4ZBQ: Crystal Structure of Equine Serum Albumin in complex with Diclofenac

Citation:
Abstract
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. On the basis of the crystal structure of ESA/Dic determined to a resolution of 1.92 A and the structure of the previously described ESA/Nps complex (2.42 A), it was found that both NSAIDs bind within drug site 2 (DS2) of ESA and 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.
PDB ID: 4ZBQDownload
MMDB ID: 135012
PDB Deposition Date: 2015/4/15
Updated in MMDB: 2015/12
Experimental Method:
x-ray diffraction
Resolution: 1.92  Å
Source Organism:
Similar Structures:
Biological Unit for 4ZBQ: monomeric; determined by author and by software (PISA)
Molecular Components in 4ZBQ
Label Count Molecule
Protein (1 molecule)
1
Serum Albumin
Molecule annotation
Chemicals (7 molecules)
1
2
2
2
3
1
4
1
5
1
* Click molecule labels to explore molecular sequence information.

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