8TDQ
 
 | | SFX-XFEL structure of CYP121 cocrystallized with substrate cYY | | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | | Deposit date: | 2023-07-04 | | Release date: | 2023-11-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121.
J.Am.Chem.Soc., 145, 2023
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4TU6
 | | Crystal structure of apo ATAD2A bromodomain with N1064 alternate conformation | | Descriptor: | ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Poncet-Montange, G, Zhan, Y, Bardenhagen, J, Petrocchi, A, Leo, E, Shi, X, Lee, G, Leonard, P, Geck Do, M, Cardozo, M, Palmer, W, Andersen, J, Jones, P, Ladbury, J. | | Deposit date: | 2014-06-23 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
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8TSB
 | | Human PI3K p85alpha/p110alpha bound to compound 2 | | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.53 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8T86
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8TDP
 | | Time-resolved SFX-XFEL crystal structure of CYP121 bound with cYY reacted with peracetic acid for 200 milliseconds | | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, HYDROGEN PEROXIDE, Mycocyclosin synthase, ... | | Authors: | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | | Deposit date: | 2023-07-04 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121.
J.Am.Chem.Soc., 145, 2023
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3PIG
 | | beta-fructofuranosidase from Bifidobacterium longum | | Descriptor: | Beta-fructofuranosidase, CHLORIDE ION | | Authors: | Bujacz, A, Bujacz, G, Redzynia, I, Krzepkowska-Jedrzejczak, M, Bielecki, S. | | Deposit date: | 2010-11-06 | | Release date: | 2011-04-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal structures of the apo form of beta-fructofuranosidase from Bifidobacterium longum and its complex with fructose
Febs J., 278, 2011
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8TSC
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 3 | | Descriptor: | (1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.62 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS7
 | | Human PI3K p85alpha/p110alpha | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS9
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 1 | | Descriptor: | 5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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4TU4
 | | Crystal structure of ATAD2A bromodomain complexed with 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoicacid | | Descriptor: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid, ATPase family AAA domain-containing protein 2, CHLORIDE ION, ... | | Authors: | Poncet-Montange, G, Zhan, Y, Bardenhagen, J, Petrocchi, A, Leo, E, Shi, X, Lee, G, Leonard, P, Geck Do, M, Cardozo, M, Palmer, W, Andersen, J, Jones, P, Ladbury, J. | | Deposit date: | 2014-06-23 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
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5NOC
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4RTF
 | | Crystal structure of molecular chaperone DnaK from Mycobacterium tuberculosis H37Rv | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK, TETRAETHYLENE GLYCOL | | Authors: | Filippova, E.V, Minasov, G, Kiryukhina, O, Endres, M, Babnigg, G, Rubin, E, Sacchettini, J, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG), Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors (MTBI) | | Deposit date: | 2014-11-14 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Crystal structure of molecular chaperone DnaK from Mycobacterium tuberculosis H37Rv
To be Published
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4RUE
 | | Human K2P4.1 (TRAAK) potassium channel, G124I mutant | | Descriptor: | POTASSIUM ION, Potassium channel subfamily K member 4 | | Authors: | Lolicato, M, Minor, D.L.Jr. | | Deposit date: | 2014-11-19 | | Release date: | 2014-12-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Transmembrane Helix Straightening and Buckling Underlies Activation of Mechanosensitive and Thermosensitive K2P Channels.
Neuron, 84, 2014
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4RLV
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3D77
 | | Crystal structure of a pheromone binding protein mutant D35N, from Apis mellifera, soaked at pH 4.0 | | Descriptor: | 1,2-ETHANEDIOL, N-BUTYL-BENZENESULFONAMIDE, Pheromone-binding protein ASP1, ... | | Authors: | Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. | | Deposit date: | 2008-05-20 | | Release date: | 2009-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Queen bee pheromone binding protein pH-induced domain swapping favors pheromone release
J.Mol.Biol., 390, 2009
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5NVV
 | | pVHL:EloB:EloC in complex with (2S,4R)-4-hydroxy-1-((S)-2-(2-hydroxyacetamido)-3,3-dimethylbutanoyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 3) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(2-oxidanylethanoylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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5NW2
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-3,3-dimethyl-2-(oxetane-3-carboxamido)butanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 19) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Soares, P, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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4TOH
 | | 1.80A resolution structure of Iron Bound BfrB (C89S, K96C) from Pseudomonas aeruginosa | | Descriptor: | Bacterioferritin, FE (II) ION, POTASSIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Yao, H, Kumar, R, Eshelman, K, Rivera, M. | | Deposit date: | 2014-06-05 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.
