7A11
 
 | | LppS with covalent adduct derived from 1E | | Descriptor: | ACETATE ION, L,D-transpeptidase 2, propane-1-thiol | | Authors: | Schnell, R, Steiner, E.M. | | Deposit date: | 2020-08-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | N-Thio-beta-lactams targeting L,D-transpeptidase-2, with activity against drug-resistant strains of Mycobacterium tuberculosis.
Cell Chem Biol, 28, 2021
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6SCI
 | | Structure of AdhE form 1 | | Descriptor: | Aldehyde-alcohol dehydrogenase, FE (III) ION | | Authors: | Lovering, A.L, Bragginton, E. | | Deposit date: | 2019-07-24 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | High-resolution structure of the alcohol dehydrogenase domain of the bifunctional bacterial enzyme AdhE.
Acta Crystallogr.,Sect.F, 76, 2020
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7ABY
 | | Crystal structure of iLOV-Q489K mutant | | Descriptor: | ACETATE ION, FLAVIN MONONUCLEOTIDE, Phototropin-2 | | Authors: | Granzin, J, Batra-Safferling, R. | | Deposit date: | 2020-09-09 | | Release date: | 2021-04-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The molecular basis of spectral tuning in blue- and red-shifted flavin-binding fluorescent proteins.
J.Biol.Chem., 296, 2021
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6SD0
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7A0Z
 | | LppS with covalent adduct derived from 1b | | Descriptor: | L,D-transpeptidase 2, TRIS(HYDROXYETHYL)AMINOMETHANE, benzenethiol | | Authors: | Schnell, R, Steiner, E.M. | | Deposit date: | 2020-08-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | N-Thio-beta-lactams targeting L,D-transpeptidase-2, with activity against drug-resistant strains of Mycobacterium tuberculosis.
Cell Chem Biol, 28, 2021
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7A1C
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6SP0
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6SDX
 | | Salmonella ATPase InvC with ATP gamma S | | Descriptor: | ATP synthase, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Bernal, I, Roemermann, J, Flacht, L, Lunelli, M, Uetrecht, C, Kolbe, M. | | Deposit date: | 2019-07-29 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.645 Å) | | Cite: | Structural analysis of ligand-bound states of the Salmonella type III secretion system ATPase InvC.
Protein Sci., 28, 2019
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5LK9
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6SP6
 | | Ultra-high Resolution Crystal Structure of the CTX-M-15 Extended-Spectrum beta-Lactamase in Complex with Taniborbactam (VNRX-5133) | | Descriptor: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2019-08-31 | | Release date: | 2020-01-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Discovery of Taniborbactam (VNRX-5133): A Broad-Spectrum Serine- and Metallo-beta-lactamase Inhibitor for Carbapenem-Resistant Bacterial Infections.
J.Med.Chem., 63, 2020
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5LJN
 | | Structure of the HOIP PUB domain bound to SPATA2 PIM peptide | | Descriptor: | E3 ubiquitin-protein ligase RNF31, GLYCEROL, SULFATE ION, ... | | Authors: | Elliott, P.R, Komander, D. | | Deposit date: | 2016-07-18 | | Release date: | 2016-08-24 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | SPATA2 Links CYLD to LUBAC, Activates CYLD, and Controls LUBAC Signaling.
Mol.Cell, 63, 2016
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5LJY
 | | Structure of hantavirus envelope glycoprotein Gc in complex with scFv A5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT HEXAMMINE(III), Envelopment polyprotein, ... | | Authors: | Guardado-Calvo, P, Stettner, E, Jeffers, S.A, Rey, F.A. | | Deposit date: | 2016-07-20 | | Release date: | 2016-09-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Mechanistic Insight into Bunyavirus-Induced Membrane Fusion from Structure-Function Analyses of the Hantavirus Envelope Glycoprotein Gc.
Plos Pathog., 12, 2016
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6SGE
 | | Crystal structure of Human RHOB-GTP in complex with nanobody B6 | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Nanobody B6, ... | | Authors: | Soulie, S, Gence, R, Cabantous, S, Lajoie-Mazenc, I, Favre, G, Pedelacq, J.D. | | Deposit date: | 2019-08-04 | | Release date: | 2019-09-25 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A Targeted Protein Degradation Cell-Based Screening for Nanobodies Selective toward the Cellular RHOB GTP-Bound Conformation.
