Calcium in PDB 4mjq: E. Coli Sliding Clamp in Complex with Bromfenac

All present enzymatic activity of E. Coli Sliding Clamp in Complex with Bromfenac:
2.7.7.7;

The structure of E. Coli Sliding Clamp in Complex with Bromfenac, PDB code: 4mjq was solved by Z.Yin, A.J.Oakley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.98 / 1.73
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.993, 65.512, 73.438, 73.03, 85.29, 85.65
R / Rfree (%)	18.5 / 21.8

The structure of E. Coli Sliding Clamp in Complex with Bromfenac also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	2 atoms

The binding sites of Calcium atom in the E. Coli Sliding Clamp in Complex with Bromfenac (pdb code 4mjq). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the E. Coli Sliding Clamp in Complex with Bromfenac, PDB code: 4mjq:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the E. Coli Sliding Clamp in Complex with Bromfenac


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of E. Coli Sliding Clamp in Complex with Bromfenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:44.7 occ:1.00 OG A:SER181 3.1 18.9 1.0 O A:HOH761 3.3 39.3 1.0 O A:SER356 3.4 15.9 1.0 CB A:SER181 3.7 15.7 1.0 O A:GLN355 3.8 20.4 1.0 O A:HOH735 3.9 32.8 1.0 N A:SER181 3.9 12.9 1.0 C A:SER356 3.9 16.8 1.0 CG2 A:VAL179 4.3 10.4 1.0 CA A:SER356 4.4 18.4 1.0 CA A:SER181 4.4 14.5 1.0 O A:VAL179 4.5 11.3 1.0 O A:HOH661 4.5 27.4 1.0 C A:CYS180 4.5 11.7 1.0 CA A:CYS180 4.6 11.3 1.0 N A:ALA357 4.7 14.9 1.0 C A:VAL179 4.8 10.9 1.0 O A:HOH808 4.8 32.5 1.0 C A:GLN355 4.8 20.2 1.0 N A:CYS180 4.9 11.1 1.0 CG1 A:VAL179 4.9 11.0 1.0 CA A:ALA357 4.9 14.0 1.0 NE A:ARG168 5.0 15.8 1.0

Calcium binding site 2 out of 3 in the E. Coli Sliding Clamp in Complex with Bromfenac


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of E. Coli Sliding Clamp in Complex with Bromfenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:39.5 occ:1.00 OE1 A:GLU202 3.3 21.2 0.5 O A:GLY46 3.5 14.8 1.0 OE2 A:GLU202 3.5 21.3 0.5 C A:GLY46 3.7 15.5 1.0 CD A:GLU202 3.8 20.9 0.5 N A:THR47 3.9 15.9 1.0 O A:GLY19 3.9 43.8 1.0 CA A:THR47 3.9 16.8 1.0 O A:MET51 4.0 15.6 1.0 CA A:GLU52 4.1 17.2 1.0 N A:MET53 4.1 15.7 1.0 C A:GLU52 4.3 16.2 1.0 C A:GLY19 4.3 41.9 1.0 C A:THR47 4.4 17.9 1.0 CB A:MET53 4.4 16.9 1.0 CG A:MET51 4.4 16.4 1.0 O A:VAL17 4.5 23.0 1.0 C A:MET51 4.5 16.0 1.0 N A:ASP48 4.5 17.3 1.0 CA A:GLY46 4.5 15.2 1.0 N A:GLU52 4.5 16.1 1.0 CA A:MET53 4.9 15.4 1.0 CE A:MET51 5.0 20.0 1.0

Calcium binding site 3 out of 3 in the E. Coli Sliding Clamp in Complex with Bromfenac


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of E. Coli Sliding Clamp in Complex with Bromfenac within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca402 b:46.0 occ:1.00 OG B:SER181 3.2 27.0 1.0 O B:SER356 3.4 20.0 1.0 CB B:SER181 3.6 24.0 1.0 O B:GLN355 3.7 23.0 1.0 N B:SER181 3.9 21.6 1.0 C B:SER356 4.1 21.5 1.0 CA B:SER181 4.4 23.2 1.0 CG2 B:VAL179 4.4 16.8 1.0 C B:CYS180 4.5 20.1 1.0 CA B:SER356 4.6 22.0 1.0 O B:HOH669 4.6 27.1 1.0 O B:VAL179 4.6 16.9 1.0 CA B:CYS180 4.6 18.9 1.0 C B:GLN355 4.8 22.7 1.0 C B:VAL179 4.9 17.7 1.0 N B:CYS180 4.9 18.2 1.0 N B:ALA357 4.9 19.4 1.0 CG1 B:VAL179 5.0 17.1 1.0

Z.Yin, Y.Wang, L.R.Whittell, S.Jergic, M.Liu, E.Harry, N.E.Dixon, M.J.Kelso, J.L.Beck, A.J.Oakley. Dna Replication Is the Target For the Antibacterial Effects of Nonsteroidal Anti-Inflammatory Drugs. Chem.Biol. V. 21 481 2014.
ISSN: ISSN 1074-5521
PubMed: 24631121
DOI: 10.1016/J.CHEMBIOL.2014.02.009