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Structure paper

TitleIdentification of Small Molecule Inhibitors of RNase L by Fragment-Based Drug Discovery
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 1445-1457, Year 2022
Publish dateJan 3, 2021 (structure data deposition date)
AuthorsTang, J. / Dong, B. / Liu, M. / Liu, S. / Niu, X. / Gaughan, C. / Asthana, A. / Zhou, H. / Xu, Z. / Zhang, G. ...Tang, J. / Dong, B. / Liu, M. / Liu, S. / Niu, X. / Gaughan, C. / Asthana, A. / Zhou, H. / Xu, Z. / Zhang, G. / Silverman, R.H. / Huang, H.
External linksJ. Med. Chem. / Search PubMed
MethodsX-ray diffraction
Resolution2.63 - 3.55 Å
Structure data

PDB-7dsy:
Crystal Structure of RNase L in complex with KM05073
Method: X-RAY DIFFRACTION / Resolution: 2.651 Å

PDB-7dts:
Crystal structure of RNase L in complex with AC40357
Method: X-RAY DIFFRACTION / Resolution: 2.63 Å

PDB-7elw:
Crystal structure of RNase L in complex with Myricetin
Method: X-RAY DIFFRACTION / Resolution: 3.55 Å

Chemicals

ChemComp-25A:
5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADENOSINE

ChemComp-HFX:
1-chloranyl-3-methylsulfinyl-6,7-dihydro-5H-2-benzothiophen-4-one

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

ChemComp-27K:
butyl 4-hydroxybenzoate

ChemComp-25L:
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

ChemComp-MYC:
3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE

Source
  • sus scrofa (pig)
KeywordsHYDROLASE / RNase L / inhibitor / KM05073 / fragment / Myricetin

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