PDB: 31489 resultsInfo pagesStatus searchChemie searchBIRD

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7PSF	Crystal Structure of a Class D Carbapenemase Complexed with Imipenem Descriptor: 1-BUTANOL, BROMIDE ION, Beta-lactamase, ... Authors: Zhou, Q, He, Y, Jin, Y. Deposit date: 2021-09-23 Release date: 2022-10-05 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.1 Å) Cite: An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity Acs Cent.Sci., 2023
8QT0	Crystal structure of human Sirt2 in complex with the super-slow substrate TNFn-3 Descriptor: 1,2-ETHANEDIOL, 3-dodecylsulfanyl-3-methyl-butanoic acid, DI(HYDROXYETHYL)ETHER, ... Authors: Friedrich, F, Kalbas, D, Meleshin, M, Einsle, O, Schutkowski, M, Jung, M. Deposit date: 2023-10-12 Release date: 2024-10-23 Method: X-RAY DIFFRACTION (1.85 Å) Cite: New Super-Slow Substrates as novel Sirtuin-Inhibitors To Be Published
7Z3K	Autotaxin in complex with orthosteric site-binder CpdA Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7alpha-hydroxycholesterol, CALCIUM ION, ... Authors: Salgado-Polo, F, Ford, P, Heckmann, B, Perrakis, A. Deposit date: 2022-03-02 Release date: 2023-01-25 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2 Å) Cite: Autotaxin facilitates selective LPA receptor signaling. Cell Chem Biol, 30, 2023
7PRK	Factor XII Fibronectin type II (FXII FnII) domain Descriptor: Coagulation factor XII, FORMIC ACID, ZINC ION Authors: Kaira, B.G, Emsley, J. Deposit date: 2021-09-21 Release date: 2022-10-05 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.64 Å) Cite: Factor XII Fibronectin type II (FXII FnII) domain To Be Published
6ZGR	Crystal structure of a MFS transporter with bound 1-hydroxynaphthalene-2-carboxylic acid at 2.67 Angstroem resolution Descriptor: 1-hydroxynaphthalene-2-carboxylic acid, L-lactate transporter Authors: Kalbermatter, D, Bosshart, P, Bonetti, S, Fotiadis, D. Deposit date: 2020-06-19 Release date: 2021-10-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.46 Å) Cite: The making of a potent L-lactate transport inhibitor Commun Chem, 4, 2021
6HJI	Xray structure of GLIC in complex with crotonate Descriptor: BUTENOIC ACID, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... Authors: Fourati, Z, Delarue, M. Deposit date: 2018-09-03 Release date: 2019-09-18 Last modified: 2024-05-15 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Structural evidence for the binding of monocarboxylates and dicarboxylates at pharmacologically relevant extracellular sites of a pentameric ligand-gated ion channel. Acta Crystallogr D Struct Biol, 76, 2020
6ZGU	Crystal structure of a MFS transporter with bound 3-(2-methylphenyl)propanoic acid at 2.41 Angstroem resolution Descriptor: 3-(2-methylphenyl)propanoic acid, L-lactate transporter Authors: Kalbermatter, D, Bosshart, P, Bonetti, S, Fotiadis, D. Deposit date: 2020-06-19 Release date: 2021-10-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.18 Å) Cite: The making of a potent L-lactate transport inhibitor Commun Chem, 4, 2021
6HJY	X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) Delta8 truncation mutant in complex with nanobody 72 Descriptor: Cys-loop ligand-gated ion channel, nanobody 72 Authors: Spurny, R, Govaerts, C, Evans, G.L, Pardon, E, Steyaert, J, Ulens, C. Deposit date: 2018-09-04 Release date: 2019-10-09 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (2.78 Å) Cite: A lipid site shapes the agonist response of a pentameric ligand-gated ion channel. Nat.Chem.Biol., 15, 2019
