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Structure paper

TitleDiscovery and structure-guided fragment-linking of 4-(2,3-dichlorobenzoyl)-1-methyl-pyrrole-2-carboxamide as a pyruvate kinase M2 activator
Journal, issue, pagesBioorg. Med. Chem., Vol. 25, Page 3540-3546, Year 2017
Publish dateJan 27, 2017 (structure data deposition date)
AuthorsMatsui, Y. / Yasumatsu, I. / Asahi, T. / Kitamura, T. / Kanai, K. / Ubukata, O. / Hayasaka, H. / Takaishi, S. / Hanzawa, H. / Katakura, S.
External linksBioorg. Med. Chem. / PubMed:28511909
MethodsX-ray diffraction
Resolution2.1 - 3 Å
Structure data

PDB-5x1v:
PKM2 in complex with compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5x1w:
PKM2 in complex with compound 5
Method: X-RAY DIFFRACTION / Resolution: 3 Å

Chemicals

ChemComp-FBP:
1,6-di-O-phosphono-beta-D-fructofuranose

ChemComp-7XX:
4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-7Y0:
4-[2,3-bis(chloranyl)phenyl]carbonyl-N-[2-[[4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrol-2-yl]carbonylamino]ethyl]-1-methyl-pyrrole-2-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / activator / complex

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