8FLL
| Crystal structure of BTK kinase domain in complex with pirtobrutinib | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, SULFATE ION, ... | Authors: | Cedervall, E.P, Morales, T.H, Allerston, C.K. | Deposit date: | 2022-12-21 | Release date: | 2023-03-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.498 Å) | Cite: | Preclinical characterization of pirtobrutinib, a highly selective, noncovalent (reversible) BTK inhibitor. Blood, 142, 2023
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6NW8
| SOLUTION STRUCTURE OF CN29, A TOXIN FROM CENTRUROIDES NOXIUS SCORPION VENOM | Descriptor: | Cn29 | Authors: | Delepierre, M, Gurrola, G.B, Possani, L.D, Guijarro, J.I. | Deposit date: | 2019-02-06 | Release date: | 2019-07-03 | Last modified: | 2024-10-16 | Method: | SOLUTION NMR | Cite: | Cn29, a novel orphan peptide found in the venom of the scorpion Centruroides noxius: Structure and function. Toxicon, 167, 2019
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6PK2
| CRYSTAL STRUCTURE OF THE CARBOXYLTRANSFERASE SUBUNIT OF ACC (ACCD6) IN COMPLEX WITH INHIBITOR QUIZALOFOP-P derivative FROM MYCOBACTERIUM TUBERCULOSIS | Descriptor: | 2-{4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2-hydroxyphenyl}-N-methylacetamide, Propionyl-CoA carboxylase subunit beta | Authors: | Reddy, M.C.M, Nian, Z, Michele, T.C.B, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.402 Å) | Cite: | Elucidating the Inhibition and specificity of binding of
herbicidal aryloxyphenoxypropionates derivatives to Mycobacterium tuberculosis carboxyltransferase
domain of acetyl-coenzyme A(AccD6). To Be Published
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3RMC
| Crystal Structure of a replicative DNA polymerase bound to DNA containing Thymine Glycol | Descriptor: | DNA (5'-D(*CP*GP*TP*(CTG)P*GP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*CP*A)-3'), DNA polymerase | Authors: | Aller, P, Duclos, S, Wallace, S.S, Doublie, S. | Deposit date: | 2011-04-20 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A crystallographic study of the role of sequence context in thymine glycol bypass by a replicative DNA polymerase serendipitously sheds light on the exonuclease complex. J.Mol.Biol., 412, 2011
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6P7U
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6SIJ
| SAD structure of Hen Egg White Lysozyme recovered by continuous rotation data collection and multivariate analysis of Friedel pairs | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Garcia-Bonete, M.J, Katona, G. | Deposit date: | 2019-08-10 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.61018026 Å) | Cite: | Bayesian machine learning improves single-wavelength anomalous diffraction phasing. Acta Crystallogr.,Sect.A, 75, 2019
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6SHO
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6SIK
| SAD structure of Hen Egg White Lysozyme recovered by continuous rotation data collection and univariate analysis | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Garcia-Bonete, M.J, Katona, G. | Deposit date: | 2019-08-10 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.61007011 Å) | Cite: | Bayesian machine learning improves single-wavelength anomalous diffraction phasing. Acta Crystallogr.,Sect.A, 75, 2019
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6SIL
| SAD structure of Hen Egg White Lysozyme recovered by inverse beam geometry data collection and multivariate analysis of Friedel pairs | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Garcia-Bonete, M.J, Katona, G. | Deposit date: | 2019-08-10 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.61018026 Å) | Cite: | Bayesian machine learning improves single-wavelength anomalous diffraction phasing. Acta Crystallogr.,Sect.A, 75, 2019
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6SIM
| SAD structure of Hen Egg White Lysozyme recovered by inverse beam geometry data collection and univariate analysis | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Garcia-Bonete, M.J, Katona, G. | Deposit date: | 2019-08-10 | Release date: | 2019-11-06 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.61018026 Å) | Cite: | Bayesian machine learning improves single-wavelength anomalous diffraction phasing. Acta Crystallogr.,Sect.A, 75, 2019
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6H6R
| Fragment Derived XIAP inhibitor | Descriptor: | 2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | Authors: | Williams, P.A. | Deposit date: | 2018-07-30 | Release date: | 2018-08-22 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660). J. Med. Chem., 61, 2018
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6NUX
| CD1a-lipid binary complex | Descriptor: | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol, 1,2-ETHANEDIOL, Beta-2-microglobulin, ... | Authors: | Wegrecki, M, Le Nours, J, Rossjohn, J. | Deposit date: | 2019-02-03 | Release date: | 2020-01-15 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Human T cell response to CD1a and contact dermatitis allergens in botanical extracts and commercial skin care products. Sci Immunol, 5, 2020
