6QL9
 
 | | Structure of Fatty acid synthase complex from Saccharomyces cerevisiae at 2.9 Angstrom | | Descriptor: | 1,2-ETHANEDIOL, 4'-PHOSPHOPANTETHEINE, ACETATE ION, ... | | Authors: | Singh, K, Graf, B, Linden, A, Sautner, V, Urlaub, H, Tittmann, K, Stark, H, Chari, A. | | Deposit date: | 2019-01-31 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Discovery of a Regulatory Subunit of the Yeast Fatty Acid Synthase.
Cell, 180, 2020
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5ESH
 | | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) G73W mutant in complex with itraconazole | | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sagatova, A, Keniya, M.V, Wilson, R.K, Sabherwal, M, Tyndall, J.D.A, Monk, B.C. | | Deposit date: | 2015-11-16 | | Release date: | 2016-11-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Impact of Homologous Resistance Mutations from Pathogenic Yeast on Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase.
Antimicrob.Agents Chemother., 62, 2018
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5ESJ
 | | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) G464S mutant complexed with fluconazole | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sagatova, A, Keniya, M.V, Wilson, R.K, Sabherwal, M, Tyndall, J.D.A, Monk, B.C. | | Deposit date: | 2015-11-16 | | Release date: | 2016-11-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Impact of Homologous Resistance Mutations from Pathogenic Yeast on Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase.
Antimicrob.Agents Chemother., 62, 2018
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6QIL
 | | The complex structure of hsRosR-S1 (VNG0258H/RosR-S1) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA (28-MER), DNA binding protein, ... | | Authors: | Shaanan, B, Kutnowski, N. | | Deposit date: | 2019-01-21 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Specificity of protein-DNA interactions in hypersaline environment: structural studies on complexes of Halobacterium salinarum oxidative stress-dependent protein hsRosR.
Nucleic Acids Res., 47, 2019
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7K26
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5EO4
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8AIZ
 | | Mpro of SARS-CoV-2 in complex with the RK-68 inhibitor | | Descriptor: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide, CHLORIDE ION, Replicase polyprotein 1ab | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-07-27 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.992 Å) | | Cite: | Main Protease SARS-CoV-2 in complex with the inhibitor RK-68
To Be Published
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6FUB
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7K4Q
 | | Crystal structure of Kemp Eliminase HG3 in complex with the transition state analog 6-nitrobenzotriazole | | Descriptor: | 6-NITROBENZOTRIAZOLE, Endo-1,4-beta-xylanase, SULFATE ION | | Authors: | Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D. | | Deposit date: | 2020-09-16 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | How directed evolution reshapes the energy landscape in an enzyme to boost catalysis.
Science, 370, 2020
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5ESD
 | | Crystal Structure of M. tuberculosis MenD bound to ThDP and Mn2+ | | Descriptor: | 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, MANGANESE (II) ION, THIAMINE DIPHOSPHATE | | Authors: | Johnston, J.M, Jirgis, E.N.M, Bashiri, G, Bulloch, E.M.M, Baker, E.N. | | Deposit date: | 2015-11-16 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural Views along the Mycobacterium tuberculosis MenD Reaction Pathway Illuminate Key Aspects of Thiamin Diphosphate-Dependent Enzyme Mechanisms.
Structure, 24, 2016
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8ANF
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1074359) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[3-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]propyl]ethanamide, Estrogen receptor, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-08-05 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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7K4V
 | | Crystal structure of Kemp Eliminase HG3.17 | | Descriptor: | Endo-1,4-beta-xylanase, TETRAETHYLENE GLYCOL | | Authors: | Padua, R.A.P, Otten, R, Bunzel, A, Nguyen, V, Pitsawong, W, Patterson, M, Sui, S, Perry, S.L, Cohen, A.E, Hilvert, D, Kern, D. | | Deposit date: | 2020-09-16 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | How directed evolution reshapes the energy landscape in an enzyme to boost catalysis.
