4Z7X
 
 | | MdbA protein, a thiol-disulfide oxidoreductase from Actinomyces oris. | | Descriptor: | (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, MdbA | | Authors: | OSIPIUK, J, Reardon-Robinson, M.E, Ton-That, H, JOACHIMIAK, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2015-04-08 | | Release date: | 2015-04-22 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A Disulfide Bond-forming Machine Is Linked to the Sortase-mediated Pilus Assembly Pathway in the Gram-positive Bacterium Actinomyces oris.
J.Biol.Chem., 290, 2015
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7N9O
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with Aliphatic SERD S-C10(15) | | Descriptor: | 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide, Estrogen receptor | | Authors: | Diennet, M, El Ezzy, M, Thiombane, K, Cotnoir-White, D, Poupart, J, Gao, Z, Mendoza, S.R, Marinier, A, Gleason, J, Mader, S.C, Fanning, S.W. | | Deposit date: | 2021-06-18 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Estrogen Receptor Alpha Ligand Binding Domain in Complex with Aliphatic SERD S-C10(15)
To Be Published
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4Z2H
 | | Serratia marcescens Chitinase B complexed with macrolide inhibitor 29 | | Descriptor: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate, CHLORIDE ION, Chitinase B, ... | | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | | Deposit date: | 2015-03-30 | | Release date: | 2015-07-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase
J.Med.Chem., 58, 2015
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7TA6
 | | Trimer-to-Monomer Disruption of Tumor Necrosis Factor-alpha (TNF-alpha) by unnatural alpha/beta-peptide-1 | | Descriptor: | 1,2-ETHANEDIOL, AMINO GROUP, Alpha/Beta-peptide-1, ... | | Authors: | Niu, J, Bingman, C.A, Gellman, S.H. | | Deposit date: | 2021-12-20 | | Release date: | 2022-06-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Trimer-to-Monomer Disruption Mechanism for a Potent, Protease-Resistant Antagonist of Tumor Necrosis Factor-alpha Signaling.
J.Am.Chem.Soc., 144, 2022
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3MXF
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Keates, T, Felletar, I, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-07 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Selective inhibition of BET bromodomains.
Nature, 468, 2010
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5LVK
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6SY6
 | | TetR in complex with the TetR-binding RNA-aptamer K2 | | Descriptor: | RNA (36-MER), Tetracycline repressor protein class B from transposon Tn10 | | Authors: | Grau, F.C, Muller, Y.A, Suess, B, Groher, F, Jaeger, J. | | Deposit date: | 2019-09-27 | | Release date: | 2020-02-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The complex formed between a synthetic RNA aptamer and the transcription repressor TetR is a structural and functional twin of the operator DNA-TetR regulator complex.
Nucleic Acids Res., 48, 2020
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8S01
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-(4-chlorophenyl)-1H-pyrazole, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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6MU1
 | | Structure of full-length IP3R1 channel bound with Adenophostin A | | Descriptor: | Adenophostin A, Inositol 1,4,5-trisphosphate receptor type 1 | | Authors: | Serysheva, I.I, Fan, G, Baker, M.R, Wang, Z, Seryshev, A, Ludtke, S.J, Baker, M.L. | | Deposit date: | 2018-10-22 | | Release date: | 2018-12-05 | | Last modified: | 2019-11-27 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Cryo-EM reveals ligand induced allostery underlying InsP3R channel gating.
Cell Res., 28, 2018
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6Q6X
 | | Structure of Fucosylated D-antimicrobial peptide SB6 in complex with the Fucose-binding lectin PA-IIL at 1.525 Angstrom resolution | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, AMINO GROUP, CALCIUM ION, ... | | Authors: | Baeriswyl, S, Stocker, A, Reymond, J.-L. | | Deposit date: | 2018-12-12 | | Release date: | 2019-03-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.525 Å) | | Cite: | X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes.
Acs Chem.Biol., 14, 2019
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3MXO
 | | Crystal structure oh human phosphoglycerate mutase family member 5 (PGAM5) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Chaikuad, A, Alfano, I, Picaud, S, Filippakopoulos, P, Barr, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Takeda, K, Ichijo, H, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-07 | | Release date: | 2010-09-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of PGAM5 Provide Insight into Active Site Plasticity and Multimeric Assembly.
Structure, 25, 2017
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6Q77
 | | Structure of Fucosylated D-antimicrobial peptide SB12 in complex with the Fucose-binding lectin PA-IIL at 2.002 Angstrom resolution | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, Fucose-binding lectin, ... | | Authors: | Baeriswyl, S, Stocker, A, Reymond, J.-L. | | Deposit date: | 2018-12-12 | | Release date: | 2019-03-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes.
Acs Chem.Biol., 14, 2019
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5HL4
 | | Acoustic injectors for drop-on-demand serial femtosecond crystallography | | Descriptor: | COBALT HEXAMMINE(III), FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Roessler, C.G, Agarwal, R, Allaire, M, Alonso-Mori, R, Andi, B, Bachega, J.F.R, Bommer, M, Brewster, A.S, Browne, M.C, Chatterjee, R, Cho, E, Cohen, A.E, Cowan, M, Datwani, S, Davidson, V.L, Defever, J, Eaton, B, Ellson, R, Feng, Y, Ghislain, L.P, Glownia, J.M, Han, G, Hattne, J, Hellmich, J, Heroux, A, Ibrahim, M, Kern, J, Kuczewski, A, Lemke, H.T, Liu, P, Majlof, L, McClintock, W.M, Myers, S, Nelsen, S, Olechno, J, Orville, A.M, Sauter, N.K, Soares, A.S, Soltis, M.S, Song, H, Stearns, R.G, Tran, R, Tsai, Y, Uervirojnangkoorn, M, Wilmot, C.M, Yachandra, V, Yano, J, Yukl, E.T, Zhu, D, Zouni, A. | | Deposit date: | 2016-01-14 | | Release date: | 2016-01-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Acoustic Injectors for Drop-On-Demand Serial Femtosecond Crystallography.
