6RGC
 
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with an inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2019-04-16 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | From Substrate to Fragments to Inhibitor ActiveIn VivoagainstStaphylococcus aureus.
Acs Infect Dis., 6, 2020
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6S7F
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6RH2
 | | Revisiting pH-gated conformational switch. Complex HK853-RR468 D53A pH 5.3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Response regulator, SULFATE ION, ... | | Authors: | Mideros-Mora, C, Casino, P, Marina, A. | | Deposit date: | 2019-04-18 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Revisiting the pH-gated conformational switch on the activities of HisKA-family histidine kinases.
Nat Commun, 11, 2020
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6RHF
 | | Structure of Chloroflexus aggregans Cagg_3753 LOV domain C85A variant (CagFbFP) | | Descriptor: | FLAVIN MONONUCLEOTIDE, GLYCEROL, Multi-sensor hybrid histidine kinase | | Authors: | Nazarenko, V.V, Remeeva, A, Yudenko, A, Kovalev, K, Gordeliy, V, Gushchin, I. | | Deposit date: | 2019-04-19 | | Release date: | 2019-05-15 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | A thermostable flavin-based fluorescent protein from Chloroflexus aggregans: a framework for ultra-high resolution structural studies.
Photochem. Photobiol. Sci., 18, 2019
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6RJ8
 | | Structure of the alpha-beta hydrolase CorS from Tabernathe iboga | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, TETRAETHYLENE GLYCOL, ... | | Authors: | Farrow, S.C, Caputi, L, Kamileen, M.O, Bussey, K, Stevenson, C.E.M, Mundy, J, Lawson, D.M, O'Connor, S.E. | | Deposit date: | 2019-04-26 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structural basis of cycloaddition in biosynthesis of iboga and aspidosperma alkaloids.
Nat.Chem.Biol., 16, 2020
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5MZF
 | | Crystal structure of dog MTH1 protein | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Narwal, M, Jemth, A.-S, Helleday, T, Stenmark, P. | | Deposit date: | 2017-01-31 | | Release date: | 2018-01-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures and Inhibitor Interactions of Mouse and Dog MTH1 Reveal Species-Specific Differences in Affinity.
Biochemistry, 57, 2018
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6S7X
 | | dARC1 capsid domain dimer, orthorhombic form at 1.7 Angstrom | | Descriptor: | Activity-regulated cytoskeleton associated protein 1, CHLORIDE ION, SODIUM ION | | Authors: | Cottee, M.A, Taylor, I.A. | | Deposit date: | 2019-07-07 | | Release date: | 2020-01-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure ofDrosophila melanogasterARC1 reveals a repurposed molecule with characteristics of retroviral Gag.
Sci Adv, 6, 2020
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5MZQ
 | | X-ray structure of the M205W mutant of GLIC in complex with bromoform | | Descriptor: | (3R)-3-(dodecanoyloxy)tetradecanoic acid, 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ACETATE ION, ... | | Authors: | Fourati, Z, Delarue, M. | | Deposit date: | 2017-02-01 | | Release date: | 2018-02-28 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis for a Bimodal Allosteric Mechanism of General Anesthetic Modulation in Pentameric Ligand-Gated Ion Channels.
Cell Rep, 23, 2018
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6S81
 | | Crystal structure of methionine adenosyltransferase from Pyrococcus furiosus | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, MANGANESE (II) ION, ... | | Authors: | Degano, M, Minici, C, Porcelli, M. | | Deposit date: | 2019-07-08 | | Release date: | 2020-02-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.784 Å) | | Cite: | Structures of catalytic cycle intermediates of the Pyrococcus furiosus methionine adenosyltransferase demonstrate negative cooperativity in the archaeal orthologues.
J.Struct.Biol., 210, 2020
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5N08
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6RJR
 | | Crystal structure of a Fungal Catalase at 1.9 Angstrom | | Descriptor: | CHLORIDE ION, Catalase, GLYCEROL, ... | | Authors: | Gomez, S, Navas-Yuste, S, Payne, A.M, Rivera, W, Lopez-Estepa, M, Brangbour, C, Fulla, D, Juanhuix, J, Fernandez, F.J, Vega, M.C. | | Deposit date: | 2019-04-29 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.895 Å) | | Cite: | Peroxisomal catalases from the yeasts Pichia pastoris and Kluyveromyces lactis as models for oxidative damage in higher eukaryotes.
Free Radic. Biol. Med., 141, 2019
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5N2E
 | | Structure of the E9 DNA polymerase from vaccinia virus | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tarbouriech, N, Burmeister, W.P, Iseni, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-11-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | The vaccinia virus DNA polymerase structure provides insights into the mode of processivity factor binding.
