PDB: 66833 resultsInfo pagesStatus searchChemie searchBIRD

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7WPN	Methionyl-tRNA synthetase from Staphylococcus aureus complexed with a phenylbenzimidazole inhibitor and ATP Descriptor: (phenylmethyl) N-[(2R)-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate, 1,2-ETHANEDIOL, ACETIC ACID, ... Authors: Yi, J, Cai, Z, Qiu, H, Lu, F, Chen, B, Luo, Z, Gu, Q, Xu, J, Zhou, H. Deposit date: 2022-01-24 Release date: 2022-04-27 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Fragment screening and structural analyses highlight the ATP-assisted ligand binding for inhibitor discovery against type 1 methionyl-tRNA synthetase. Nucleic Acids Res., 50, 2022
5N4E	Prolyl oligopeptidase B from Galerina marginata bound to 35mer hydrolysis and macrocyclization substrate - H698A mutant Descriptor: Alpha-amanitin proprotein, GLYCEROL, Prolyl oligopeptidase Authors: Czekster, C.M, McMahon, S.A, Ludewig, H, Naismith, J.H. Deposit date: 2017-02-10 Release date: 2017-11-01 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Characterization of a dual function macrocyclase enables design and use of efficient macrocyclization substrates. Nat Commun, 8, 2017
5JN8	Crystal Structure for the complex of human carbonic anhydrase IV and acetazolamide Descriptor: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, ACETATE ION, Carbonic anhydrase 4, ... Authors: Chen, Z, Waheed, A, Di Cera, E, Sly, W.S. Deposit date: 2016-04-29 Release date: 2017-05-03 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV. Eur. Biophys. J., 47, 2018
5D3Z	Crystal structure of the thioesterase domain of deoxyerythronolide B synthase in complex with a small phosphonate inhibitor Descriptor: CALCIUM ION, Erythronolide synthase, modules 5 and 6, ... Authors: Bergeret, F, Argyropoulos, P, Boddy, C.N, Schmeing, T.M. Deposit date: 2015-08-06 Release date: 2015-12-09 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Towards a characterization of the structural determinants of specificity in the macrocyclizing thioesterase for deoxyerythronolide B biosynthesis. Biochim.Biophys.Acta, 1860, 2015
5N0W	Crystal structure of OphA-DeltaC6 mutant R72A in complex with SAM Descriptor: GLYCEROL, Peptide N-methyltransferase, S-ADENOSYLMETHIONINE Authors: Song, H, Naismith, J.H. Deposit date: 2017-02-03 Release date: 2018-02-14 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.93 Å) Cite: A molecular mechanism for the enzymatic methylation of nitrogen atoms within peptide bonds. Sci Adv, 4, 2018
5NNS	Crystal structure of HiLPMO9B Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACRYLIC ACID, COPPER (II) ION, ... Authors: Dimarogona, M, Sandgren, M. Deposit date: 2017-04-10 Release date: 2018-05-16 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Structural and molecular dynamics studies of a C1-oxidizing lytic polysaccharide monooxygenase from Heterobasidion irregulare reveal amino acids important for substrate recognition. FEBS J., 285, 2018
7XQC	Crystal structure of N-terminal domain of Rv2908c fused with Maltose Binding Protein (MBP) Descriptor: DI(HYDROXYETHYL)ETHER, Fusion protein of Maltose-binding periplasmic protein and RNA-binding protein KhpA Authors: Thakur, K.G, Singh, A, Kapoor, S, Deep, A. Deposit date: 2022-05-07 Release date: 2023-05-17 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Crystal structure of N-terminal domain of Rv2908c fused with Maltose Binding Protein (MBP) To Be Published
5N27	X-ray structure of human heavy chain ferritin (apo form) Descriptor: CHLORIDE ION, Ferritin heavy chain, MAGNESIUM ION Authors: Ferraro, G, Merlino, A. Deposit date: 2017-02-07 Release date: 2017-08-02 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.74 Å) Cite: Cisplatin Binding Sites in Human H-Chain Ferritin. Inorg Chem, 56, 2017
