8QH1
 
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6JAM
 | | Crystal structure of ABC transporter alpha-glycoside-binding mutant protein R356A in complex with trehalose | | Descriptor: | 1,2-ETHANEDIOL, ABC transporter, periplasmic substrate-binding protein, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Gogoi, P. | | Deposit date: | 2019-01-24 | | Release date: | 2019-10-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural and thermodynamic correlation illuminates the selective transport mechanism of disaccharide alpha-glycosides through ABC transporter.
Febs J., 287, 2020
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7PHJ
 | | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | | Descriptor: | (2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | | Deposit date: | 2021-08-17 | | Release date: | 2022-09-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
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7KJE
 | | F96S epi-isozizaene synthase: complex with 3 Mg2+ and neridronate | | Descriptor: | (6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Ronnebaum, T.A, Gardner, S, Christianson, D.W. | | Deposit date: | 2020-10-26 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | An Aromatic Cluster in the Active Site of epi -Isozizaene Synthase Is an Electrostatic Toggle for Divergent Terpene Cyclization Pathways.
Biochemistry, 59, 2020
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7PKL
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7KX2
 | | Spermidine N-acetyltransferase SpeG F149A mutant from Vibrio cholerae | | Descriptor: | Spermidine N(1)-acetyltransferase | | Authors: | Le, V.T.B, Tsimbalyuk, S, Lim, E.Q, Solis, A, Gawat, D, Boeck, P, Renolo, R, Forwood, J.K, Kuhn, M.L. | | Deposit date: | 2020-12-03 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Vibrio cholerae SpeG Spermidine/Spermine N -Acetyltransferase Allosteric Loop and beta 6-beta 7 Structural Elements Are Critical for Kinetic Activity.
Front Mol Biosci, 8, 2021
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6PER
 | | Crystal Structure of Ligand-Free iSeroSnFR | | Descriptor: | 1,2-ETHANEDIOL, iSeroSnFR, a soluble, ... | | Authors: | Hartanto, S, Tian, L, Fisher, A.J. | | Deposit date: | 2019-06-20 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Directed Evolution of a Selective and Sensitive Serotonin Sensor via Machine Learning.
Cell, 183, 2020
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8RF4
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 9D4 refined against the anomalous diffraction data | | Descriptor: | 4-chloranyl-1~{H}-indazol-3-amine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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6F12
 | | GLIC mutant E181A | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-21 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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7ZPN
 | | Crystal Structure of IscR from Dinoroseobacter shibae | | Descriptor: | GLYCEROL, HTH-type transcriptional regulator, SULFATE ION | | Authors: | Lukat, P, Ploetzky, L, Blankenfeldt, W, Jahn, D, Haertig, E. | | Deposit date: | 2022-04-28 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Dinoroseobacter shibae IscR homolog acts as a repressor for iron acquisition genes
To Be Published
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7KJT
 | | KEOPS tRNA modifying sub-complex of archaeal Cgi121 and tRNA | | Descriptor: | RNA (70-MER), Regulatory protein Cgi121 | | Authors: | Ceccarelli, D.F, Beenstock, J, Mao, D.Y.L, Sicheri, F. | | Deposit date: | 2020-10-26 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.34 Å) | | Cite: | A substrate binding model for the KEOPS tRNA modifying complex.
Nat Commun, 11, 2020
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5TY1
 | | Identification of a New Zinc Binding Chemotype by Fragment Screening | | Descriptor: | (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, SODIUM ION, ... | | Authors: | Peat, T.S. | | Deposit date: | 2016-11-18 | | Release date: | 2017-10-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening.
J. Med. Chem., 60, 2017
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8QWO
 | | Structure of p53 cancer mutant Y234C | | Descriptor: | Cellular tumor antigen p53, GLYCEROL, ZINC ION | | Authors: | Balourdas, D.I, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-10-19 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators.
Cell Death Dis, 15, 2024
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6PLJ
 | | A nucleotidyl transferase from Methanothermobacter thermautotroptrophicus (Mth528) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SODIUM ION, ... | | Authors: | Carbone, V, Schofield, L, Sutherland-Smith, A, Ronimus, R. | | Deposit date: | 2019-07-01 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | A nucleotidyl transferase from Methanothermobacter thermautotroptrophicus (Mth528)
To Be Published
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8RFC
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2_AL1 refined against the anomalous diffraction data | | Descriptor: | (1~{R})-1-(4-bromophenyl)ethanamine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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5TY4
 | | MicroED structure of a complex between monomeric TGF-b and its receptor, TbRII, at 2.9 A resolution | | Descriptor: | TGF-beta receptor type-2, mmTGF-b2-7m | | Authors: | Weiss, S.C, de la Cruz, M.J, Hattne, J, Shi, D, Reyes, F.E, Callero, G, Gonen, T. | | Deposit date: | 2016-11-18 | | Release date: | 2017-04-26 | | Last modified: | 2023-10-04 | | Method: | ELECTRON CRYSTALLOGRAPHY (2.9 Å) | | Cite: | Atomic-resolution structures from fragmented protein crystals with the cryoEM method MicroED.
Nat. Methods, 14, 2017
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6JCH
 | | Crystal structure of SpaE basal pilin from Lactobacillus rhamnosus GG - Orthorhombic form | | Descriptor: | Pilus assembly protein, SODIUM ION | | Authors: | Megta, A.K, Mishra, A.K, Palva, A, von Ossowski, I, Krishnan, V. | | Deposit date: | 2019-01-28 | | Release date: | 2019-06-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.536 Å) | | Cite: | Crystal structure of basal pilin SpaE reveals the molecular basis of its incorporation in the lactobacillar SpaFED pilus.
J.Struct.Biol., 207, 2019
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6F2G
 | | Bacterial asc transporter crystal structure in open to in conformation | | Descriptor: | Nanobody 74, Putative amino acid/polyamine transport protein, ZINC ION | | Authors: | Fort, J, Errasti-Murugarren, E, Carpena, X, Palacin, M, Fita, I. | | Deposit date: | 2017-11-24 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | L amino acid transporter structure and molecular bases for the asymmetry of substrate interaction.
Nat Commun, 10, 2019
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7PKA
 | | Synechocystis sp. PCC6803 glutathione transferase Chi 1, GSOH bound | | Descriptor: | Glutathione S-transferase, POTASSIUM ION, S-Hydroxy-Glutathione | | Authors: | Didierjean, C, Mocchetti, E, Hecker, A, Favier, F. | | Deposit date: | 2021-08-25 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structure and functions of glutathione transferase Chi 1 from cyanobacterium Synechocystis sp. PCC 6803
To Be Published
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6IXR
 | | Structure of Myo2-GTD in complex with Inp2 | | Descriptor: | Inheritance of peroxisomes protein 2, Myosin-2, SULFATE ION | | Authors: | Tang, K, Wei, Z. | | Deposit date: | 2018-12-11 | | Release date: | 2019-03-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.854 Å) | | Cite: | Structural mechanism for versatile cargo recognition by the yeast class V myosin Myo2.
J.Biol.Chem., 294, 2019
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5TY9
 | | Identification of a New Zinc Binding Chemotype by Fragment Screening | | Descriptor: | (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | | Deposit date: | 2016-11-18 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening.
J. Med. Chem., 60, 2017
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6F2T
 | | Crystal structure of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Dohler, C, Zebisch, M, Strater, N. | | Deposit date: | 2017-11-27 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure and substrate binding mode of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3).
Sci Rep, 8, 2018
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7PKM
 | | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | | Descriptor: | (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[2-methyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | | Deposit date: | 2021-08-25 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
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6PMX
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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7PHZ
 | | Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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