Chlorine in PDB 4n96: E. Coli Sliding Clamp in Complex with 6-Nitroindazole

All present enzymatic activity of E. Coli Sliding Clamp in Complex with 6-Nitroindazole:
2.7.7.7;

The structure of E. Coli Sliding Clamp in Complex with 6-Nitroindazole, PDB code: 4n96 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)	28.72 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.880, 64.670, 72.020, 73.97, 83.55, 84.36
R / Rfree (%)	22.7 / 27.5

The structure of E. Coli Sliding Clamp in Complex with 6-Nitroindazole also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Chlorine atom in the E. Coli Sliding Clamp in Complex with 6-Nitroindazole (pdb code 4n96). 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 6-Nitroindazole, PDB code: 4n96:
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 6-Nitroindazole


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 6-Nitroindazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:35.3 occ:1.00 N A:ALA58 3.3 14.7 1.0 CB A:ALA58 3.8 15.9 1.0 O A:HOH630 4.1 21.8 1.0 CA A:VAL57 4.1 15.0 1.0 CA A:ALA58 4.1 15.3 1.0 C A:VAL57 4.2 14.4 1.0 CG1 A:VAL57 4.3 15.9 1.0 O A:ALA58 4.6 15.6 1.0 OD2 A:ASP229 4.8 22.0 1.0 CB A:VAL57 4.8 15.1 1.0 C A:ALA58 4.9 15.7 1.0 O A:ARG56 4.9 14.2 1.0

Chlorine binding site 2 out of 4 in the E. Coli Sliding Clamp in Complex with 6-Nitroindazole


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 6-Nitroindazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:51.7 occ:1.00 CB A:ARG105 4.1 22.1 1.0 O A:HOH696 4.2 20.0 1.0 OG A:SER107 4.2 24.6 1.0 N A:SER107 4.2 19.6 1.0 C A:PHE106 4.3 18.8 1.0 CB A:SER107 4.3 21.3 1.0 N A:PHE106 4.3 18.9 1.0 C A:ARG105 4.3 20.8 1.0 NE A:ARG105 4.4 26.8 1.0 O A:ARG105 4.4 21.3 1.0 O B:GLU301 4.4 22.2 1.0 CA A:PHE106 4.5 18.7 1.0 NH2 A:ARG105 4.5 28.2 1.0 CB B:GLU301 4.5 28.3 1.0 O A:PHE106 4.6 20.9 1.0 C B:GLU301 4.8 23.3 1.0 CA A:SER107 4.9 20.5 1.0 CZ A:ARG105 4.9 28.0 1.0 CA A:ARG105 4.9 20.9 1.0

Chlorine binding site 3 out of 4 in the E. Coli Sliding Clamp in Complex with 6-Nitroindazole


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 6-Nitroindazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:42.6 occ:1.00 ND1 A:HIS226 2.7 18.9 1.0 CB A:HIS226 3.3 16.2 1.0 CG A:HIS226 3.4 17.7 1.0 CG1 A:ILE231 3.6 15.4 1.0 CD1 A:ILE231 3.6 15.3 1.0 O A:HOH542 3.8 26.6 1.0 CE1 A:HIS226 3.8 18.6 1.0 O A:HOH632 3.9 28.0 1.0 CA A:HIS226 4.4 14.8 1.0 O A:PHE230 4.6 15.3 1.0 CD2 A:HIS226 4.6 18.4 1.0 O A:GLY228 4.6 17.9 1.0 NE2 A:HIS226 4.8 19.1 1.0 CB A:ILE231 5.0 15.3 1.0

Chlorine binding site 4 out of 4 in the E. Coli Sliding Clamp in Complex with 6-Nitroindazole


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 6-Nitroindazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:41.1 occ:1.00 OG A:SER181 3.0 20.1 1.0 CB A:SER181 3.8 16.6 1.0 O A:SER356 4.0 22.6 1.0 CG2 A:VAL179 4.0 11.7 1.0 N A:SER181 4.0 14.2 1.0 C A:CYS180 4.4 13.1 1.0 CG1 A:VAL179 4.5 12.3 1.0 O A:VAL179 4.5 12.7 1.0 CD A:ARG168 4.6 18.7 1.0 CA A:SER181 4.6 15.1 1.0 CA A:CYS180 4.6 12.3 1.0 C A:VAL179 4.6 12.4 1.0 N A:CYS180 4.7 12.3 1.0 C A:SER356 4.7 22.5 1.0 O A:GLN355 4.8 32.9 1.0 CB A:VAL179 4.8 12.1 1.0 CE2 A:TYR244 4.9 16.5 1.0 NH1 A:ARG168 5.0 23.1 1.0 OH A:TYR244 5.0 17.7 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