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Structure paper

TitleStructure-Guided Discovery of a Potent and Selective Cell-Active Inhibitor of SETDB1 Tudor Domain.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 60, Page 8760-8765, Year 2021
Publish dateJun 6, 2020 (structure data deposition date)
AuthorsGuo, Y. / Mao, X. / Xiong, L. / Xia, A. / You, J. / Lin, G. / Wu, C. / Huang, L. / Wang, Y. / Yang, S.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:33511756
MethodsX-ray diffraction
Resolution1.6 - 2.474 Å
Structure data

PDB-7c9n:
Crystal structure of SETDB1 tudor domain in complexed with Compound 1.
Method: X-RAY DIFFRACTION / Resolution: 2.472 Å

PDB-7caj:
Crystal structure of SETDB1 Tudor domain in complexed with Compound 2.
Method: X-RAY DIFFRACTION / Resolution: 2.198 Å

PDB-7cd9:
Crystal Structure of SETDB1 tudor domain in complexed with Compound 6
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7cjt:
Crystal Structure of SETDB1 Tudor domain in complexed with (R,R)-59
Method: X-RAY DIFFRACTION / Resolution: 2.474 Å

Chemicals

ChemComp-FN9:
3,5-dimethyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one

ChemComp-HOH:
WATER

ChemComp-FNC:
3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

ChemComp-FVR:
3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

ChemComp-CIT:
CITRIC ACID

ChemComp-G09:
2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one

Source
  • homo sapiens (human)
KeywordsGENE REGULATION/INHIBITOR / GENE REGULATION-INHIBITOR COMPLEX / TRANSFERASE/INHIBITOR / epigenetic / TRANSFERASE-INHIBITOR COMPLEX / TRANSFERASE / SETDB1 / Tudor domain / inhibitor / Tudor domian

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