Biochemistry, 54, 2015
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4S38
 | | IspG in complex MEcPP | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE, 4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase, ... | | Authors: | Quitterer, F, Frank, A, Wang, K, Guodong, R, O'Dowd, B, Li, J, Guerra, F, Abdel-Azeim, S, Bacher, A, Eppinger, J, Oldfield, E, Groll, M. | | Deposit date: | 2015-01-26 | | Release date: | 2015-04-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Atomic-Resolution Structures of Discrete Stages on the Reaction Coordinate of the [Fe4S4] Enzyme IspG (GcpE).
J.Mol.Biol., 427, 2015
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3Q0W
 | | ETHR From mycobacterium tuberculosis in complex with compound BDM33066 | | Descriptor: | (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one, GLYCEROL, HTH-type transcriptional regulator EthR | | Authors: | Flipo, M, Desrose, M, Dirie, B, Carette, X, Leroux, F, Lens, Z, Rucktooa, P, Piveteau, C, Demirkaya, F, Locht, C, Villeret, V, Christophe, T, Jeon, H.K, Brodin, P, Deprez, B, Baulard, A, Willand, N. | | Deposit date: | 2010-12-16 | | Release date: | 2011-12-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands.
Nucleic Acids Res., 40, 2012
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3CXU
 | | Structure of a Y149F mutant of epoxide hydrolase from Solanum tuberosum | | Descriptor: | Epoxide hydrolase, TETRAETHYLENE GLYCOL | | Authors: | Naworyta, A, Mowbray, S.L, Widersten, M, Thomaeus, A. | | Deposit date: | 2008-04-25 | | Release date: | 2008-07-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Removal of distal protein-water hydrogen bonds in a plant epoxide hydrolase increases catalytic turnover but decreases thermostability
Protein Sci., 17, 2008
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8TIB
 | | Cryo-EM of tri-pilus from S. islandicus REY15A | | Descriptor: | DUF973 family protein | | Authors: | Eastep, G.N, Liu, J, Rich-New, S.T, Egelman, E.H, Krupovic, M, Wang, F. | | Deposit date: | 2023-07-19 | | Release date: | 2024-01-10 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.47 Å) | | Cite: | Two distinct archaeal type IV pili structures formed by proteins with identical sequence.
Nat Commun, 15, 2024
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4TO9
 | | 2.0A resolution structure of BfrB (N148L) from Pseudomonas aeruginosa | | Descriptor: | Bacterioferritin, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lovell, S, Battaile, K.P, Yao, H, Kumar, R, Eshelman, K, Rivera, M. | | Deposit date: | 2014-06-05 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.
Biochemistry, 54, 2015
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8TIF
 | | Cryo-EM of mono-pilus from S. islandicus REY15A | | Descriptor: | DUF973 family protein | | Authors: | Eastep, G.N, Liu, J, Rich-New, S.T, Egelman, E.H, Krupovic, M, Wang, F. | | Deposit date: | 2023-07-19 | | Release date: | 2024-01-10 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.89 Å) | | Cite: | Two distinct archaeal type IV pili structures formed by proteins with identical sequence.
Nat Commun, 15, 2024
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4TQ4
 | | Structure of a UbiA homolog from Archaeoglobus fulgidus bound to DMAPP and Mg2+ | | Descriptor: | DIMETHYLALLYL DIPHOSPHATE, MAGNESIUM ION, prenyltransferase | | Authors: | Huang, H, Levin, E.J, Bai, Y, Zhou, M, New York Consortium on Membrane Protein Structure (NYCOMPS) | | Deposit date: | 2014-06-10 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5025 Å) | | Cite: | Structure of a Membrane-Embedded Prenyltransferase Homologous to UBIAD1.
Plos Biol., 12, 2014
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