Structure, 24, 2016
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4Z3M
 | | X-ray structure of the adduct formed in the reaction between lysozyme and a platinum(II) Complex with S,O Bidentate Ligands (9b) | | Descriptor: | 1,2-ETHANEDIOL, 3-[2-chloranyl-2-[dimethyl(oxidanyl)-{4}-sulfanyl]-4-ethylsulfanyl-1-oxa-3{3}-thia-2{4}-platinacyclohexa-3,5-dien-6-yl]phenol, DIMETHYL SULFOXIDE, ... | | Authors: | Merlino, A. | | Deposit date: | 2015-03-31 | | Release date: | 2015-09-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Platinum(II) Complexes with O,S Bidentate Ligands: Biophysical Characterization, Antiproliferative Activity, and Crystallographic Evidence of Protein Binding.
Inorg.Chem., 54, 2015
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4ZMH
 | | Crystal structure of a five-domain GH115 alpha-Glucuronidase from the Marine Bacterium Saccharophagus degradans 2-40T | | Descriptor: | ACETATE ION, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Nocek, B, Cui, H, Wang, W, Savchenko, A. | | Deposit date: | 2015-05-04 | | Release date: | 2016-05-04 | | Last modified: | 2016-07-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Biochemical and Structural Characterization of a Five-domain GH115 alpha-Glucuronidase from the Marine Bacterium Saccharophagus degradans 2-40T.
J.Biol.Chem., 291, 2016
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6MPV
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6FP8
 | | mTFP1/DARPin 1238_E11 complex in space group C2 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, DARPin1238_E11, ... | | Authors: | Jakob, R.P, Vigano, M.A, Bieli, D, Matsuda, S, Schaefer, J.V, Pluckthun, A, Affolter, M, Maier, T. | | Deposit date: | 2018-02-09 | | Release date: | 2018-10-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.855 Å) | | Cite: | DARPins recognizing mTFP1 as novel reagents forin vitroandin vivoprotein manipulations.
Biol Open, 7, 2018
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6ZD3
 | | Crystal structure of YTHDC1 M438A mutant | | Descriptor: | DI(HYDROXYETHYL)ETHER, SULFATE ION, YTH domain containing 1 | | Authors: | Bedi, R.K, Li, Y, Caflisch, A. | | Deposit date: | 2020-06-13 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1.
J Chem Theory Comput, 17, 2021
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6WHI
 | | Cryo-electron microscopy structure of the type I-F CRISPR RNA-guided surveillance complex bound to the anti-CRISPR AcrIF9 | | Descriptor: | CRISPR-associated endonuclease Cas6/Csy4, CRISPR-associated protein Csy1, CRISPR-associated protein Csy3, ... | | Authors: | Hirschi, M, Santiago-Frangos, A, Wilkinson, R, Golden, S.M, Wiedenheft, B, Lander, G. | | Deposit date: | 2020-04-08 | | Release date: | 2020-05-13 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | AcrIF9 tethers non-sequence specific dsDNA to the CRISPR RNA-guided surveillance complex.
Nat Commun, 11, 2020
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6MXV
 | | The crystal structure of a rhodanese-like family protein from Francisella tularensis subsp. tularensis SCHU S4 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DODECAETHYLENE GLYCOL, ... | | Authors: | Tan, K, Skarina, T, Di Leo, R, Savchenko, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-10-31 | | Release date: | 2018-11-21 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | The crystal structure of a rhodanese-like family protein from Francisella tularensis subsp. tularensis SCHU S4
To Be Published
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5KPX
 | | Structure of RelA bound to ribosome in presence of A/R tRNA (Structure IV) | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Loveland, A.B, Bah, E, Madireddy, R, Zhang, Y, Brilot, A.F, Grigorieff, N, Korostelev, A.A. | | Deposit date: | 2016-07-05 | | Release date: | 2016-09-28 | | Last modified: | 2019-11-20 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Ribosome•RelA structures reveal the mechanism of stringent response activation.
Elife, 5, 2016
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6NIQ
 | | Crystal Structure of the Putative Class A Beta-Lactamase PenP from Rhodopseudomonas palustris | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Kim, Y, Tesar, C, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-12-31 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.353 Å) | | Cite: | Crystal Structure of the Putative Class A Beta-Lactamase PenP from Rhodopseudomonas palustris
To Be Published
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5LZ2
 | | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | | Descriptor: | 3-cyano-~{N}-cyclopropyl-benzenesulfonamide, CHLORIDE ION, Platelet-activating factor acetylhydrolase, ... | | Authors: | Woolford, A, Day, P. | | Deposit date: | 2016-09-29 | | Release date: | 2016-12-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
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8RC1
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6SPU
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 3-aminobenzoic acid | | Descriptor: | 3-AMINOBENZOIC ACID, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha | | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2019-09-02 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 60, 2021
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