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Structure paper

TitleA combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Journal, issue, pagesBioorg. Med. Chem., Vol. 18, Page 7486-7496, Year 2010
Publish dateFeb 17, 2010 (structure data deposition date)
AuthorsButtar, D. / Colclough, N. / Gerhardt, S. / Macfaul, P.A. / Phillips, S.D. / Plowright, A. / Whittamore, P. / Tam, K. / Maskos, K. / Steinbacher, S. / Steuber, H.
External linksBioorg. Med. Chem. / PubMed:20869876
MethodsX-ray diffraction
Resolution2.6 - 2.8 Å
Structure data

PDB-3lu6:
Human serum albumin in complex with compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-3lu7:
Human serum albumin in complex with compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-3lu8:
Human serum albumin in complex with compound 3
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-IMX:
[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid

ChemComp-HOH:
WATER

ChemComp-IPX:
4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]butanoic acid

ChemComp-PO4:
PHOSPHATE ION

ChemComp-IQX:
N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide

Source
  • homo sapiens (human)
KeywordsTRANSPORT PROTEIN / Binding Sites / Ligands / Protein Binding / Serum Albumin / HSA / PROTEROS BIOSTRUCTURES GMBH / ASTRAZENECA / Drug Design

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