2XFJ
 
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide | | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
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4PU7
 | | Shewanella oneidensis Toxin Antitoxin System Antitoxin Protein HipB Resolution 1.85 | | Descriptor: | Toxin-antitoxin system antidote transcriptional repressor Xre family | | Authors: | Wen, Y, Behiels, E, Felix, J, Elegheert, J, Vergauwen, B, Devreese, B, Savvides, S. | | Deposit date: | 2014-03-12 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The bacterial antitoxin HipB establishes a ternary complex with operator DNA and phosphorylated toxin HipA to regulate bacterial persistence.
Nucleic Acids Res., 42, 2014
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4AHR
 | | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | | Descriptor: | 3-(1,3-benzodioxol-5-yl)propanoic acid, ACETIC ACID, GLYCEROL, ... | | Authors: | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | | Deposit date: | 2012-02-07 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
J.Biomol.Screen, 18, 2013
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4PUA
 | | Crystal Structure Of glutathione transferase YghU from Streptococcus pneumoniae ATCC 700669, complexed with glutathione, Target EFI-507284 | | Descriptor: | GLUTATHIONE, glutathione S-transferase | | Authors: | Kim, J, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Stead, M, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2014-03-12 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.708 Å) | | Cite: | Crystal Structure Of glutathione transferase YghU from Streptococcus pneumoniae ATCC 700669, complexed with glutathione, Target EFI-507284
To be Published
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4PU4
 | | Shewanella oneidensis MR-1 Toxin Antitoxin System HipA, HipB and its operator DNA complex (space group P21) | | Descriptor: | Operator DNA, Toxin-antitoxin system antidote transcriptional repressor Xre family, Toxin-antitoxin system toxin HipA family | | Authors: | Wen, Y, Behiels, E, Felix, J, Elegheert, J, Vergauwen, B, Devreese, B, Savvides, S. | | Deposit date: | 2014-03-12 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.786 Å) | | Cite: | The bacterial antitoxin HipB establishes a ternary complex with operator DNA and phosphorylated toxin HipA to regulate bacterial persistence.
Nucleic Acids Res., 42, 2014
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7FBJ
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing nanobody 17F6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, New antigen receptor variable domain, ... | | Authors: | Zhu, J, Xu, T, Feng, B, Liu, J. | | Deposit date: | 2021-07-11 | | Release date: | 2022-07-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | A Class of Shark-Derived Single-Domain Antibodies can Broadly Neutralize SARS-Related Coronaviruses and the Structural Basis of Neutralization and Omicron Escape.
Small Methods, 6, 2022
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4PRH
 | | Crystal structure of TK3 TCR-HLA-B*35:08-HPVG-D5 complex | | Descriptor: | Beta-2-microglobulin, Epstein-Barr nuclear antigen 1, MHC class I antigen, ... | | Authors: | Yu Chih, L, Rossjohn, J, Gras, S. | | Deposit date: | 2014-03-05 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A Molecular Basis for the Interplay between T Cells, Viral Mutants, and Human Leukocyte Antigen Micropolymorphism.
J.Biol.Chem., 289, 2014
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7FBK
 | | Crystal structure of SARS-CoV-2 receptor binding domain N501Y mutant in complex with neutralizing nanobody 20G6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, New antigen receptor variable domain, Spike protein S1 | | Authors: | Zhu, J, Xu, T, Feng, B, Liu, J. | | Deposit date: | 2021-07-11 | | Release date: | 2022-07-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Class of Shark-Derived Single-Domain Antibodies can Broadly Neutralize SARS-Related Coronaviruses and the Structural Basis of Neutralization and Omicron Escape.
Small Methods, 6, 2022
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2XZ5
 | | MMTS-modified Y53C mutant of Aplysia AChBP in complex with acetylcholine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE, ... | | Authors: | Brams, M, Gay, E.A, Colon Saez, J, Guskov, A, van Elk, R, van der Schors, R.C, Peigneur, S, Tytgat, J, Strelkov, S.V, Smit, A.B, Yakel, J.L, Ulens, C. | | Deposit date: | 2010-11-23 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structures of a Cysteine-Modified Mutant in Loop D of Acetylcholine Binding Protein
J.Biol.Chem., 286, 2011
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2XEF
 | | Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P8 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | | Deposit date: | 2010-05-14 | | Release date: | 2010-09-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules.
J.Am.Chem.Soc., 132, 2010
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2XHD
 | | Crystal structure of N-((2S)-5-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H- inden-2-yl)-2-propanesulfonamide in complex with the ligand binding domain of the human GluA2 receptor | | Descriptor: | GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2-YL]-2-PROPANESULFONAMIDE, ... | | Authors: | Ward, S.E, Harries, M, Aldegheri, L, Andreotti, D, Ballantine, S, Bax, B.D, Harris, A.J, Harker, A.J, Lund, J, Melarange, R, Mingardi, A, Mookherjee, C, Mosley, J, Neve, M, Oliosi, B, Profeta, R, Smith, K.J, Smith, P.W, Spada, S, Thewlis, K.M, Yusaf, S.P. | | Deposit date: | 2010-06-14 | | Release date: | 2010-07-21 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of N-[(2S)-5-(6-Fluoro-3-Pyridinyl)-2,3-Dihydro-1H-Inden-2-Yl]-2-Propanesulfonamide, a Novel Clinical Ampa Receptor Positive Modulator.
