Chlorine in PDB 4mjp: E. Coli Sliding Clamp in Complex with (R)-Vedaprofen

All present enzymatic activity of E. Coli Sliding Clamp in Complex with (R)-Vedaprofen:
2.7.7.7;

The structure of E. Coli Sliding Clamp in Complex with (R)-Vedaprofen, PDB code: 4mjp 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)	28.59 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	79.711, 66.950, 81.045, 90.00, 113.51, 90.00
R / Rfree (%)	19.2 / 23.7

The structure of E. Coli Sliding Clamp in Complex with (R)-Vedaprofen also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

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

Chlorine binding site 1 out of 3 in the E. Coli Sliding Clamp in Complex with (R)-Vedaprofen


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of E. Coli Sliding Clamp in Complex with (R)-Vedaprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:57.6 occ:1.00 NH1 B:ARG105 3.9 40.1 1.0 O A:HOH637 4.0 28.6 1.0 CB A:GLU303 4.3 17.4 1.0 O A:HOH620 4.4 27.1 1.0 CB A:GLU301 4.4 21.3 1.0 CB B:ARG105 4.4 23.2 1.0 OE1 A:GLU301 4.6 26.8 1.0 O A:GLU301 4.7 17.3 1.0 O B:ARG105 4.7 17.7 1.0 OE1 A:GLU303 4.8 23.6 1.0 N A:GLU303 4.9 16.1 1.0 C B:ARG105 4.9 18.0 1.0 CD A:GLU301 4.9 24.9 1.0 C A:GLU301 5.0 18.4 1.0

Chlorine binding site 2 out of 3 in the E. Coli Sliding Clamp in Complex with (R)-Vedaprofen


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of E. Coli Sliding Clamp in Complex with (R)-Vedaprofen within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:26.0 occ:1.00 O B:HOH795 2.6 12.5 1.0 O B:LEU262 2.7 11.9 1.0 O B:HOH502 2.8 13.1 1.0 NH2 B:ARG269 3.0 11.1 1.0 C B:LEU262 3.5 12.5 1.0 N B:ALA266 3.5 10.8 1.0 O B:HOH583 3.7 14.8 1.0 CA B:LEU262 3.7 13.1 1.0 CD2 B:LEU262 3.7 13.7 1.0 CB B:ALA266 3.7 10.6 1.0 CZ B:ARG269 4.0 10.7 1.0 CA B:ALA266 4.0 10.5 1.0 CB B:LEU262 4.1 13.3 1.0 CB B:GLN265 4.1 13.1 1.0 NH1 B:ARG269 4.1 10.8 1.0 C B:GLN265 4.2 11.5 1.0 O B:HOH619 4.4 16.1 1.0 CG B:LEU262 4.5 13.6 1.0 CA B:GLN265 4.6 12.1 1.0 CD2 B:LEU306 4.6 24.7 1.0 N B:LEU263 4.8 12.2 1.0 CG B:LEU306 4.8 24.1 1.0 N B:GLN265 4.9 11.8 1.0 OE1 B:GLU304 4.9 11.4 1.0 O A:HOH512 5.0 22.0 1.0 O B:ASP261 5.0 13.5 1.0 O B:GLN265 5.0 11.8 1.0

Chlorine binding site 3 out of 3 in the E. Coli Sliding Clamp in Complex with (R)-Vedaprofen


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of E. Coli Sliding Clamp in Complex with (R)-Vedaprofen within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:45.6 occ:1.00 O B:HOH580 4.1 21.3 1.0 O B:HOH544 4.1 15.2 1.0 CB B:GLU303 4.1 14.2 1.0 CB A:ARG105 4.2 16.7 1.0 NE A:ARG105 4.2 20.7 0.6 O A:ARG105 4.5 13.1 1.0 OE1 B:GLU303 4.6 16.5 1.0 CB B:GLU301 4.6 16.3 1.0 N B:GLU303 4.7 12.9 1.0 C A:ARG105 4.7 14.1 1.0 CD A:ARG105 4.7 19.9 1.0 O B:GLU301 4.7 13.4 1.0 C B:ALA302 4.9 12.9 1.0 CD B:GLU303 4.9 15.9 1.0 C B:GLU301 5.0 14.4 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