5NJ1	The X-ray structure of the adduct formed in the reaction between hen egg white lysozyme and arsenoplatin-1 Descriptor: 1,2-ETHANEDIOL, Lysozyme C, NITRATE ION, ... Authors: Ferraro, G, Merlino, A. Deposit date: 2017-03-27 Release date: 2018-05-16 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Arsenoplatin-1 Is a Dual Pharmacophore Anticancer Agent. J.Am.Chem.Soc., 141, 2019
5J16	Crystal structure of Inositol monophosphate bound SaIMPase-II Descriptor: CALCIUM ION, D-MYO-INOSITOL-1-PHOSPHATE, Inositol monophosphatase family protein, ... Authors: Dutta, A, Bhattacharyya, S, Das, A.K. Deposit date: 2016-03-29 Release date: 2017-02-08 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Crystal structure of Inositol monophosphate bound SaIMPase-II To Be Published
5IQF	Aminoglycoside Phosphotransferase (2'')-Ia (CTD of APH(6')-Ie/APH(2'')-Ia) in complex with GDP and Magnesium Descriptor: Bifunctional AAC/APH, CHLORIDE ION, GLYCEROL, ... Authors: Caldwell, S.J, Berghuis, A.M. Deposit date: 2016-03-10 Release date: 2016-05-25 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.35 Å) Cite: Antibiotic Binding Drives Catalytic Activation of Aminoglycoside Kinase APH(2)-Ia. Structure, 24, 2016
7VQM	GH2 beta-galacturonate AqGalA in complex with galacturonide Descriptor: CHLORIDE ION, GH2 beta-galacturonate AqGalA, beta-D-galactopyranuronic acid Authors: Yang, J. Deposit date: 2021-10-20 Release date: 2021-11-24 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Structural and Biochemical Basis of a Marine Bacterial Glycoside Hydrolase Family 2 beta-Glycosidase with Broad Substrate Specificity Appl.Environ.Microbiol., 88, 2022
5N0S	Crystal structure of OphA-DeltaC6 mutant Y98A in complex with SAM Descriptor: MALONATE ION, Peptide N-methyltransferase, S-ADENOSYLMETHIONINE Authors: Song, H, Naismith, J.H. Deposit date: 2017-02-03 Release date: 2018-02-14 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.95 Å) Cite: A molecular mechanism for the enzymatic methylation of nitrogen atoms within peptide bonds. Sci Adv, 4, 2018
5O8V	Covalent Inhibitor 4a bound to the Lipid Pocket of p38alpha Mutant S251C Descriptor: Mitogen-activated protein kinase 14, ~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide Authors: Buehrmann, M, Rauh, D. Deposit date: 2017-06-14 Release date: 2017-09-06 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2 Å) Cite: Covalent Lipid Pocket Ligands Targeting p38 alpha MAPK Mutants. Angew. Chem. Int. Ed. Engl., 56, 2017
5DOG	Crystal structure of human carbonic anhydrase isozyme II with 2-(Benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)thio]benzene- sulfonamide Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide, BICINE, ... Authors: Smirnov, A, Manakova, E, Grazulis, S. Deposit date: 2015-09-11 Release date: 2016-09-28 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases. ChemMedChem, 12, 2017
6J0O	Crystal structure of CERT START domain in complex with compound SC1 Descriptor: 2-[4-[2-fluoranyl-5-[3-(6-methylpyridin-2-yl)-1~{H}-pyrazol-4-yl]phenyl]phenyl]sulfonylethanol, LIPID-TRANSFER PROTEIN CERT, UNKNOWN ATOM OR ION Authors: Suzuki, M, Nakao, N, Ueno, M, Sakai, S, Egawa, D, Hanzawa, H, Kawasaki, S, Kumagai, K, Kobayashi, S, Hanada, K. Deposit date: 2018-12-25 Release date: 2019-02-27 Last modified: 2024-03-27 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Natural ligand-nonmimetic inhibitors of the lipid-transfer protein CERT Commun Chem, 2019
5O8U	Covalent Inhibitor 4b bound to the Lipid Pocket of p38alpha Mutant S252C Descriptor: 4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one, Mitogen-activated protein kinase 14 Authors: Buehrmann, M, Rauh, D. Deposit date: 2017-06-14 Release date: 2017-09-06 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2 Å) Cite: Covalent Lipid Pocket Ligands Targeting p38 alpha MAPK Mutants. Angew. Chem. Int. Ed. Engl., 56, 2017
