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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6QKK
 | | Aplysia californica AChBP in complex with 2-Fluoro-(carbamoylpyridinyl)deschloroepibatidine analogue (1) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide, ... | | Authors: | Davis, S, Bueno, R.V, Dawson, A, Hunter, W.N. | | Deposit date: | 2019-01-29 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Interactions between 2'-fluoro-(carbamoylpyridinyl)deschloroepibatidine analogues and acetylcholine-binding protein inform on potent antagonist activity against nicotinic receptors
Acta Crystallogr.,Sect.D, 78, 2022
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8ROP
 | | Crystal structure of HLA B*18:01 in complex with QEIRTFSF, an 8-mer epitope from Influenza A | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Murdolo, L.D, Maddumage, J.C, Gras, S. | | Deposit date: | 2024-01-12 | | Release date: | 2024-05-08 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Characterisation of novel influenza-derived HLA-B*18:01-restricted epitopes.
Clin Transl Immunology, 13, 2024
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8ARW
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1076402) | | Descriptor: | 14-3-3 protein sigma, Estrogen receptor, MAGNESIUM ION, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-17 | | 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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8AR5
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1080265) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-1-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-2-yl]ethanone, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-15 | | 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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5V3P
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5ESM
 | | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) T322I 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 Å) | | Cite: | Structures of lanosterol 14-alpha demethylase mutants.
To Be Published
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7K8P
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6G86
 | | Structure of Cdc14 bound to SIC1 PxL motif | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, ... | | Authors: | Mouilleron, S, Kataria, M, Uhlmann, F. | | Deposit date: | 2018-04-07 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | A PxL motif promotes timely cell cycle substrate dephosphorylation by the Cdc14 phosphatase.
Nat. Struct. Mol. Biol., 25, 2018
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6C8Z
 | | Last common ancestor of ADP-dependent phosphofructokinases from Methanosarcinales | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADP-dependent phosphofructokinase, MAGNESIUM ION, ... | | Authors: | Castro-Fernandez, V, Gonzalez-Ordenes, F, Munoz, S, Fuentes, N, Leonardo, D, Fuentealba, M, Herrera-Morande, A, Maturana, P, Villalobos, P, Garratt, R. | | Deposit date: | 2018-01-25 | | Release date: | 2018-02-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | ADP-Dependent Kinases From the Archaeal OrderMethanosarcinalesAdapt to Salt by a Non-canonical Evolutionarily Conserved Strategy.
Front Microbiol, 9, 2018
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8ARY
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1080273) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-17 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.45 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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5EP9
 | | Crystal structure of the non-heme alpha ketoglutarate dependent epimerase SnoN from nogalamycin biosynthesis | | Descriptor: | 2-OXOGLUTARIC ACID, ACETATE ION, FE (III) ION, ... | | Authors: | Selvaraj, B, Lindqvist, Y, Niiranen, L, Siitonen, V, Metsa-Ketela, M, Schneider, G. | | Deposit date: | 2015-11-11 | | Release date: | 2016-05-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Divergent non-heme iron enzymes in the nogalamycin biosynthetic pathway.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6QFS
 | | Chargeless variant of the Cellulose-binding domain from Cellulomonas fimi | | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, ... | | Authors: | Young, D.R, Hoejgaard, C, Messens, J, Winther, J.R. | | Deposit date: | 2019-01-10 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Charge Interactions in a Highly Charge-depleted Protein
J.Am.Chem.Soc., 2021
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6K0U
 | | Catalytic domain of GH87 alpha-1,3-glucanase D1068A in complex with tetrasaccharides | | Descriptor: | Alpha-1,3-glucanase, CALCIUM ION, SULFATE ION, ... | | Authors: | Itoh, T, Intuy, R, Suyotha, W, Hayashi, J, Yano, S, Makabe, K, Wakayama, M, Hibi, T. | | Deposit date: | 2019-05-07 | | Release date: | 2019-12-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural insights into substrate recognition and catalysis by glycoside hydrolase family 87 alpha-1,3-glucanase from Paenibacillus glycanilyticus FH11.
Febs J., 287, 2020
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6FVZ
 | | Crystal structure of human monoamine oxidase B (MAO B) in complex with dimethylphenyl-chromone-carboxamide | | Descriptor: | Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Reis, J, Manzella, N, Cagide, F, Mialet-Perez, J, Uriarte, E, Parini, A, Borges, F, Binda, C. | | Deposit date: | 2018-03-05 | | Release date: | 2018-04-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Tight-Binding Inhibition of Human Monoamine Oxidase B by Chromone Analogs: A Kinetic, Crystallographic, and Biological Analysis.
J. Med. Chem., 61, 2018
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8ARO
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1080291) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-17 | | 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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7QAN
 | | Cytochrome P450 Enzyme AbyV | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Parnell, A.E, Back, C.R, Race, P.R. | | Deposit date: | 2021-11-17 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | The Role of Cytochrome P450 AbyV in the Final Stages of Abyssomicin C Biosynthesis.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7K95
 | | Crystal structure of human CPSF30 in complex with hFip1 | | Descriptor: | Isoform 2 of Cleavage and polyadenylation specificity factor subunit 4, Pre-mRNA 3'-end-processing factor FIP1, ZINC ION | | Authors: | Hamilton, K, Tong, L. | | Deposit date: | 2020-09-28 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular mechanism for the interaction between human CPSF30 and hFip1.
Genes Dev., 34, 2020
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6ZE0
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8ROO
 | | Crystal structure of HLA B*18:01 in complex with YERMCNIL, an 8-mer epitope from Influenza A | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, Influenza A derived peptide/Nucleoprotein, ... | | Authors: | Murdolo, L.D, Maddumage, J.C, Gras, S. | | Deposit date: | 2024-01-11 | | Release date: | 2024-05-08 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Characterisation of novel influenza-derived HLA-B*18:01-restricted epitopes.
Clin Transl Immunology, 13, 2024
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6K05
 | | Crystal structure of BRD2(BD1)with ligand BY27 bound | | Descriptor: | (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2 | | Authors: | Lu, T, Lu, W, Chen, D, Zhao, Y, Luo, C. | | Deposit date: | 2019-05-05 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.935 Å) | | Cite: | Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins.
Eur.J.Med.Chem., 182, 2019
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7QAD
 | | Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 1,4-Oxazepane hydrochloride | | Descriptor: | 1,4-oxazepane, Cholinephosphate cytidylyltransferase, Guanidinium | | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.-F. | | Deposit date: | 2021-11-16 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors.
To Be Published
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6C9J
 | | AMP-activated protein kinase bound to pharmacological activator R734 | | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ... | | Authors: | Yan, Y, Zhou, X.E, Novick, S, Shaw, S.J, Li, Y, Brunzelle, J.S, Hitoshi, Y, Griffin, P.R, Xu, H.E, Melcher, K. | | Deposit date: | 2018-01-26 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structures of AMP-activated protein kinase bound to novel pharmacological activators in phosphorylated, non-phosphorylated, and nucleotide-free states.
J. Biol. Chem., 294, 2019
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8ATR
 | | Small molecular stabilizer for C-RAF (pS259) and 14-3-3 (1075297) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide, CHLORIDE ION, ... | | Authors: | Visser, E.J, Overmans, M.J.A.M, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-24 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 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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6QGE
 | | Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer | | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | | Authors: | Manzoni, F, Verteramo, M.L, Oksanen, E, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-01-11 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding.
J. Am. Chem. Soc., 141, 2019
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