Chlorine in PDB 4zbq: Crystal Structure of Equine Serum Albumin in Complex with Diclofenac

The structure of Crystal Structure of Equine Serum Albumin in Complex with Diclofenac, PDB code: 4zbq was solved by B.Sekula, A.Bujacz, G.Bujacz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.67 / 1.92
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	93.580, 93.580, 141.070, 90.00, 90.00, 120.00
R / Rfree (%)	16.9 / 19.9

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

Chlorine binding site 1 out of 4 in the Crystal Structure of Equine Serum Albumin in Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Equine Serum Albumin in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:65.2 occ:1.00 CL2 A:DIF601 0.0 65.2 1.0 C2 A:DIF601 1.7 50.1 1.0 C1 A:DIF601 2.6 49.9 1.0 C3 A:DIF601 2.8 50.3 1.0 C9 A:DIF601 3.0 48.0 1.0 N1 A:DIF601 3.2 48.6 1.0 C8 A:DIF601 3.2 47.5 1.0 CA A:VAL387 3.4 39.6 1.0 OG A:SER448 3.6 45.7 1.0 CG2 A:VAL387 3.6 43.5 1.0 CB A:SER448 3.7 38.9 1.0 CB A:ASN390 3.7 42.0 1.0 CB A:VAL387 3.8 41.8 1.0 C10 A:DIF601 3.8 47.8 1.0 O A:VAL387 3.9 42.0 1.0 CG1 A:VAL387 3.9 43.0 1.0 C6 A:DIF601 3.9 51.5 1.0 C4 A:DIF601 4.1 50.4 1.0 C A:VAL387 4.1 42.5 1.0 C7 A:DIF601 4.3 47.1 1.0 N A:VAL387 4.3 40.7 1.0 O A:LEU386 4.4 40.1 1.0 SG A:CYS391 4.4 45.9 1.0 C5 A:DIF601 4.5 51.6 1.0 CG A:ASN390 4.5 46.3 1.0 ND2 A:ASN390 4.7 48.3 1.0 C A:LEU386 4.7 40.6 1.0 N A:CYS391 4.7 40.8 1.0 CA A:ASN390 4.7 40.4 1.0 C11 A:DIF601 4.7 48.8 1.0 C12 A:DIF601 4.9 46.4 1.0 C A:ASN390 5.0 41.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Equine Serum Albumin in Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Equine Serum Albumin in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:66.8 occ:1.00 CL4 A:DIF601 0.0 66.8 1.0 C4 A:DIF601 1.7 50.4 1.0 C5 A:DIF601 2.7 51.6 1.0 C3 A:DIF601 2.7 50.3 1.0 N1 A:DIF601 3.0 48.6 1.0 O A:HOH701 3.1 47.8 1.0 O2 A:DIF601 3.3 61.4 1.0 CD2 A:LEU406 3.7 42.0 1.0 CD1 A:LEU452 3.9 36.3 0.5 C6 A:DIF601 4.0 51.5 1.0 CD2 A:LEU452 4.0 37.2 0.5 C8 A:DIF601 4.0 47.5 1.0 C2 A:DIF601 4.0 50.1 1.0 CD1 A:LEU406 4.1 44.7 1.0 CD1 A:LEU429 4.2 48.9 1.0 CB A:LEU429 4.2 44.3 1.0 NH1 A:ARG409 4.2 53.7 1.0 CD2 A:LEU429 4.2 48.6 1.0 CG A:LEU452 4.3 35.4 0.5 CG A:LEU429 4.4 45.8 1.0 C14 A:DIF601 4.5 60.1 1.0 C1 A:DIF601 4.5 49.9 1.0 CG A:LEU406 4.5 40.6 1.0 CD2 A:LEU452 4.5 37.6 0.5 CD1 A:LEU452 4.6 36.1 0.5 OD1 A:ASN390 4.7 45.9 1.0 C9 A:DIF601 4.7 48.0 1.0 CZ A:PHE402 4.8 42.1 1.0 C7 A:DIF601 4.9 47.