4W84
 
 | | Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from ruminal metagenomic library, in the native form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase | | Authors: | Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T. | | Deposit date: | 2014-08-22 | | Release date: | 2015-03-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family.
Biochemistry, 54, 2015
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4UTO
 | | Crystal structure of pneumococcal surface antigen PsaA D280N in the Cd-bound, open state | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CADMIUM ION, MANGANESE ABC TRANSPORTER SUBSTRATE-BINDING LIPOPROTEIN | | Authors: | Luo, Z, Counago, R.M, Maher, M, Kobe, B. | | Deposit date: | 2014-07-22 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Dysregulation of transition metal ion homeostasis is the molecular basis for cadmium toxicity in Streptococcus pneumoniae.
Nat Commun, 6, 2015
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7QIQ
 | | CRYSTAL STRUCTURE OF THE P1 aminobutanoic acid (ABU) BPTI MUTANT- BOVINE CHYMOTRYPSIN COMPLEX | | Descriptor: | Chymotrypsin A chain A, Chymotrypsin A chain B, Chymotrypsin A chain C, ... | | Authors: | Dimos, N, Leppkes, J, Koksch, B, Wahl, M.C, Loll, B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fluorine-induced polarity increases inhibitory activity of BPTI towards chymotrypsin.
Rsc Chem Biol, 3, 2022
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7QIR
 | | CRYSTAL STRUCTURE OF THE P1 monofluorethylglycine(MfeGly) BPTI MUTANT- BOVINE CHYMOTRYPSIN COMPLEX | | Descriptor: | Chymotrypsin A chain A, Chymotrypsin A chain B, Chymotrypsin A chain C, ... | | Authors: | Dimos, N, Leppkes, J, Koksch, B, Wahl, M.C, Loll, B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fluorine-induced polarity increases inhibitory activity of BPTI towards chymotrypsin.
Rsc Chem Biol, 3, 2022
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8HJB
 | | Crystal structure of Pseudomonas aeruginosa PvrA with coenzyme A | | Descriptor: | COENZYME A, TetR family transcriptional regulator | | Authors: | Liang, H, Bartlam, M. | | Deposit date: | 2022-11-23 | | Release date: | 2023-02-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Regulatory and structural mechanisms of PvrA-mediated regulation of the PQS quorum-sensing system and PHA biosynthesis in Pseudomonas aeruginosa.
Nucleic Acids Res., 51, 2023
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6QAA
 | | Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(2-cycloheptylethyl)-3-(1H-indol-3-yl)propanamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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7QIS
 | | CRYSTAL STRUCTURE OF THE P1 difluoroethylglycine (DfeGly) BPTI MUTANT- BOVINE CHYMOTRYPSIN COMPLEX | | Descriptor: | Chymotrypsin A chain A, Chymotrypsin A chain B, Chymotrypsin A chain C, ... | | Authors: | Dimos, N, Leppkes, J, Koksch, B, Wahl, M.C, Loll, B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Fluorine-induced polarity increases inhibitory activity of BPTI towards chymotrypsin.
Rsc Chem Biol, 3, 2022
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7QIT
 | | CRYSTAL STRUCTURE OF THE P1 trifluoroethylglycine (TfeGly) BPTI MUTANT- BOVINE CHYMOTRYPSIN COMPLEX | | Descriptor: | Chymotrypsin A chain A, Chymotrypsin A chain B, Chymotrypsin A chain C, ... | | Authors: | Dimos, N, Leppkes, J, Koksch, B, Wahl, M.C, Loll, B. | | Deposit date: | 2021-12-15 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Fluorine-induced polarity increases inhibitory activity of BPTI towards chymotrypsin.
Rsc Chem Biol, 3, 2022
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8PN3
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8PXA
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4V2T
 | | Membrane embedded pleurotolysin pore with 13 fold symmetry | | Descriptor: | PLEUROTOLYSIN A, PLEUROTOLYSIN B | | Authors: | Lukoyanova, N, Kondos, S.C, Farabella, I, Law, R.H.P, Reboul, C.F, Caradoc-Davies, T.T, Spicer, B.A, Kleifeld, O, Perugini, M, Ekkel, S, Hatfaludi, T, Oliver, K, Hotze, E.M, Tweten, R.K, Whisstock, J.C, Topf, M, Dunstone, M.A, Saibil, H.R. | | Deposit date: | 2014-10-15 | | Release date: | 2015-02-18 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (11 Å) | | Cite: | Conformational Changes During Pore Formation by the Perforin-Related Protein Pleurotolysin.
