5M05
 
 | | Chicken smooth muscle myosin motor domain co-crystallized with the specific CK-571 inhibitor, MgADP form | | Descriptor: | 4-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3,4-dideoxy-5-O-(isoquinolin-3-ylcarbamoyl)-D-erythro-pentitol, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Sirigu, S, Hartman, J, Houdusse, A. | | Deposit date: | 2016-10-03 | | Release date: | 2016-11-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.675 Å) | | Cite: | Highly selective inhibition of myosin motors provides the basis of potential therapeutic application.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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6MBO
 | | GLP Methyltransferase with Inhibitor EML741-P212121 Crystal Form | | Descriptor: | 1,2-ETHANEDIOL, 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine, Histone-lysine N-methyltransferase EHMT1, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2018-08-30 | | Release date: | 2019-02-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.591 Å) | | Cite: | Discovery of a Novel Chemotype of Histone Lysine Methyltransferase EHMT1/2 (GLP/G9a) Inhibitors: Rational Design, Synthesis, Biological Evaluation, and Co-crystal Structure.
J. Med. Chem., 62, 2019
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6P8L
 | | Escherichia coli Bacterioferritin Substituted with Zinc Protoporphyrin IX (Zn Absorption Edge X-ray Data) | | Descriptor: | Bacterioferritin, MALONATE ION, PROTOPORPHYRIN IX CONTAINING ZN, ... | | Authors: | Taylor, A.B, Cioloboc, D, Kurtz, D.M. | | Deposit date: | 2019-06-07 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of a Zinc Porphyrin-Substituted Bacterioferritin and Photophysical Properties of Iron Reduction.
Biochemistry, 59, 2020
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6P8K
 | | Escherichia coli Bacterioferritin Substituted with Zinc Protoporphyrin IX | | Descriptor: | Bacterioferritin, MALONATE ION, PROTOPORPHYRIN IX CONTAINING ZN, ... | | Authors: | Taylor, A.B, Cioloboc, D, Kurtz, D.M. | | Deposit date: | 2019-06-07 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of a Zinc Porphyrin-Substituted Bacterioferritin and Photophysical Properties of Iron Reduction.
Biochemistry, 59, 2020
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5JDE
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7KW1
 | | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-3 | | Descriptor: | (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | | Authors: | Skene, R. | | Deposit date: | 2020-11-29 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
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7KVX
 | | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN 1 | | Descriptor: | (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | | Authors: | Skene, R. | | Deposit date: | 2020-11-29 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
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6TGW
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5JDD
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5JDJ
 | | Crystal structure of domain I10 from titin in space group P212121 | | Descriptor: | CALCIUM ION, Titin | | Authors: | Williams, R, Bogomolovas, J, Labiet, S, Mayans, O. | | Deposit date: | 2016-04-16 | | Release date: | 2016-08-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.738 Å) | | Cite: | Exploration of pathomechanisms triggered by a single-nucleotide polymorphism in titin's I-band: the cardiomyopathy-linked mutation T2580I.
Open Biology, 6, 2016
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7UVC
 | | Rad6(P43L)-Bre1 Complex | | Descriptor: | E3 ubiquitin-protein ligase BRE1, Ubiquitin-conjugating enzyme E2 2 | | Authors: | Shukla, P.K, Chandrasekharan, M.B. | | Deposit date: | 2022-04-29 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structure and functional determinants of Rad6-Bre1 subunits in the histone H2B ubiquitin-conjugating complex.
Nucleic Acids Res., 51, 2023
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7UV8
 | | Rad6-Bre1 Complex | | Descriptor: | E3 ubiquitin-protein ligase BRE1, Ubiquitin-conjugating enzyme E2 2 | | Authors: | Shukla, P.K, Chandrasekharan, M.B. | | Deposit date: | 2022-04-29 | | Release date: | 2023-01-11 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure and functional determinants of Rad6-Bre1 subunits in the histone H2B ubiquitin-conjugating complex.
