Chlorine in PDB 8bsg: Complex of Leporine Serum Albumin with Diclofenac

The structure of Complex of Leporine Serum Albumin with Diclofenac, PDB code: 8bsg was solved by A.Bujacz, J.Talaj, K.Zielinski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.65 / 1.89
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.78, 80.13, 104.1, 90, 90, 90
R / Rfree (%)	19.8 / 25.2

The structure of Complex of Leporine Serum Albumin with Diclofenac also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Complex of Leporine Serum Albumin with Diclofenac (pdb code 8bsg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Complex of Leporine Serum Albumin with Diclofenac, PDB code: 8bsg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Complex of Leporine Serum Albumin with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Complex of Leporine Serum Albumin with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:51.1 occ:1.00 CL2 A:DIF601 0.0 51.1 1.0 C2 A:DIF601 1.8 49.2 1.0 C3 A:DIF601 2.8 45.6 1.0 C1 A:DIF601 2.8 46.8 1.0 N1 A:DIF601 3.0 45.8 1.0 C8 A:DIF601 3.2 45.5 1.0 C9 A:DIF601 3.4 44.4 1.0 CB A:ASN391 3.6 42.5 1.0 CG1 A:VAL449 3.7 37.8 1.0 CG1 A:VAL388 3.7 41.8 1.0 CA A:VAL388 3.7 44.9 1.0 O A:VAL388 3.9 44.2 1.0 CG2 A:VAL388 3.9 37.7 1.0 CG2 A:VAL449 4.0 33.6 1.0 CB A:VAL388 4.0 41.4 1.0 C6 A:DIF601 4.1 46.4 1.0 C4 A:DIF601 4.1 46.7 1.0 C7 A:DIF601 4.2 48.0 1.0 C A:VAL388 4.3 45.5 1.0 SG A:CYS392 4.3 40.8 1.0 C10 A:DIF601 4.4 48.5 1.0 CB A:VAL449 4.4 35.9 1.0 N A:CYS392 4.5 43.3 1.0 C5 A:DIF601 4.6 43.1 1.0 CG A:ASN391 4.6 45.1 1.0 CA A:ASN391 4.7 42.7 1.0 C A:ASN391 4.8 41.9 1.0 O A:LEU387 4.8 48.1 1.0 N A:VAL388 4.8 45.3 1.0 C13 A:DIF601 4.9 49.8 1.0 ND2 A:ASN391 5.0 43.0 1.0

Chlorine binding site 2 out of 4 in the Complex of Leporine Serum Albumin with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Complex of Leporine Serum Albumin with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:43.7 occ:1.00 CL4 A:DIF601 0.0 43.7 1.0 C4 A:DIF601 1.8 46.7 1.0 C5 A:DIF601 2.7 43.1 1.0 C3 A:DIF601 2.8 45.6 1.0 N1 A:DIF601 3.1 45.8 1.0 O1 A:DIF601 3.3 47.1 1.0 O A:HOH836 3.8 41.6 1.0 OH A:TYR411 3.8 45.3 1.0 C8 A:DIF601 4.0 45.5 1.0 C6 A:DIF601 4.0 46.4 1.0 C2 A:DIF601 4.1 49.2 1.0 CD2 A:LEU407 4.1 35.2 1.0 NH1 A:ARG410 4.2 34.1 1.0 CE1 A:TYR411 4.4 38.2 1.0 CD1 A:LEU453 4.4 38.0 1.0 C14 A:DIF601 4.5 52.2 1.0 C9 A:DIF601 4.5 44.4 1.0 CZ A:TYR411 4.5 40.0 1.0 CD2 A:LEU430 4.6 30.5 1.0 C1 A:DIF601 4.6 46.8 1.0 CD2 A:LEU453 4.7 34.6 1.0 CD1 A:LEU407 4.7 36.0 1.0 CD1 A:LEU430 4.8 32.2 1.0 OD1 A:ASN391 4.8 48.1 1.0 CB A:LEU430 4.9 31.2 1.0 CG A:LEU453 5.0 34.2 1.0

Chlorine binding site 3 out of 4 in the Complex of Leporine Serum Albumin with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Complex of Leporine Serum Albumin with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:89.6 occ:1.00 CL2 A:DIF602 0.0 89.6 1.0 C2 A:DIF602 1.8 78.2 1.0 C3 A:DIF602 2.8 75.0 1.0 C1 A:DIF602 2.8 73.6 1.0 N1 A:DIF602 3.0 76.3 1.0 OD1 A:ASN402 3.2 45.7 1.0 CG A:ASN402 3.2 44.0 1.0 C8 A:DIF602 3.3 77.7 1.0 CE A:LYS545 3.4 72.1 1.0 C9 A:DIF602 3.5 77.3 1.0 CB A:ASN402 3.6 40.5 1.0 ND2 A:ASN402 3.7 46.5 1.0 NZ A:LYS545 3.9 76.0 1.0 O A:ASN402 4.1 31.8 1.0 C6 A:DIF602 4.1 63.9 1.0 CD A:LYS545 4.1 67.9 1.0 C4 A:DIF602 4.1 73.6 1.0 C7 A:DIF602 4.2 74.6 1.0 CD2 A:LEU398 4.2 39.0 1.0 CA A:ASN402 4.4 36.4 1.0 C10 A:DIF602 4.5 77.5 1.0 CD1 A:LEU398 4.5 37.6 1.0 C5 A:DIF602 4.6 68.7 1.0 C A:ASN402 4.7 33.1 1.0 C13 A:DIF602 4.7 71.2 1.0 CG A:LYS545 4.8 66.0 1.0 CG A:LEU398 5.0 39.5 1.0

Chlorine binding site 4 out of 4 in the Complex of Leporine Serum Albumin with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Complex of Leporine Serum Albumin with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:74.2 occ:1.00 CL4 A:DIF602 0.0 74.2 1.0 C4 A:DIF602 1.8 73.6 1.0 C3 A:DIF602 2.8 75.0 1.0 C5 A:DIF602 2.8 68.7 1.0 OD1 A:ASN541 2.9 52.1 1.0 N1 A:DIF602 3.0 76.3 1.0 CG A:ASN541 3.4 52.4 1.0 O1 A:DIF602 3.4 69.2 1.0 CG2 A:VAL409 3.4 30.0 1.0 CB A:VAL409 3.8 30.4 1.0 CB A:ASN541 3.8 52.0 1.0 C8 A:DIF602 3.9 77.7 1.0 CG1 A:VAL409 3.9 32.0 1.0 CA A:ASN541 4.0 50.0 1.0 C6 A:DIF602 4.1 63.9 1.0 C2 A:DIF602 4.2 78.2 1.0 ND2 A:ASN541 4.3 52.8 1.0 C9 A:DIF602 4.3 77.3 1.0 O A:HOH859 4.4 32.1 1.0 CD1 A:LEU544 4.4 48.9 1.0 C14 A:DIF602 4.6 72.5 1.0 O A:ASN405 4.6 29.6 1.0 C1 A:DIF602 4.7 73.6 1.0 CA A:ALA406 4.7 30.1 1.0 O A:ASN541 4.7 49.5 1.0 C A:ASN541 4.8 50.7 1.0 C7 A:DIF602 4.9 74.6 1.0

J.A.Talaj, K.Zielinski, A.Bujacz. Structural Investigation of Diclofenac Binding to Ovine, Caprine, and Leporine Serum Albumins. Int J Mol Sci V. 24 2023.
ISSN: ESSN 1422-0067
PubMed: 36675044
DOI: 10.3390/IJMS24021534