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TitleStructure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 13, Page 1485-1492, Year 2022
Publish dateNov 25, 2021 (structure data deposition date)
AuthorsNiwa, H. / Watanabe, C. / Sato, S. / Harada, T. / Watanabe, H. / Tabusa, R. / Fukasawa, S. / Shiobara, A. / Hashimoto, T. / Ohno, O. ...Niwa, H. / Watanabe, C. / Sato, S. / Harada, T. / Watanabe, H. / Tabusa, R. / Fukasawa, S. / Shiobara, A. / Hashimoto, T. / Ohno, O. / Nakamura, K. / Tsuganezawa, K. / Tanaka, A. / Shirouzu, M. / Honma, T. / Matsuno, K. / Umehara, T.
External linksAcs Med. Chem. Lett. / Search PubMed
MethodsX-ray diffraction
Resolution2.05 - 2.82 Å
Structure data

PDB-7w3l:
Crystal structure of LSD1 in complex with cis-4-Br-2,5-F2-PCPA (S1024)
Method: X-RAY DIFFRACTION / Resolution: 2.51 Å

PDB-7xe1:
Crystal structure of LSD2 in complex with cis-4-Br-PCPA
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-7xe2:
Crystal structure of LSD2 in complex with trans-4-Br-PCPA
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-7xe3:
Crystal structure of LSD2 in complex with cis-4-Br-2,5-F2-PCPA (S1024)
Method: X-RAY DIFFRACTION / Resolution: 2.82 Å

Chemicals

ChemComp-FAD:
FLAVIN-ADENINE DINUCLEOTIDE / FAD*YM

ChemComp-8A2:
3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal

ChemComp-TLA:
L(+)-TARTARIC ACID

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-ZN:
Unknown entry

ChemComp-DIJ:
3-(4-bromophenyl)propanal

ChemComp-FLC:
CITRATE ANION

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / DEMETHYLASE / AMINE OXIDASE / CHROMATIN / HISTONE / FAD / MECHANISM-BASED INHIBITOR

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