Nucleic Acids Res., 51, 2023
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7KVZ
 | | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-2 | | Descriptor: | (2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | | Authors: | Skene, R.J. | | Deposit date: | 2020-11-29 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
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3L0T
 | | Crystal structure of catalytic domain of TACE with hydantoin inhibitor | | Descriptor: | Disintegrin and metalloproteinase domain-containing protein 17, ISOPROPYL ALCOHOL, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | | Authors: | Orth, P. | | Deposit date: | 2009-12-10 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery and SAR of hydantoin TACE inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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4NYF
 | | HIV integrase in complex with inhibitor | | Descriptor: | (2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid, CADMIUM ION, Integrase | | Authors: | Coulombe, R, Fader, L. | | Deposit date: | 2013-12-10 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV-1.
ACS Med Chem Lett, 5, 2014
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6U02
 | | CryoEM-derived model of NA-63 Fab in complex with N9 Shanghai2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab-63 Heavy Chain, Fab-63 Light Chain, ... | | Authors: | Ward, A.B, Turner, H.L, Zhu, X. | | Deposit date: | 2019-08-13 | | Release date: | 2019-12-04 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Structural Basis of Protection against H7N9 Influenza Virus by Human Anti-N9 Neuraminidase Antibodies.
Cell Host Microbe, 26, 2019
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5OVZ
 | | High resolution structure of the PBP NocT in complex with nopaline | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid, ... | | Authors: | Vigouroux, A, Morera, S. | | Deposit date: | 2017-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Agrobacterium uses a unique ligand-binding mode for trapping opines and acquiring a competitive advantage in the niche construction on plant host.
Plos Pathog., 10, 2014
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5EY9
 | | Structure of FadD32 from Mycobacterium marinum complexed to AMPC12 | | Descriptor: | GLYCEROL, Long-chain-fatty-acid--AMP ligase FadD32, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate | | Authors: | Guillet, V, Maveyraud, L, Mourey, L. | | Deposit date: | 2015-11-24 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insight into Structure-Function Relationships and Inhibition of the Fatty Acyl-AMP Ligase (FadD32) Orthologs from Mycobacteria.
J.Biol.Chem., 291, 2016
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3J0L
 | | Core of mammalian 80S pre-ribosome in complex with tRNAs fitted to a 9.8A cryo-EM map: classic PRE state 1 | | Descriptor: | 40S ribosomal RNA fragment, 60S ribosomal RNA fragment, Ribosomal protein L10, ... | | Authors: | Budkevich, T, Giesebrecht, J, Altman, R, Munro, J, Mielke, T, Nierhaus, K, Blanchard, S, Spahn, C.M. | | Deposit date: | 2011-10-04 | | Release date: | 2011-11-16 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (9.8 Å) | | Cite: | Structure and dynamics of the Mammalian ribosomal pretranslocation complex.
Mol.Cell, 44, 2011
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7NIP
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6S84
 | | TsaBDE complex from Thermotoga maritima | | Descriptor: | ATPase YjeE, predicted to have essential role in cell wall biosynthesis, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Missoury, S, Li-de-La-Sierra-Gallay, I, van Tilbeurgh, H. | | Deposit date: | 2019-07-08 | | Release date: | 2019-07-17 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | The structure of the TsaB/TsaD/TsaE complex reveals an unexpected mechanism for the bacterial t6A tRNA-modification.
Nucleic Acids Res., 46, 2018
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7N8C
 | | Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040 | | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-06-14 | | Release date: | 2021-06-23 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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3CLE
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5EY8
 | | Structure of FadD32 from Mycobacterium smegmatis complexed to AMPC20 | | Descriptor: | Acyl-CoA synthase, GLYCEROL, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate | | Authors: | Guillet, V, Maveyraud, L, Mourey, L. | | Deposit date: | 2015-11-24 | | Release date: | 2015-12-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Insight into Structure-Function Relationships and Inhibition of the Fatty Acyl-AMP Ligase (FadD32) Orthologs from Mycobacteria.
J.Biol.Chem., 291, 2016
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7AHS
 | | titin-N2A Ig81-Ig83 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Isoform 5 of Titin, ... | | Authors: | Fleming, J.R, Mayans, O. | | Deposit date: | 2020-09-25 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The N2A region of titin has a unique structural configuration.
J.Gen.Physiol., 153, 2021
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