5DMU	Structure of the NHEJ polymerase from Methanocella paludicola Descriptor: 1,2-ETHANEDIOL, GLYCEROL, NHEJ Polymerase, ... Authors: Brissett, N.C, Bartlett, E.J, Doherty, A.J. Deposit date: 2015-09-09 Release date: 2015-10-07 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.949 Å) Cite: Molecular basis for DNA strand displacement by NHEJ repair polymerases. Nucleic Acids Res., 44, 2016
7YF6	Crystal structure of HIV-1 protease in complex with macrocyclic peptide Descriptor: MAGNESIUM ION, Macrocyclic Peptide, Protease Authors: Kusumoto, Y, Sato, S, Yamada, T, Kozono, I, Nakata, Z, Asada, N, Mitsuki, S, Wakasa-Morimoto, C, Tohru, M, Watanabe, A, Hayashi, K, Mikamiyama, H. Deposit date: 2022-07-07 Release date: 2022-11-02 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.01 Å) Cite: Highly Potent and Oral Macrocyclic Peptides as a HIV-1 Protease Inhibitor: mRNA Display-Derived Hit-to-Lead Optimization. Acs Med.Chem.Lett., 13, 2022
7YI7	Crystal structure of Human HPSE1 in complex with inhibitor Descriptor: (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid, Heparanase 50 kDa subunit, Heparanase 8 kDa subunit Authors: Mima, M, Fujimoto, N, Imai, Y. Deposit date: 2022-07-15 Release date: 2022-12-07 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Lead identification of novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid derivative as a potent heparanase-1 inhibitor. Bioorg.Med.Chem.Lett., 79, 2022
7Z8U	Catalytic subunit HisG R56A mutant from Psychrobacter arcticus ATPPRT (HisGZ) in complex with ATP and PRPP Descriptor: 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, ADENOSINE-5'-TRIPHOSPHATE, ATP phosphoribosyltransferase, ... Authors: Alphey, M.S, Fisher, G, da Silva, R.G. Deposit date: 2022-03-18 Release date: 2022-03-30 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2 Å) Cite: Allosteric rescue of catalytically impaired ATP phosphoribosyltransferase variants links protein dynamics to active-site electrostatic preorganisation. Nat Commun, 13, 2022
7YXV	Crystal structure of a tautomerase superfamily member form Acinetobacter baumanii Descriptor: Anthranilate synthase, CHLORIDE ION, NITRATE ION Authors: Pankov, G, Hunter, W.N. Deposit date: 2022-02-16 Release date: 2022-05-18 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (1.7 Å) Cite: The structure of a tautomerase superfamily member linked to the type VI secretion system of Acinetobacter baumannii. Acta Crystallogr.,Sect.F, 79, 2023
6YJM	Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with the Inhibitor GLPG1972 Descriptor: (5~{S})-5-[3-[(3~{S})-4-[3,5-bis(fluoranyl)phenyl]-3-methyl-piperazin-1-yl]-3-oxidanylidene-propyl]-5-cyclopropyl-imidazolidine-2,4-dione, A disintegrin and metalloproteinase with thrombospondin motifs 5, CALCIUM ION, ... Authors: Goepfert, A, Leonard, P, Triballeau, N, Fleury, D, Mollat, P, Lamers, M. Deposit date: 2020-04-03 Release date: 2021-04-14 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.25 Å) Cite: Discovery of GLPG1972/S201086, a Potent, Selective, and Orally Bioavailable ADAMTS-5 Inhibitor for the Treatment of Osteoarthritis. J.Med.Chem., 64, 2021
6UH8	Crystal structure of DAD2 N242I mutant Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Decreased Apical Dominance 2, GLYCEROL, ... Authors: Sharma, P, Hamiaux, C, Snowden, K.C. Deposit date: 2019-09-27 Release date: 2020-02-26 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.58 Å) Cite: Flexibility of the petunia strigolactone receptor DAD2 promotes its interaction with signaling partners. J.Biol.Chem., 295, 2020
6EB3	Structural and enzymatic characterization of an esterase from a metagenomic library Descriptor: 1,2-ETHANEDIOL, 1,3-dihydroxypropan-2-yl butanoate, 2-hydroxypropane-1,3-diyl dibutanoate, ... Authors: Guzzo, C.R, Carvalho, C.F, Teixeira, R.D, Farah, C.S. Deposit date: 2018-08-03 Release date: 2019-08-07 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.35 Å) Cite: Functional and Structural characterisation of an Esterase from Amazonian Dark Soil To Be Published

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