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TitleInteraction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 7, Page 435-439, Year 2016
Publish dateAug 7, 2015 (structure data deposition date)
AuthorsTagami, U. / Takahashi, K. / Igarashi, S. / Ejima, C. / Yoshida, T. / Takeshita, S. / Miyanaga, W. / Sugiki, M. / Tokumasu, M. / Hatanaka, T. ...Tagami, U. / Takahashi, K. / Igarashi, S. / Ejima, C. / Yoshida, T. / Takeshita, S. / Miyanaga, W. / Sugiki, M. / Tokumasu, M. / Hatanaka, T. / Kashiwagi, T. / Ishikawa, K. / Miyano, H. / Mizukoshi, T.
External linksAcs Med. Chem. Lett. / PubMed:27096055
MethodsX-ray diffraction
Resolution1.65 - 1.81 Å
Structure data

PDB-5d45:
Crystal Structure of FABP4 in complex with 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-5d47:
Crystal Structure of FABP4 in complex with 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl] propanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5d48:
Crystal Structure of FABP4 in complex with 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy) phenyl]-1H-indol-1-yl}propanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-5d4a:
Crystal Structure of FABP4 in complex with 3-(2-phenyl-1H-indol-1-yl)propanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-57P:
3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid

ChemComp-HOH:
WATER

ChemComp-L19:
3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid

ChemComp-L96:
3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid

ChemComp-PO4:
PHOSPHATE ION

ChemComp-57Q:
3-(2-phenyl-1H-indol-1-yl)propanoic acid

Source
  • homo sapiens (human)
KeywordsLIPID BINDING PROTEIN / FATTY ACID BINDING PROTEIN

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