J.Med.Chem., 53, 2010
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4AJV
 | | Structure of mouse ZP-C domain of TGF-Beta-Receptor-3 | | Descriptor: | TRANSFORMING GROWTH FACTOR BETA RECEPTOR TYPE 3 | | Authors: | Diestel, U, Resch, M, Meinhardt, K, Weiler, S, Hellmann, T.V, Nickel, J, Eichler, J, Muller, Y.A. | | Deposit date: | 2012-02-20 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of a Novel Tgf-Beta-Binding Site in the Zona Pellucida C-Terminal (Zp-C) Domain of Tgf-Beta-Receptor-3 (Tgfr-3).
Plos One, 8, 2013
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4AD6
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2XFI
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino)benzamide | | Descriptor: | BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE | | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
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2XPL
 | | Crystal structure of Iws1(Spn1) conserved domain from Encephalitozoon cuniculi | | Descriptor: | CHLORIDE ION, IWS1 | | Authors: | Koch, M, Diebold, M.-L, Cura, V, Cavarelli, J, Romier, C. | | Deposit date: | 2010-08-27 | | Release date: | 2010-11-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The Structure of an Iws1/Spt6 Complex Reveals an Interaction Domain Conserved in Tfiis, Elongin a and Med26
Embo J., 29, 2010
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4AND
 | | CRYSTAL FORM II OF THE D93N MUTANT OF NUCLEOSIDE DIPHOSPHATE KINASE FROM MYCOBACTERIUM TUBERCULOSIS | | Descriptor: | NUCLEOSIDE DIPHOSPHATE KINASE | | Authors: | Georgescauld, F, Moynie, L, Habersetzer, J, Lascu, I, Dautant, A. | | Deposit date: | 2012-03-16 | | Release date: | 2013-03-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.808 Å) | | Cite: | Intersubunit Ionic Interactions Stabilize the Nucleoside Diphosphate Kinase of Mycobacterium Tuberculosis.
Plos One, 8, 2013
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2XRN
 | | Crystal structure of TtgV | | Descriptor: | HTH-TYPE TRANSCRIPTIONAL REGULATOR TTGV | | Authors: | Lu, D, Fillet, S, Meng, C, Alguel, Y, Kloppsteck, P, Bergeron, J, Krell, T, Gallegos, M.-T, Ramos, J, Zhang, X. | | Deposit date: | 2010-09-17 | | Release date: | 2010-12-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structure of Ttgv in Complex with its DNA Operator Reveals a General Model for Cooperative DNA Binding of Tetrameric Gene Regulators.
Genes Dev., 24, 2010
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4IUD
 | | Crystal structure of an O2-tolerant [NiFe]-hydrogenase from Ralstonia eutropha in its as-isolated form with ascorbate - partly reduced state | | Descriptor: | CHLORIDE ION, FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... | | Authors: | Hammer, M, Schmidt, A, Frielingsdorf, S, Fritsch, J, Lenz, O, Scheerer, P. | | Deposit date: | 2013-01-20 | | Release date: | 2014-04-02 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Reversible [4Fe-3S] cluster morphing in an O2-tolerant [NiFe] hydrogenase.
Nat.Chem.Biol., 10, 2014
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4ZYF
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4ZYN
 | | Crystal Structure of Parkin E3 ubiquitin ligase (linker deletion; delta 86-130) | | Descriptor: | E3 ubiquitin-protein ligase parkin, SULFATE ION, ZINC ION | | Authors: | Lilov, A, Sauve, V, Trempe, J.F, Rodionov, D, Wang, J, Gehring, K. | | Deposit date: | 2015-05-21 | | Release date: | 2015-08-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | A Ubl/ubiquitin switch in the activation of Parkin.
Embo J., 34, 2015
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2H57
 | | Crystal structure of human ADP-ribosylation factor-like 6 | | Descriptor: | ADP-ribosylation factor-like protein 6, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Wang, J, Shen, Y, Tempel, W, Landry, R, Lew, J, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-05-25 | | Release date: | 2006-07-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of human ADP-ribosylation factor-like 6 (CASP Target)
TO BE PUBLISHED
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3DEH
 | | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | | Descriptor: | Caspase-3, isoquinoline-1,3,4(2H)-trione | | Authors: | Wu, J, Du, J, Li, J, Ding, J. | | Deposit date: | 2008-06-10 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species
J.Biol.Chem., 283, 2008
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4QFZ
 | | Crystal structure of the tetrameric dGTP/dTTP-bound SAMHD1 (RN206) mutant catalytic core | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, MAGNESIUM ION, ... | | Authors: | Koharudin, L.M.I, Wu, Y, DeLucia, M, Mehrens, J, Gronenborn, A.M, Ahn, J. | | Deposit date: | 2014-05-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Basis of Allosteric Activation of Sterile alpha Motif and Histidine-Aspartate Domain-containing Protein 1 (SAMHD1) by Nucleoside Triphosphates.
J.Biol.Chem., 289, 2014
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5CXB
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5CXQ
 | | Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase from Schistosoma mansoni in APO form | | Descriptor: | Purine nucleoside phosphorylase | | Authors: | Torini, J.R, Romanello, L, Bird, L, Owens, R, Brandao-Neto, J, Pereira, H.M. | | Deposit date: | 2015-07-29 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | The molecular structure of Schistosoma mansoni PNP isoform 2 provides insights into the nucleoside selectivity of PNPs.
PLoS ONE, 13, 2018
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