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Equine Serum Albumin in Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Equine Serum Albumin in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:80.8 occ:1.00 CL2 A:DIF602 0.0 80.8 1.0 C2 A:DIF602 1.8 58.5 1.0 C3 A:DIF602 2.8 53.3 1.0 C1 A:DIF602 2.8 56.4 1.0 N1 A:DIF602 3.0 53.5 1.0 C8 A:DIF602 3.3 57.7 1.0 O A:ASP401 3.6 36.2 1.0 C9 A:DIF602 3.7 52.6 1.0 CB A:ASP401 3.7 43.5 1.0 CD A:LYS544 3.8 55.9 1.0 NZ A:LYS544 3.9 63.2 1.0 C7 A:DIF602 4.0 59.1 1.0 CG A:ASP401 4.1 49.3 1.0 C6 A:DIF602 4.1 54.8 1.0 CG1 A:VAL397 4.1 48.2 1.0 C A:ASP401 4.2 39.3 1.0 C4 A:DIF602 4.2 52.5 1.0 CG2 A:VAL397 4.2 44.9 1.0 CB A:VAL397 4.3 45.3 1.0 CE A:LYS544 4.5 57.6 1.0 CA A:ASP401 4.5 40.3 1.0 C13 A:DIF602 4.5 64.3 1.0 OD1 A:ASP401 4.5 56.0 1.0 OD2 A:ASP401 4.6 55.8 1.0 CB A:ALA405 4.6 38.0 1.0 C10 A:DIF602 4.6 53.5 1.0 C5 A:DIF602 4.7 50.6 1.0 CG A:LYS544 4.7 50.5 1.0 CD1 A:LEU393 4.8 50.4 1.0 C12 A:DIF602 4.9 57.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Equine Serum Albumin in Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Equine Serum Albumin in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:63.9 occ:1.00 CL4 A:DIF602 0.0 63.9 1.0 C4 A:DIF602 1.8 52.5 1.0 C3 A:DIF602 2.7 53.3 1.0 C5 A:DIF602 2.8 50.6 1.0 N1 A:DIF602 3.0 53.5 1.0 CB A:LYS540 3.3 52.4 1.0 CG2 A:VAL408 3.4 37.0 1.0 O A:HOH808 3.5 46.4 1.0 CA A:LYS540 3.6 50.5 1.0 O A:LYS540 3.6 45.5 1.0 CB A:VAL408 3.7 35.9 1.0 C8 A:DIF602 3.8 57.7 1.0 CA A:ALA405 3.9 36.1 1.0 CG1 A:VAL408 3.9 36.3 1.0 C A:LYS540 3.9 47.3 1.0 C6 A:DIF602 4.1 54.8 1.0 C2 A:DIF602 4.1 58.5 1.0 C9 A:DIF602 4.2 52.6 1.0 O A:ASN404 4.4 34.4 1.0 N A:ALA405 4.5 35.5 1.0 CB A:ALA405 4.5 38.0 1.0 CG A:LYS540 4.6 55.8 1.0 C1 A:DIF602 4.6 56.4 1.0 O A:ALA405 4.6 35.3 1.0 CB A:LEU543 4.6 40.1 1.0 C A:ASN404 4.7 35.4 1.0 O2 A:DIF602 4.7 70.1 1.0 C A:ALA405 4.7 36.4 1.0 CD A:LYS540 4.9 60.8 1.0 N A:LYS540 4.9 48.9 1.0 C7 A:DIF602 5.0 59.1 1.0

B.Sekula, A.Bujacz. Structural Insights Into the Competitive Binding of Diclofenac and Naproxen By Equine Serum Albumin. J.Med.Chem. V. 59 82 2016.
ISSN: ISSN 0022-2623
PubMed: 26652101
DOI: 10.1021/ACS.JMEDCHEM.5B00909