4zbq

Crystal Structure of Equine Serum Albumin in complex with Diclofenac

spinqualitylabelsall models 4zbq, resolution 1.92Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4zbq is a 1 chain structure with sequence from Equus caballus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: ACT, DIF, LMR, SIN, TLA Related: 4ot2, 4j2v, 4f5t, 4f5u Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed The binding modes to equine serum albumin (ESA) of two nonsteroidal anti-inflammatory drugs (NSAIDs), diclofenac (Dic) and naproxen (Nps), were studied by X-ray crystallography and isothermal titration calorimetry. Based on the crystal structure of ESA/Dic determined to the resolution of 1.92 A and on the structure the previously described ESA/Nps complex (2.42 A) it was found that both NSAIDs bind within Drug Site 2 (DS2) of ESA and, in addition, both occupy secondary binding sites in separate cavities of domain II (Nps) and domain III (Dic). The two structures of the ternary complex ESA/Dic/Nps, obtained by competitive cocrystallization (2.19 A) and through a displacement experiment (2.35 A), were determined to investigate possible competition of these widely used pharmaceutical drugs in binding to ESA. In these complexes Nps occupies the DS2 pocket common for both drugs, whereas the other distinct binding sites of Dic and Nps remain unaffected. These results suggest that combined application of both drugs may result in increased concentration of free diclofenac in plasma. Structural insights into the competitive binding of diclofenac and naproxen by equine serum albumin.,Sekula B, Bujacz AD J Med Chem. 2015 Dec 10. PMID:26652101 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Albumin 3D structures

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