8R37
 
 | | Klebsiella pneumoniae fosfomycin-resistance protein (FosAKP) | | Descriptor: | FOSFOMYCIN, FosA family fosfomycin resistance glutathione transferase, L(+)-TARTARIC ACID, ... | | Authors: | Papageorgiou, A.C, Varotsou, C, Labrou, N.E. | | Deposit date: | 2023-11-08 | | Release date: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structural Studies of Klebsiella pneumoniae Fosfomycin-Resistance Protein and Its Application for the Development of an Optical Biosensor for Fosfomycin Determination.
Int J Mol Sci, 25, 2023
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8RNX
 | | Hen Egg White Lysozyme soaked with [HIsq][trans-RuCl4(DMSO)(Isq)] | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Oszajca, M, Flejszar, M, Szura, A, Drozdz, P, Brindell, M, Kurpiewska, K. | | Deposit date: | 2024-01-11 | | Release date: | 2024-01-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Exploring the coordination chemistry of ruthenium complexes with lysozymes: structural and in-solution studies.
Front Chem, 12, 2024
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8QTK
 | | Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 31) | | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.873 Å) | | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors.
J.Med.Chem., 67, 2024
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8GSG
 | | T3R3 form of Human insulin with single Zn | | Descriptor: | CHLORIDE ION, Insulin A chain, Insulin B chain, ... | | Authors: | Zhu, Z.L. | | Deposit date: | 2022-09-06 | | Release date: | 2023-03-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | T3R3 insulin with single Zn
To Be Published
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8GNE
 | | Crystal structure of human adenosine A2A receptor in complex with an insurmountable inverse agonist, KW-6356. | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Adenosine receptor A2a,Soluble cytochrome b562, ... | | Authors: | Suzuki, M, Saito, J, Miyagi, H, Yasunaga, M. | | Deposit date: | 2022-08-23 | | Release date: | 2023-03-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | In Vitro Pharmacological Profile of KW-6356, a Novel Adenosine A 2A Receptor Antagonist/Inverse Agonist.
Mol.Pharmacol., 103, 2023
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8R12
 | | Structure of compound 8 bound to SARS-CoV-2 main protease | | Descriptor: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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7P2H
 | | Dimethylated fusion protein of RSL and mussel adhesion peptide (Mefp) in complex with cucurbit[7]uril, H3 sheet assembly | | Descriptor: | Fucose-binding lectin protein, GLYCEROL, SODIUM ION, ... | | Authors: | Ramberg, K, Engilberge, S, Crowley, P.B. | | Deposit date: | 2021-07-06 | | Release date: | 2021-09-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Segregated Protein-Cucurbit[7]uril Crystalline Architectures via Modulatory Peptide Tectons.
Chemistry, 27, 2021
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8R11
 | | Structure of compound 7 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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7P2J
 | | Dimethylated fusion protein of RSL and trimeric coiled coil (4dzn) in complex with cucurbit[7]uril, H3 sheet assembly | | Descriptor: | Fucose-binding lectin protein, SODIUM ION, beta-D-mannopyranose, ... | | Authors: | Ramberg, K, Engilberge, S, Crowley, P.B. | | Deposit date: | 2021-07-06 | | Release date: | 2021-09-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Segregated Protein-Cucurbit[7]uril Crystalline Architectures via Modulatory Peptide Tectons.
Chemistry, 27, 2021
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8G1Q
 | | Co-crystal structure of Compound 1 in complex with the bromodomain of human SMARCA4 and pVHL:ElonginC:ElonginB | | Descriptor: | DI(HYDROXYETHYL)ETHER, Elongin-B, Elongin-C, ... | | Authors: | Ghimire Rijal, S, Wurz, R.P, Vaish, A. | | Deposit date: | 2023-02-02 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.73 Å) | | Cite: | Affinity and cooperativity modulate ternary complex formation to drive targeted protein degradation.
Nat Commun, 14, 2023
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7NEA
 | | Crystal structure of branched-chain amino acid aminotransferase from Thermobaculum terrenum (M3 mutant). | | Descriptor: | Branched-chain-amino-acid aminotransferase, CHLORIDE ION, GLYCEROL, ... | | Authors: | Boyko, K.M, Petrova, T, Nikolaeva, A.Y, Zeifman, Y.S, Rakitina, T.V, Suplatov, D.A, Popov, V.O, Bezsudnova, E.Y. | | Deposit date: | 2021-02-03 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Probing the role of the residues in the active site of the transaminase from Thermobaculum terrenum.
