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PDBsum entry 4z69
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Transport protein
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PDB id
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4z69
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References listed in PDB file
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Key reference
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Title
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Structural basis of non-Steroidal anti-Inflammatory drug diclofenac binding to human serum albumin.
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Authors
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Y.Zhang,
P.Lee,
S.Liang,
Z.Zhou,
X.Wu,
F.Yang,
H.Liang.
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Ref.
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Chem Biol Drug Des, 2015,
86,
1178-1184.
[DOI no: ]
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PubMed id
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Abstract
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Human serum albumin (HSA) is the most abundant protein in plasma, which plays a
central role in drug pharmacokinetics because most compounds bound to HSA in
blood circulation. To understand binding characterization of non-steroidal
anti-inflammatory drugs to HSA, we resolved the structure of diclofenac and HSA
complex by X-ray crystallography. HSA-palmitic acid-diclofenac structure reveals
two distinct binding sites for three diclofenac in HSA. One diclofenac is
located at the IB subdomain, and its carboxylate group projects toward polar
environment, forming hydrogen bond with one water molecule. The other two
diclofenac molecules cobind in big hydrophobic cavity of the IIA subdomain
without interactive association. Among them, one binds in main chamber of big
hydrophobic cavity, and its carboxylate group forms hydrogen bonds with Lys199
and Arg218, as well as one water molecule, whereas another diclofenac binds in
side chamber, its carboxylate group projects out cavity, forming hydrogen bond
with Ser480.
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