7POA	An Irreversible, Promiscuous and Highly Thermostable Claisen-Condensation Biocatalyst Drives the Synthesis of Substituted Pyrroles Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase, PYRIDOXAL-5'-PHOSPHATE, ... Authors: Basle, A, Ashley, B, Campopiano, D, Marles-Wright, J. Deposit date: 2021-09-08 Release date: 2022-09-21 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Versatile Chemo-Biocatalytic Cascade Driven by a Thermophilic and Irreversible C-C Bond-Forming alpha-Oxoamine Synthase. Acs Sustain Chem Eng, 11, 2023
6ZGT	Crystal structure of a MFS transporter with bound 2-naphthoic acid at 2.39 Angstroem resolution Descriptor: L-lactate transporter, naphthalene-2-carboxylic acid Authors: Kalbermatter, D, Bosshart, P, Bonetti, S, Fotiadis, D. Deposit date: 2020-06-19 Release date: 2021-10-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.23 Å) Cite: The making of a potent L-lactate transport inhibitor Commun Chem, 4, 2021
7POB	An Irreversible, Promiscuous and Highly Thermostable Claisen-Condensation Biocatalyst Drives the Synthesis of Substituted Pyrroles Descriptor: 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION Authors: Basle, A, Ashley, B, Campopiano, D, Marles-Wright, J. Deposit date: 2021-09-08 Release date: 2022-09-21 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2 Å) Cite: Versatile Chemo-Biocatalytic Cascade Driven by a Thermophilic and Irreversible C-C Bond-Forming alpha-Oxoamine Synthase. Acs Sustain Chem Eng, 11, 2023
6HK4	Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 Descriptor: 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLY-SER-HIS-GLY-HIS-HIS-HIS-HIS-HIS, ... Authors: Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. Deposit date: 2018-09-05 Release date: 2019-07-17 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
6B2G	P38A mutant of HIV-1 capsid protein Descriptor: CHLORIDE ION, HIV-1 capsid protein, IODIDE ION Authors: Gres, A.T, Kirby, K.A, Sarafianos, S.G. Deposit date: 2017-09-20 Release date: 2018-09-26 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.407 Å) Cite: Multidisciplinary studies with mutated HIV-1 capsid proteins reveal structural mechanisms of lattice stabilization. Nat Commun, 14, 2023
6ZGS	Crystal structure of a MFS transporter with bound 3-phenylpropanoic acid at 2.39 Angstroem resolution Descriptor: HYDROCINNAMIC ACID, L-lactate transporter Authors: Kalbermatter, D, Bosshart, P, Bonetti, S, Fotiadis, D. Deposit date: 2020-06-19 Release date: 2021-10-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.151 Å) Cite: The making of a potent L-lactate transport inhibitor Commun Chem, 4, 2021
7Z63	Structure of the LecA lectin from Pseudomonas aeruginosa in complex with a biaryl-thiogalactoside Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, PA-I galactophilic lectin, ... Authors: Varrot, A. Deposit date: 2022-03-10 Release date: 2023-01-18 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Discovery of potent 1,1-diarylthiogalactoside glycomimetic inhibitors of Pseudomonas aeruginosa LecA with antibiofilm properties. Eur.J.Med.Chem., 247, 2022
6HFN	Human dihydroorotase mutant F1563L co-crystallized with carbamoyl aspartate at pH 7.5 Descriptor: (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, CAD protein, FORMIC ACID, ... Authors: Ramon-Maiques, S, Grande Garcia, A. Deposit date: 2018-08-21 Release date: 2018-10-24 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.44965148 Å) Cite: Characterization of the catalytic flexible loop in the dihydroorotase domain of the human multi-enzymatic protein CAD. J. Biol. Chem., 293, 2018
7YJP	Crystal structure of MCR-1 treated by AuCl Descriptor: GOLD ION, Probable phosphatidylethanolamine transferase Mcr-1 Authors: Zhang, Q, Wang, M, Sun, H. Deposit date: 2022-07-20 Release date: 2023-02-01 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.88 Å) Cite: Gold drugs as colistin adjuvants in the fight against MCR-1 producing bacteria. J.Biol.Inorg.Chem., 28, 2023