Science, 370, 2020
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6QJG
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7K5H
 | | 1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-66 | | Descriptor: | 4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Soldano, A, Punchi-Hewage, A, Meraz, K, Annor-Gyamfi, J.K, Yao, H, Bunce, R.A, Rivera, M. | | Deposit date: | 2020-09-16 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Small Molecule Inhibitors of the Bacterioferritin (BfrB)-Ferredoxin (Bfd) Complex Kill Biofilm-Embedded Pseudomonas aeruginosa Cells.
Acs Infect Dis., 7, 2021
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5ESK
 | | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) G464S mutant complexed with itraconazole | | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sagatova, A, Keniya, M.V, Wilson, R.K, Sabherwal, M, Tyndall, J.D.A, Monk, B.C. | | Deposit date: | 2015-11-16 | | Release date: | 2016-11-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Impact of Homologous Resistance Mutations from Pathogenic Yeast on Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase.
Antimicrob.Agents Chemother., 62, 2018
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7K6I
 | | Carbonic Anhydrase II complexed with 4-(2-(3-phenylureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Andring, J.T, Singh, S, McKenna, R. | | Deposit date: | 2020-09-20 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.406 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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6BZG
 | | Structure of S. cerevisiae Zip2:Spo16 complex, P212121 form | | Descriptor: | HEXAETHYLENE GLYCOL, Protein ZIP2, SULFATE ION, ... | | Authors: | Arora, K, Corbett, K.D. | | Deposit date: | 2017-12-23 | | Release date: | 2018-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | The conserved XPF:ERCC1-like Zip2:Spo16 complex controls meiotic crossover formation through structure-specific DNA binding.
Nucleic Acids Res., 47, 2019
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5UX0
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6QJR
 | | Crystal structure of a DNA dodecamer containing a tetramethylpyrrolinoxyl (nitroxide) spin label | | Descriptor: | DNA (5'-D(*CP*GP*CP*AP*AP*AP*AP*AP*AP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*TP*TP*TP*TP*TP*(5NO)P*GP*CP*G)-3') | | Authors: | Hardwick, J.S, Haugland, M.M, Ptchelkine, D, Brown, T, Anderson, E.E. | | Deposit date: | 2019-01-24 | | Release date: | 2020-02-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | 2'-Alkynyl spin-labelling is a minimally perturbing tool for DNA structural analysis.
Nucleic Acids Res., 48, 2020
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8AQC
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1080294) | | Descriptor: | 14-3-3 protein sigma, Estrogen receptor, MAGNESIUM ION, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-12 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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5V2X
 | | Ethylene forming enzyme in complex with manganese and 2-oxoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, MANGANESE (II) ION | | Authors: | Fellner, M, Martinez, S, Hu, J, Hausinger, R.P. | | Deposit date: | 2017-03-06 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.847 Å) | | Cite: | Structures and Mechanisms of the Non-Heme Fe(II)- and 2-Oxoglutarate-Dependent Ethylene-Forming Enzyme: Substrate Binding Creates a Twist.
J. Am. Chem. Soc., 139, 2017
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5ESL
 | | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) T322I mutant complexed with itraconazole | | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sagatova, A, Keniya, M.V, Wilson, R.K, Sabherwal, M, Tyndall, J.D.A, Monk, B.C. | | Deposit date: | 2015-11-16 | | Release date: | 2016-11-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structures of lanosterol 14-alpha demethylase mutants.
To Be Published
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8AQE
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1080295) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]ethanamide, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-12 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8RNH
 | | Crystal structure of HLA B*18:01 in complex with EEIEITTHF, an 9-mer epitope from Influenza A | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Murdolo, L.D, Maddumaage, J, Gras, S. | | Deposit date: | 2024-01-10 | | Release date: | 2024-05-08 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Characterisation of novel influenza-derived HLA-B*18:01-restricted epitopes.
Clin Transl Immunology, 13, 2024
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5V3D
 | | Crystal structure of fosfomycin resistance protein from Klebsiella pneumoniae with bound fosfomycin | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, FOSFOMYCIN, ... | | Authors: | Klontz, E, Guenther, S, Silverstein, Z, Sundberg, E. | | Deposit date: | 2017-03-07 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.539 Å) | | Cite: | Structure and Dynamics of FosA-Mediated Fosfomycin Resistance in Klebsiella pneumoniae and Escherichia coli.
Antimicrob. Agents Chemother., 61, 2017
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