Chlorine in PDB 4n95: E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione

All present enzymatic activity of E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione:
2.7.7.7;

The structure of E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione, PDB code: 4n95 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)	28.32 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.720, 64.040, 71.700, 73.88, 82.29, 84.03
R / Rfree (%)	18.6 / 22.4

The structure of E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Chlorine atom in the E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione (pdb code 4n95). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione, PDB code: 4n95:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione


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 5-Chloroindoline-2,3-Dione within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:44.7 occ:1.00 CLA A:2HQ401 0.0 44.7 1.0 CAA A:2HQ401 1.7 47.5 1.0 CAF A:2HQ401 2.7 47.4 1.0 CAB A:2HQ401 2.7 47.9 1.0 O A:HIS175 3.4 14.1 1.0 CA A:ARG176 3.4 12.7 1.0 C A:HIS175 3.5 14.5 1.0 O A:VAL360 3.6 10.8 1.0 N A:ARG176 3.6 13.3 1.0 C A:ARG176 3.7 11.8 1.0 N A:LEU177 3.7 11.4 1.0 CAE A:2HQ401 4.0 49.7 1.0 CAC A:2HQ401 4.0 49.6 1.0 CG1 A:VAL247 4.0 19.0 1.0 CG1 A:VAL360 4.0 12.3 1.0 C A:VAL360 4.1 11.4 1.0 CB A:LEU177 4.1 11.1 1.0 CG A:MET362 4.2 21.4 1.0 CB A:VAL360 4.3 12.0 1.0 O A:ARG176 4.4 12.1 1.0 N A:MET362 4.4 14.5 1.0 CA A:HIS175 4.4 15.8 1.0 CAD A:2HQ401 4.5 50.0 1.0 CA A:LEU177 4.6 10.8 1.0 N A:VAL361 4.6 11.6 1.0 N A:HIS175 4.6 15.7 1.0 CA A:VAL361 4.7 12.2 1.0 O A:GLY174 4.7 16.6 1.0 OG A:SER346 4.7 15.8 0.5 OG1 A:THR172 4.7 12.0 1.0 C A:GLY174 4.8 15.9 1.0 C A:VAL361 4.8 13.1 1.0 CB A:ARG176 4.8 12.7 1.0 CA A:VAL360 4.8 11.8 1.0

Chlorine binding site 2 out of 2 in the E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione


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 5-Chloroindoline-2,3-Dione within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:44.8 occ:1.00 O A:HOH717 3.2 36.6 1.0 N A:ALA58 3.3 16.4 1.0 CB A:ALA58 3.9 17.1 1.0 O A:HOH671 4.0 27.6 1.0 CA A:VAL57 4.1 15.8 1.0 CA A:ALA58 4.1 16.8 1.0 C A:VAL57 4.2 15.4 1.0 CG1 A:VAL57 4.3 17.6 1.0 O A:ALA58 4.5 17.2 1.0 O A:HOH743 4.6 39.1 1.0 CB A:VAL57 4.8 16.2 1.0 C A:ALA58 4.8 17.5 1.0 OD2 A:ASP229 4.9 26.4 1.0 O A:ARG56 5.0 15.0 1.0

Z.Yin, L.R.Whittell, Y.Wang, S.Jergic, M.Liu, E.J.Harry, N.E.Dixon, J.L.Beck, M.J.Kelso, A.J.Oakley. Discovery of Lead Compounds Targeting the Bacterial Sliding Clamp Using A Fragment-Based Approach. J.Med.Chem. V. 57 2799 2014.
ISSN: ISSN 0022-2623
PubMed: 24592885
DOI: 10.1021/JM500122R