6HFZ	Crystal structure of a two-domain esterase (CEX) active on acetylated mannans Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, GDSL-like protein Authors: Michalak, L, La Rosa, S.L, Rohr, A.K, Aachmann, F.L, Westereng, B. Deposit date: 2018-08-22 Release date: 2019-09-11 Last modified: 2020-04-08 Method: X-RAY DIFFRACTION (1.75 Å) Cite: A pair of esterases from a commensal gut bacterium remove acetylations from all positions on complex beta-mannans. Proc.Natl.Acad.Sci.USA, 117, 2020
7POC	An Irreversible, Promiscuous and Highly Thermostable Claisen-Condensation Biocatalyst Drives the Synthesis of Substituted Pyrroles Descriptor: 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase, PYRIDOXAL-5'-PHOSPHATE Authors: Basle, A, Ashley, B, Campopiano, D, Marles-Wright, J. Deposit date: 2021-09-08 Release date: 2022-09-21 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Versatile Chemo-Biocatalytic Cascade Driven by a Thermophilic and Irreversible C-C Bond-Forming alpha-Oxoamine Synthase. Acs Sustain Chem Eng, 11, 2023
7YJS	Crystal structure of MCR-1-S treated by sodium aurothiosulfate Descriptor: GOLD ION, Probable phosphatidylethanolamine transferase Mcr-1 Authors: Zhang, Q, Sun, H, Wang, M. Deposit date: 2022-07-20 Release date: 2023-02-01 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Gold drugs as colistin adjuvants in the fight against MCR-1 producing bacteria. J.Biol.Inorg.Chem., 28, 2023
7YJR	Crystal structure of MCR-1-S treated by sodium aurothiomalate Descriptor: GOLD ION, Probable phosphatidylethanolamine transferase Mcr-1 Authors: Zhang, Q, Sun, H, Wang, M. Deposit date: 2022-07-20 Release date: 2023-02-01 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Gold drugs as colistin adjuvants in the fight against MCR-1 producing bacteria. J.Biol.Inorg.Chem., 28, 2023
7YJQ	Crystal structure of MCR-1-S treated by auranofin Descriptor: GOLD ION, Probable phosphatidylethanolamine transferase Mcr-1 Authors: Zhang, Q, Sun, H, Wang, M. Deposit date: 2022-07-20 Release date: 2023-02-01 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Gold drugs as colistin adjuvants in the fight against MCR-1 producing bacteria. J.Biol.Inorg.Chem., 28, 2023
6HGP	Crystal Structure of Human APRT wild type in complex with Phosphate ion. Descriptor: Adenine phosphoribosyltransferase, PHOSPHATE ION Authors: Nioche, P, Huyet, J, Ozeir, M. Deposit date: 2018-08-23 Release date: 2019-07-31 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Structural basis for substrate selectivity and nucleophilic substitution mechanisms in human adenine phosphoribosyltransferase catalyzed reaction. J.Biol.Chem., 294, 2019
8QT4	Crystal structure of human Sirt2 in complex with the super-slow substrate TNFn-6 and NAD+ Descriptor: (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... Authors: Friedrich, F, Kalbas, D, Meleshin, M, Einsle, O, Schutkowski, M, Jung, M. Deposit date: 2023-10-12 Release date: 2024-10-23 Method: X-RAY DIFFRACTION (1.55 Å) Cite: New Super-Slow Substrates as novel Sirtuin-Inhibitors To Be Published
7YJT	Crystal structure of MCR-1-S treated by aurothioglucose Descriptor: GOLD ION, Probable phosphatidylethanolamine transferase Mcr-1 Authors: Zhang, Q, Sun, H, Wang, M. Deposit date: 2022-07-20 Release date: 2023-02-01 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Gold drugs as colistin adjuvants in the fight against MCR-1 producing bacteria. J.Biol.Inorg.Chem., 28, 2023

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