Chlorine in PDB 4mjr: E. Coli Sliding Clamp in Complex with (S)-Carprofen

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

The structure of E. Coli Sliding Clamp in Complex with (S)-Carprofen, PDB code: 4mjr 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)	21.27 / 1.62
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.890, 64.190, 71.880, 74.01, 82.99, 84.03
R / Rfree (%)	18.9 / 22.5

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

Chlorine binding site 1 out of 4 in the E. Coli Sliding Clamp in Complex with (S)-Carprofen


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 (S)-Carprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:22.5 occ:1.00 O A:HOH504 3.0 22.2 1.0 N A:GLU6 3.4 17.6 1.0 NE2 A:GLN61 3.5 25.0 1.0 CG A:GLU6 3.5 23.9 1.0 ND1 A:HIS9 3.6 20.7 1.0 CE1 A:HIS9 3.7 20.1 1.0 CA A:VAL5 3.9 17.7 1.0 O A:HOH808 4.1 17.8 1.0 C A:VAL5 4.1 17.9 1.0 CG2 A:VAL5 4.1 19.6 1.0 CB A:GLU6 4.1 20.4 1.0 O A:HOH703 4.2 23.2 1.0 CA A:GLU6 4.4 18.6 1.0 CG A:GLN61 4.4 22.5 1.0 CG1 A:VAL60 4.4 17.6 1.0 CD A:GLN61 4.4 24.0 1.0 O A:THR4 4.5 18.0 1.0 CB A:VAL5 4.6 18.8 1.0 OE2 A:GLU87 4.7 30.9 1.0 CD A:GLU6 4.7 27.7 1.0 N A:VAL5 4.9 17.4 1.0 O A:HOH805 4.9 38.5 1.0 CG A:HIS9 4.9 18.9 1.0

Chlorine binding site 2 out of 4 in the E. Coli Sliding Clamp in Complex with (S)-Carprofen


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 (S)-Carprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:17.1 occ:0.80 CL A:0LA404 0.0 17.1 0.8 C3 A:0LA404 1.8 19.2 0.8 C2 A:0LA404 2.7 20.6 0.8 C4 A:0LA404 2.8 20.4 0.8 CA A:ARG176 3.5 11.0 1.0 N A:LEU177 3.5 10.2 1.0 C A:ARG176 3.5 10.6 1.0 CG1 A:VAL247 3.6 18.7 1.0 O A:VAL360 3.6 10.7 1.0 CB A:LEU177 3.7 10.1 1.0 O A:HIS175 3.8 11.6 1.0 N A:ARG176 3.8 11.5 1.0 CG1 A:VAL360 3.8 11.4 1.0 C A:HIS175 3.9 12.9 1.0 C1 A:0LA404 4.0 21.0 0.8 CB A:VAL360 4.0 10.9 1.0 C4A A:0LA404 4.0 22.5 0.8 C A:VAL360 4.1 10.7 1.0 O A:ARG176 4.2 11.1 1.0 CA A:LEU177 4.2 9.8 1.0 OG1 A:THR172 4.5 10.7 1.0 CG A:MET362 4.5 18.0 1.0 C9A A:0LA404 4.6 22.5 0.8 CA A:VAL360 4.7 10.8 1.0 N A:VAL361 4.7 10.8 1.0 N A:MET362 4.8 12.3 1.0 CA A:HIS175 4.9 14.1 1.0 CA A:VAL361 4.9 10.9 1.0 CB A:ARG176 4.9 11.1 1.0 N A:HIS175 5.0 14.1 1.0

Chlorine binding site 3 out of 4 in the E. Coli Sliding Clamp in Complex with (S)-Carprofen


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 (S)-Carprofen within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl406 b:23.7 occ:1.00 O B:LEU98 3.4 10.6 1.0 CG B:ARG100 3.5 18.7 1.0 CD B:ARG100 3.5 22.6 1.0 O B:ALA89 3.5 10.8 1.0 O B:HOH741 3.6 32.0 1.0 C B:LEU98 3.7 10.4 1.0 CB B:LEU98 3.8 12.0 1.0 N B:GLN91 3.8 9.9 1.0 CB B:ARG100 3.9 15.0 1.0 N B:ARG100 3.9 11.2 1.0 C B:ALA89 4.0 10.5 1.0 CB B:GLN91 4.1 12.7 1.0 N B:VAL99 4.1 9.6 1.0 C B:VAL90 4.1 10.1 1.0 CA B:VAL90 4.2 10.0 1.0 C B:VAL99 4.2 10.5 1.0 CA B:VAL99 4.2 10.0 1.0 N B:VAL90 4.3 10.1 1.0 NE B:ARG100 4.3 26.5 1.0 CA B:LEU98 4.4 10.6 1.0 CA B:ARG100 4.5 12.4 1.0 CB B:ALA89 4.5 10.8 1.0 CA B:GLN91 4.6 10.8 1.0 O B:VAL90 4.9 10.0 1.0 O B:VAL99 4.9 11.2 1.0 CA B:ALA89 5.0 10.5 1.0 CG B:LEU98 5.0 14.9 1.0

Chlorine binding site 4 out of 4 in the E. Coli Sliding Clamp in Complex with (S)-Carprofen


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of E. Coli Sliding Clamp in Complex with (S)-Carprofen within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl407 b:15.7 occ:1.00 O B:HOH608 2.9 17.8 1.0 O B:HOH623 3.1 18.3 1.0 N B:GLU6 3.1 12.5 1.0 NE2 B:GLN61 3.5 16.0 1.0 CA B:VAL5 3.7 11.6 0.5 CA B:VAL5 3.7 11.4 0.5 CB B:GLU6 3.8 15.8 1.0 O B:HOH529 3.8 12.4 1.0 CG2 B:VAL60 3.9 13.4 1.0 C B:VAL5 3.9 11.9 1.0 CG1 B:VAL5 4.0 11.1 0.5 CA B:GLU6 4.1 13.7 1.0 CG B:GLN61 4.3 13.9 1.0 CB B:VAL5 4.3 11.8 0.5 CB B:VAL5 4.4 11.5 0.5 CD B:GLN61 4.4 14.2 1.0 CD2 B:HIS9 4.4 20.3 0.5 O B:THR4 4.5 11.8 1.0 CG1 B:VAL5 4.5 12.0 0.5 O B:HOH546 4.6 16.7 1.0 CG B:HIS9 4.6 20.1 0.5 CB B:HIS9 4.7 20.0 0.5 CG2 B:VAL5 4.8 11.6 0.5 N B:VAL5 4.9 11.2 1.0 ND1 B:HIS9 4.9 26.1 0.5 OE1 B:GLU87 5.0 18.0 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