Plos One, 16, 2021
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7N7H
 | | X-ray crystal structure of Viperin-like enzyme from Nematostella vectensis | | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, IRON/SULFUR CLUSTER, S-ADENOSYLMETHIONINE, ... | | Authors: | Grove, T.L, Almo, S.C, Bonanno, J.B, Lachowicz, J.C, Gizzi, A.G. | | Deposit date: | 2021-06-10 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structural Insight into the Substrate Scope of Viperin and Viperin-like Enzymes from Three Domains of Life.
Biochemistry, 60, 2021
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8QYT
 | | Human Pyridoxine-5'-phosphate oxidase in complex with PLP | | Descriptor: | BETA-MERCAPTOETHANOL, FLAVIN MONONUCLEOTIDE, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Antonelli, L, Ilari, A, Fiorillo, A. | | Deposit date: | 2023-10-26 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Identification of the pyridoxal 5'-phosphate allosteric site in human pyridox(am)ine 5'-phosphate oxidase.
Protein Sci., 33, 2024
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7NEB
 | | Crystal structure of branched-chain amino acid aminotransferase from Thermobaculum terrenum (M4 mutant) | | Descriptor: | Branched-chain-amino-acid aminotransferase, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION | | Authors: | Boyko, K.M, Petrova, T, Nikolaeva, A.Y, Zeifman, Y.S, Rakitina, T.V, Suplatov, D.A, Popov, V.O, Bezsudnova, E.Y. | | Deposit date: | 2021-02-03 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Probing the role of the residues in the active site of the transaminase from Thermobaculum terrenum.
Plos One, 16, 2021
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8R14
 | | Structure of compound 11 bound to SARS-CoV-2 main protease | | Descriptor: | (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.336 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R16
 | | Structure of compound 12 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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2CC6
 | | Complexes of Dodecin with Flavin and Flavin-like Ligands | | Descriptor: | CHLORIDE ION, LUMICHROME, MAGNESIUM ION, ... | | Authors: | Grininger, M, Zeth, K, Oesterhelt, D. | | Deposit date: | 2006-01-12 | | Release date: | 2006-02-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Dodecins: A Family of Lumichrome Binding Proteins.
J.Mol.Biol., 357, 2006
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8ROP
 | | Crystal structure of HLA B*18:01 in complex with QEIRTFSF, an 8-mer epitope from Influenza A | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Murdolo, L.D, Maddumage, J.C, Gras, S. | | Deposit date: | 2024-01-12 | | Release date: | 2024-05-08 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Characterisation of novel influenza-derived HLA-B*18:01-restricted epitopes.
Clin Transl Immunology, 13, 2024
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7NTU
 | | X-ray structure of the complex between human alpha thrombin and two duplex/quadruplex aptamers: NU172 and HD22_27mer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, HD22_27mer, ... | | Authors: | Troisi, R, Santamaria, A, Sica, F. | | Deposit date: | 2021-03-10 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural and functional analysis of the simultaneous binding of two duplex/quadruplex aptamers to human alpha-thrombin.
Int.J.Biol.Macromol., 181, 2021
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8GR6
 | | Crystal Structure of pilus-specific Sortase C from Streptococcus sanguinis | | Descriptor: | 1,2-ETHANEDIOL, SODIUM ION, Sortase-like protein, ... | | Authors: | Yadav, S, Parijat, P, Krishnan, V. | | Deposit date: | 2022-09-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal structure of the pilus-specific sortase from early colonizing oral Streptococcus sanguinis captures an active open-lid conformation.
Int.J.Biol.Macromol., 243, 2023
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7OKW
 | | 1.62A X-ray crystal structure of the conserved C-terminal (CCT) of human OSR1 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Bax, B.D, Elvers, K.T, Lipka-Lloyd, M, Mehellou, Y. | | Deposit date: | 2021-05-18 | | Release date: | 2021-09-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structures of the Human SPAK and OSR1 Conserved C-Terminal (CCT) Domains.
Chembiochem, 23, 2022
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2CCC
 | | Complexes of Dodecin with Flavin and Flavin-like Ligands | | Descriptor: | CHLORIDE ION, LUMIFLAVIN, MAGNESIUM ION, ... | | Authors: | Grininger, M, Zeth, K, Oesterhelt, D. | | Deposit date: | 2006-01-13 | | Release date: | 2006-01-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Dodecins: A Family of Lumichrome Binding Proteins.
J.Mol.Biol., 357, 2006
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8P5A
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer R. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-05-23 | | Release date: | 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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8P55
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar MG-132. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-05-23 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 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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8P57
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar X77. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-05-23 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 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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