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6R2S
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8Q3E
| High Resolution Structure of Nucleosome Core with Bound Foamy Virus GAG Peptide | Descriptor: | DNA (145-MER), GLY-GLY-TYR-ASN-LEU-ARG-PRO-ARG-THR-TYR-GLN-PRO-GLN-ARG-TYR-GLY-GLY-GLY, Histone H2A type 1-B/E, ... | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | Deposit date: | 2023-08-04 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.174 Å) | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin. Rsc Adv, 14, 2024
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8Q3M
| Structure of Nucleosome Core with a Bound Kaposi Sarcoma Associated Herpesvirus LANA Peptide Having a Methionine to Ornithine Substitution | Descriptor: | DNA (145-MER), Histone H2A type 1-B/E, Histone H2B type 1-K, ... | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | Deposit date: | 2023-08-04 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.503 Å) | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin. Rsc Adv, 14, 2024
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8Q36
| Structure of Nucleosome Core with a Bound Metallopeptide Conjugate (Foamy Virus GAG Peptide-Au[I] Compound) | Descriptor: | DNA (145-MER), GAG structural protein, Histone H2A type 1-B/E, ... | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | Deposit date: | 2023-08-03 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.604 Å) | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin. Rsc Adv, 14, 2024
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8Q3X
| Structure of Nucleosome Core with a Bound Metallopeptide Conjugate (Kaposi Sarcoma Associated Herpesvirus LANA Peptide-Au[I] Compound) | Descriptor: | 4-diphenylphosphanylbenzoic acid, DNA (145-MER), GOLD ION, ... | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | Deposit date: | 2023-08-04 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin. Rsc Adv, 14, 2024
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6PRW
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5WCV
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3RMB
| Crystal Structure of a replicative DNA polymerase bound to DNA containing Thymine Glycol | Descriptor: | DNA (5'-D(*CP*GP*CP*(CTG)P*GP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*CP*A)-3'), DNA polymerase, ... | Authors: | Aller, P, Duclos, S, Wallace, S.S, Doublie, S. | Deposit date: | 2011-04-20 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | A crystallographic study of the role of sequence context in thymine glycol bypass by a replicative DNA polymerase serendipitously sheds light on the exonuclease complex. J.Mol.Biol., 412, 2011
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3RMD
| Crystal Structure of a replicative DNA polymerase bound to DNA containing Thymine Glycol | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*CP*GP*TP*(CTG)P*G*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*CP*AP*A)-3'), ... | Authors: | Aller, P, Duclos, S, Wallace, S.S, Doublie, S. | Deposit date: | 2011-04-20 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | A crystallographic study of the role of sequence context in thymine glycol bypass by a replicative DNA polymerase serendipitously sheds light on the exonuclease complex. J.Mol.Biol., 412, 2011
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6YRP
| Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with JMV-4690 (Cpd 31) | Descriptor: | 1,2-ETHANEDIOL, 2-[[[3-(5-methoxy-2-oxidanyl-phenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]amino]methyl]benzoic acid, ACETATE ION, ... | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | Deposit date: | 2020-04-20 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 208, 2020
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6YLV
| Translation initiation factor 4E in complex with 4-Cl-Bn7GpppG mRNA 5' cap analog | Descriptor: | 4-Cl-Bn7GpppG mRNA 5' cap analog, Eukaryotic translation initiation factor 4E, GLYCEROL | Authors: | Kubacka, D, Wojcik, R, Baranowski, M.R, Kowalska, J, Jemielity, J. | Deposit date: | 2020-04-07 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.66005659 Å) | Cite: | Novel N7-Arylmethyl Substituted Dinucleotide mRNA 5' cap Analogs: Synthesis and Evaluation as Modulators of Translation. Pharmaceutics, 13, 2021
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7BIJ
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 13 | Descriptor: | (3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-01-12 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7QBB
| Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 18 | Descriptor: | 3C-like proteinase nsp5, 7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione, DIMETHYL SULFOXIDE | Authors: | Talibov, V.O. | Deposit date: | 2021-11-18 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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