Nat Commun, 8, 2017
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6RKK
 | | Fragment AZ-021 binding at the p53pT387/14-3-3 sigma interface | | Descriptor: | 14-3-3 protein sigma, 4-phenyl-5-(phenylmethyl)thiophene-2-carboximidamide, CHLORIDE ION, ... | | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C. | | Deposit date: | 2019-04-30 | | Release date: | 2020-06-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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6RWI
 | | Fragment AZ-002 binding at the p53pT387/14-3-3 sigma interface | | Descriptor: | 14-3-3 protein sigma, 5-phenylthiophene-2-carboximidamide, CALCIUM ION, ... | | Authors: | Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | | Deposit date: | 2019-06-05 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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5MZK
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid | | Descriptor: | 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Rowland, P. | | Deposit date: | 2017-01-31 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
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5MZW
 | | Crystal structure of the decarboxylase AibA/AibB | | Descriptor: | GLYCEROL, Glutaconate CoA-transferase family, subunit A, ... | | Authors: | Bock, T, Luxenburger, E, Hoffmann, J, Schuetza, V, Feiler, C, Mueller, R, Blankenfeldt, W. | | Deposit date: | 2017-02-02 | | Release date: | 2017-05-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | AibA/AibB Induces an Intramolecular Decarboxylation in Isovalerate Biosynthesis by Myxococcus xanthus.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6RLE
 | | Crystal structure of human monoamine oxidase B in complex with styrylpiperidine analogue 97 | | Descriptor: | 4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Iacovino, L.G, Knez, D, Colettis, N, Sova, M, Pislar, A, Higgs, J, Kamecki, F, Mangialavori, I, Dolsak, A, Zakelj, S, Trontelj, J, Kos, J, Marder, N.M, Gobec, S, Binda, C. | | Deposit date: | 2019-05-02 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Stereoselective Activity of 1-Propargyl-4-styrylpiperidine-like Analogues That Can Discriminate between Monoamine Oxidase Isoforms A and B.
J.Med.Chem., 63, 2020
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5N07
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5N0C
 | | Crystal structure of the tetanus neurotoxin in complex with GM1a | | Descriptor: | DI(HYDROXYETHYL)ETHER, Tetanus toxin, ZINC ION, ... | | Authors: | Masuyer, G, Conrad, J, Stenmark, P. | | Deposit date: | 2017-02-02 | | Release date: | 2017-06-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The structure of the tetanus toxin reveals pH-mediated domain dynamics.
EMBO Rep., 18, 2017
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6RWS
 | | Fragment AZ-009 binding at the p53pT387/14-3-3 sigma interface | | Descriptor: | 14-3-3 protein sigma, 4-chloranyl-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide, Cellular tumor antigen p53, ... | | Authors: | Leysen, S, Guillory, X, Wolter, M, Genet, S, Somsen, B, Patel, J, Castaldi, P, Ottmann, C. | | Deposit date: | 2019-06-06 | | Release date: | 2020-06-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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6RLU
 | | Trypanosoma brucei Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-sulfamoyl)cytidine | | Descriptor: | 5'-O-(N-(L-seryl)-sulfamoyl)cytidine, GLYCEROL, MALONATE ION, ... | | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2019-05-02 | | Release date: | 2020-01-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Acs Chem.Biol., 15, 2020
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6RZG
 | | Galectin-3C in complex with meta-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | | Descriptor: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, CHLORIDE ION, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-06-13 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.015 Å) | | Cite: | Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C.
Jacs Au, 1, 2021
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5N11
 | | Crystal structure of Human beta1-coronavirus OC43 NL/A/2005 Hemagglutinin-Esterase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ... | | Authors: | Bakkers, M.J.G, Feitsma, L.J, de Groot, R.J, Huizinga, E.G. | | Deposit date: | 2017-02-04 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Betacoronavirus Adaptation to Humans Involved Progressive Loss of Hemagglutinin-Esterase Lectin Activity.
Cell Host Microbe, 21, 2017
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5N49
 | | BRPF2 in complex with Compound 7 | | Descriptor: | 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Bromodomain-containing protein 1 | | Authors: | Bouche, L, Christ, C.D, Siegel, S, Fernandez-Montalvan, A.E, Holton, S.J, Fedorov, O, ter Laak, A, Sugawara, T, Stoeckigt, D, Tallant, C, Bennett, J, Monteiro, O, Saez, L.D, Siejka, P, Meier, J, Puetter, V, Weiske, J, Mueller, S, Huber, K.V.M, Hartung, I.V, Haendler, B. | | Deposit date: | 2017-02-10 | | Release date: | 2017-05-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
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6RNQ
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