Plos Biol., 13, 2015
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4PB0
 | | Structure of the Fab fragment of the anti-Francisella tularensis GroEL antibody Ab53 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Ab53 heavy chain, Ab53 light chain, ... | | Authors: | Lu, Z, Rynkiewicz, M.J, Seaton, B.A, Sharon, J. | | Deposit date: | 2014-04-10 | | Release date: | 2014-07-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | B-Cell Epitopes in GroEL of Francisella tularensis.
Plos One, 9, 2014
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5IE1
 | | Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide | | Descriptor: | 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Jordan, J.B, Whittington, D.A, Bartberger, M.D, Sickmier, E.A, Chen, K, Cheng, Y, Judd, T. | | Deposit date: | 2016-02-24 | | Release date: | 2016-03-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.298 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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6S69
 | | Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | | Descriptor: | 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid, MYRISTIC ACID, Transcriptional enhancer factor TEF-4 | | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | | Deposit date: | 2019-07-02 | | Release date: | 2020-07-22 | | Last modified: | 2022-02-02 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors.
Eur.J.Med.Chem., 226, 2021
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6S0F
 | | Crystal structure of an inverting family GH156 exosialidase from uncultured bacterium pG7 in complex with 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, GLYCEROL, ... | | Authors: | Bule, P, Blagova, E, Chuzel, L, Taron, C.H, Davies, G.J. | | Deposit date: | 2019-06-14 | | Release date: | 2019-11-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inverting family GH156 sialidases define an unusual catalytic motif for glycosidase action.
Nat Commun, 10, 2019
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6S64
 | | Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | | Descriptor: | 3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid, MYRISTIC ACID, PALMITIC ACID, ... | | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | | Deposit date: | 2019-07-02 | | Release date: | 2020-07-22 | | Last modified: | 2022-02-02 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors.
Eur.J.Med.Chem., 226, 2021
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8ACS
 | | Crystal structure of FMO from Janthinobacterium svalbardensis | | Descriptor: | DI(HYDROXYETHYL)ETHER, FAD-dependent oxidoreductase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Polidori, N, Galuska, P, Gruber, K. | | Deposit date: | 2022-07-06 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A Cold-Active Flavin-Dependent Monooxygenase from Janthinobacterium svalbardensis Unlocks Applications of Baeyer-Villiger Monooxygenases at Low Temperature.
Acs Catalysis, 13, 2023
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4V1L
 | | High resolution structure of a novel carbohydrate binding module from glycoside hydrolase family 9 (Cel9A) from Ruminococcus flavefaciens FD-1 | | Descriptor: | CARBOHYDRATE BINDING MODULE, GLYCEROL, HEXAETHYLENE GLYCOL, ... | | Authors: | Venditto, I, Goyal, A, Thompson, A, Ferreira, L.M.A, Fontes, C.M.G.A, Najmudin, S. | | Deposit date: | 2014-09-29 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Complexity of the Ruminococcus Flavefaciens Cellulosome Reflects an Expansion in Glycan Recognition.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6SMF
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6T0J
 | | Crystal structure of CYP124 in complex with SQ109 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, GLYCEROL, ... | | Authors: | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Hydroxylation of Antitubercular Drug Candidate, SQ109, by Mycobacterial Cytochrome P450.
Int J Mol Sci, 21, 2020
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6SXY
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6SYA
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5UG9
 | | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | | Authors: | Gajiwala, K.S, Ferre, R.A. | | Deposit date: | 2017-01-07 | | Release date: | 2017-03-22 | | Last modified: | 2018-10-10 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
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4R72
 | | Structure of the periplasmic binding protein AfuA from Actinobacillus pleuropneumoniae (apo form) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ABC-type Fe3+ transport system, periplasmic component, ... | | Authors: | Sit, B, Calmettes, C, Moraes, T.F. | | Deposit date: | 2014-08-26 | | Release date: | 2015-08-12 | | Last modified: | 2015-09-02 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Active Transport of Phosphorylated Carbohydrates Promotes Intestinal Colonization and Transmission of a Bacterial Pathogen.
Plos Pathog., 11, 2015
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6PRD
 | | S. aureus dihydrofolate reductase co-crystallized with para-methoxyphenyl-dimethyoxydihydropthalazine inhibitor and NADP(H) | | Descriptor: | 3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one, Dihydrofolate reductase, GLYCEROL, ... | | Authors: | Bourne, C.R, Thomas, L.M. | | Deposit date: | 2019-07-10 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase.
Eur.J.Med.Chem., 200, 2020
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