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Structure paper

TitlePeptide-to-Small Molecule: A Pharmacophore-Guided Small Molecule Lead Generation Strategy from High-Affinity Macrocyclic Peptides.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 10655-10673, Year 2022
Publish dateJan 14, 2022 (structure data deposition date)
AuthorsYoshida, S. / Uehara, S. / Kondo, N. / Takahashi, Y. / Yamamoto, S. / Kameda, A. / Kawagoe, S. / Inoue, N. / Yamada, M. / Yoshimura, N. / Tachibana, Y.
External linksJ. Med. Chem. / PubMed:35904556
MethodsX-ray diffraction
Resolution1.77 - 2.55 Å
Structure data

PDB-7wmc:
Crystal structure of macrocyclic peptide 1 bound to human Nicotinamide N-methyltransferase
Method: X-RAY DIFFRACTION / Resolution: 2.55 Å

PDB-7wmt:
Crystal structure of small molecule 13 bound to human Nicotinamide N-methyltransferase
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

Chemicals

ChemComp-HOH:
WATER

ChemComp-1IV:
[(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1-yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone

Source
  • homo sapiens (human)
  • unidentified (others)
KeywordsTRANSFERASE / Nicotinamide N-methyltransferase

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