Cell Chem Biol, 26, 2019
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5LNV
 | | Crystal structure of Arabidopsis thaliana Pdx1-I320 complex from multiple crystals | | Descriptor: | (4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one, PHOSPHATE ION, Pyridoxal 5'-phosphate synthase subunit PDX1.3, ... | | Authors: | Rodrigues, M.J, Windeisen, V, Zhang, Y, Guedez, G, Weber, S, Strohmeier, M, Hanes, J.W, Royant, A, Evans, G, Sinning, I, Ealick, S.E, Begley, T.P, Tews, I. | | Deposit date: | 2016-08-06 | | Release date: | 2017-01-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Lysine relay mechanism coordinates intermediate transfer in vitamin B6 biosynthesis.
Nat. Chem. Biol., 13, 2017
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5LOQ
 | | Structure of coproheme bound HemQ from Listeria monocytogenes | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX, Putative heme-dependent peroxidase lmo2113, ... | | Authors: | Puehringer, D, Mlynek, G, Hofbauer, S, Djinovic-Carugo, K, Obinger, C. | | Deposit date: | 2016-08-09 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Hydrogen peroxide-mediated conversion of coproheme to heme b by HemQ-lessons from the first crystal structure and kinetic studies.
FEBS J., 283, 2016
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6ZOD
 | | Fusidic acid binding to the allosteric deep transmembrane domain binding pocket, TM7/TM8 groove, and TM1/TM2 groove of the fully induced AcrB T protomer | | Descriptor: | 1,2-ETHANEDIOL, DARPIN, DECANE, ... | | Authors: | Oswald, C, Tam, H.K, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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6SI5
 | | T. cruzi FPPS in complex with 1-methyl-5-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carbonyl)pyridin-2(1H)-one | | Descriptor: | 5-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylcarbonyl)-1-methyl-pyridin-2-one, Farnesyl diphosphate synthase, SULFATE ION | | Authors: | Petrick, J.K, Muenzker, L, Schleberger, C, Cornaciu, I, Clavel, D, Marquez, J.A, Jahnke, W. | | Deposit date: | 2019-08-08 | | Release date: | 2020-08-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Targeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery
Thesis, 2019
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5LPM
 | | Crystal structure of the bromodomain of human Ep300 bound to the inhibitor XDM3d | | Descriptor: | ACETATE ION, Histone acetyltransferase p300, ~{N}-[(1~{S},2~{S})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole -2-carboxamide | | Authors: | Huegle, M, Wohlwend, D, Gerhardt, S. | | Deposit date: | 2016-08-13 | | Release date: | 2017-08-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Beyond the BET Family: Targeting CBP/p300 with 4-Acyl Pyrroles.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5LPW
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6ZST
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 3-(3-methoxyquinoxalin-2-yl)propanoic acid | | Descriptor: | 3-(3-methoxyquinoxalin-2-yl)propanoic acid, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Fata, F, Silvestri, I, Williams, D.L, Angelucci, F. | | Deposit date: | 2020-07-16 | | Release date: | 2021-05-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments.
Acs Infect Dis., 7, 2021
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6SIS
 | | Crystal structure of macrocyclic PROTAC 1 in complex with the second bromodomain of human Brd4 and pVHL:ElonginC:ElonginB | | Descriptor: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | | Authors: | Hughes, S.J, Testa, A, Ciulli, A. | | Deposit date: | 2019-08-10 | | Release date: | 2019-12-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structure-Based Design of a Macrocyclic PROTAC.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6ZPN
 | | Crystal structure of Chaetomium thermophilum Raptor | | Descriptor: | WD_REPEATS_REGION domain-containing protein | | Authors: | Imseng, S, Boehm, R, Jakob, R.P, Hall, M.N, Hiller, S, Maier, T. | | Deposit date: | 2020-07-08 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | The dynamic mechanism of 4E-BP1 recognition and phosphorylation by mTORC1.
Mol.Cell, 81, 2021
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5LLO
 | | Crystal structure of human carbonic anhydrase isozyme XII with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hy-droxyethyl)sulfonyl]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2016-07-28 | | Release date: | 2017-08-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
PeerJ, 6, 2018
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6SSB
 | | syk in complex with compound 30 | | Descriptor: | Tyrosine-protein kinase SYK, ~{N}-[4-[5-[(dimethylamino)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-yl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)imidazo[1,5-a]pyridin-7-amine | | Authors: | Read, J.A. | | Deposit date: | 2019-09-06 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery of a Series of Potent, Selective and Orally Bioavailable SYK Inhibitors
To Be Published
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6ZOU
 | | Yeast 20S proteasome in complex with glidobactin-like natural product HB333 | | Descriptor: | 11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Zhao, L, Le Chapelain, C, Brachmann, A.O, Kaiser, M, Groll, M, Bode, H.B. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Activation, Structure, Biosynthesis and Bioactivity of Glidobactin-like Proteasome Inhibitors from Photorhabdus laumondii.
Chembiochem, 22, 2021
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