登録日 | 2009-12-22 | | 公開日 | 2010-05-12 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | 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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1RH9
 | | Family GH5 endo-beta-mannanase from Lycopersicon esculentum (tomato) | | 分子名称: | endo-beta-mannanase | | 著者 | Oakley, A.J, Bourgault, R, Bewley, J.D, Wilce, M.C.J. | | 登録日 | 2003-11-14 | | 公開日 | 2005-04-19 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Three-dimensional structure of (1,4)-beta-D-mannan mannanohydrolase from tomato fruit.
Protein Sci., 14, 2005
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3L5R
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