8A3U
 
 | | Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (symmetrical variant, trigonal form with short c-axis) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Putative Sensory box protein,Sensor protein FixL | | Authors: | Arinkin, V, Batra-Safferling, R, Granzin, J. | | Deposit date: | 2022-06-09 | | Release date: | 2023-12-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (symmetrical variant, trigonal form
with short c-axis)
To Be Published
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8SWE
 | | FGFR2 Kinase Domain Bound to Reversible Inhibitor Cmpd 3 | | Descriptor: | Fibroblast growth factor receptor 2, GLUTATHIONE, GLYCEROL, ... | | Authors: | Valverde, R, Foster, L. | | Deposit date: | 2023-05-18 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of lirafugratinib (RLY-4008), a highly selective irreversible small-molecule inhibitor of FGFR2.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7MOY
 | | Structure of HDAC2 in complex with an inhibitor (compound 19) | | Descriptor: | (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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6DEI
 | | Structure of Dse3-Csm1 complex | | Descriptor: | ACETATE ION, Monopolin complex subunit CSM1, Protein DSE3, ... | | Authors: | Singh, N, Corbett, K.D. | | Deposit date: | 2018-05-12 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | The budding-yeast RWD protein Csm1 scaffolds diverse protein complexes through a conserved structural mechanism.
Protein Sci., 27, 2018
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6JBN
 | | Crystal structure of Sphingomonas sp. A1 peroxidase EfeB responsible for import of iron | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, OXYGEN MOLECULE, ... | | Authors: | Okumura, K, Takase, R, Mikami, B, Murata, K, Hashimoto, W. | | Deposit date: | 2019-01-26 | | Release date: | 2020-01-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rare metal binding by a cell-surface component of bacterial EfeUOB iron importer
To Be Published
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8AQX
 | | streptavidin mutant S112I with an iridium catalyst for CH activation | | Descriptor: | Streptavidin, tert-butyl 7'-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-chloranyl-2,3,4,5,6-pentamethyl-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,2'-3-aza-1-azonia-2$l^{8}-iridatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaene]-3'-carboxylate | | Authors: | Igareta, N.V, Ward, T.R. | | Deposit date: | 2022-08-14 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | streptavidin mutant S112I with an iridium catalyst for CH activation
To Be Published
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6JC9
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7AM6
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8AAA
 | | Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Spike protein S1, Stapled peptide | | Authors: | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | | Deposit date: | 2022-06-30 | | Release date: | 2023-06-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2.
Nat Commun, 14, 2023
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7MOT
 | | Structure of HDAC2 in complex with an inhibitor (compound 9) | | Descriptor: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7R6Z
 | | OXA-48 bound by Compound 3.3 | | Descriptor: | 1,2-ETHANEDIOL, 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid, Beta-lactamase, ... | | Authors: | Taylor, D.M, Hu, L, Prasad, B.V.V, Sankaran, B, Palzkill, T. | | Deposit date: | 2021-06-24 | | Release date: | 2021-12-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Unique Diacidic Fragments Inhibit the OXA-48 Carbapenemase and Enhance the Killing of Escherichia coli Producing OXA-48.
Acs Infect Dis., 7, 2021
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7AM8
 | | Crystal structure of Omniligase mutant W189F | | Descriptor: | ACRYLIC ACID, CHLORIDE ION, HISTIDINE, ... | | Authors: | Rozeboom, H.J, Janssen, D.J. | | Deposit date: | 2020-10-08 | | Release date: | 2021-02-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | From thiol-subtilisin to omniligase: Design and structure of a broadly applicable peptide ligase.
Comput Struct Biotechnol J, 19, 2021
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8SDD
 | | Crystal structure of fluoroacetate dehalogenase Daro3835 H274N mutant with D107-glycolyl intermediate | | Descriptor: | Alpha/beta hydrolase fold protein | | Authors: | Stogios, P.J, Skarina, T, Khusnutdinova, A, Iakounine, A, Savchenko, A. | | Deposit date: | 2023-04-06 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insights into hydrolytic defluorination of difluoroacetate by microbial fluoroacetate dehalogenases.
Febs J., 290, 2023
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7AM4
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7AM7
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8SSH
 | | MtrR from Neisseria gonorrhoeae bound to Ethinyl Estradiol | | Descriptor: | Ethinyl estradiol, HTH-type transcriptional regulator MtrR, PHOSPHATE ION | | Authors: | Hooks, G.M, Brennan, R.G. | | Deposit date: | 2023-05-08 | | Release date: | 2024-02-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Hormonal steroids induce multidrug resistance and stress response genes in Neisseria gonorrhoeae by binding to MtrR.
Nat Commun, 15, 2024
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7MOZ
 | | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25) | | Descriptor: | (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name), CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.543 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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7AQF
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8SY2
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7ALM
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6JEY
 | | Covalent bond formation between ynone moiety of synthetic fatty acid and hPPARg-LBD | | Descriptor: | (9Z,12Z,15Z,18Z,21Z)-5-oxidanylidenetetracosa-9,12,15,18,21-pentaen-6-ynoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Kojima, H, Yamamoto, K, Itoh, T. | | Deposit date: | 2019-02-07 | | Release date: | 2020-02-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Cyclization Reaction-Based Turn-on Probe for Covalent Labeling of Target Proteins.
Cell Chem Biol, 27, 2020
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7MOS
 | | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4) | | Descriptor: | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.704 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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6J83
 | | Crystal structure of TleB with NMVT | | Descriptor: | Cytochrome P-450, N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Fei, H, Mori, T, Abe, I. | | Deposit date: | 2019-01-18 | | Release date: | 2019-08-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular basis for the P450-catalyzed C-N bond formation in indolactam biosynthesis.
Nat.Chem.Biol., 15, 2019
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7MOX
 | | Structure of HDAC2 in complex with an inhibitor (compound 14) | | Descriptor: | (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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8ARF
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