Calcium 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:

Chlorine

(Cl)

2 atoms

The binding sites of Calcium 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 Calcium atom.
In total 4 binding sites of Calcium where determined in the E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione, PDB code: 4n95:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione


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 5-Chloroindoline-2,3-Dione within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca407 b:39.7 occ:1.00 O A:THR110 2.3 16.4 1.0 O A:HOH643 2.4 43.4 1.0 O A:HOH708 2.7 37.8 1.0 OE1 A:GLU95 2.7 36.4 1.0 C A:THR110 3.5 17.6 1.0 CD A:GLU95 3.8 34.0 1.0 OG A:SER109 4.2 18.2 0.7 O A:HOH582 4.2 16.9 1.0 OG1 A:THR110 4.2 16.8 1.0 N A:THR110 4.3 17.0 1.0 CB A:GLU95 4.3 29.2 1.0 CD2 A:LEU111 4.4 19.6 1.0 O A:GLU95 4.4 22.9 1.0 N A:LEU111 4.4 17.5 1.0 CA A:LEU111 4.4 18.0 1.0 CA A:THR110 4.4 17.2 1.0 CG A:GLU95 4.5 31.3 1.0 CA A:GLU95 4.6 26.6 1.0 OE2 A:GLU95 4.7 37.0 1.0 CG A:LEU111 4.9 19.2 1.0 CB A:THR110 5.0 17.1 1.0 C A:GLU95 5.0 24.5 1.0

Calcium binding site 2 out of 4 in the E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione


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 5-Chloroindoline-2,3-Dione within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca408 b:54.3 occ:1.00 OD1 A:ASN32 2.8 18.9 1.0 O A:SER109 2.9 17.6 1.0 C A:SER109 3.4 17.4 1.0 C A:THR110 3.5 17.6 1.0 OG A:SER109 3.5 17.5 0.3 N A:LEU111 3.5 17.5 1.0 CA A:THR110 3.6 17.2 1.0 CD A:PRO71 3.7 17.7 1.0 CG A:ASN32 3.7 18.5 1.0 N A:THR110 3.7 17.0 1.0 ND2 A:ASN32 3.9 17.9 1.0 CG A:LEU111 3.9 19.2 1.0 O A:THR110 4.0 16.4 1.0 CG A:PRO71 4.0 18.4 1.0 O A:THR69 4.2 15.2 1.0 N A:PRO71 4.2 17.4 1.0 CD1 A:LEU111 4.2 19.5 1.0 CB A:SER109 4.3 17.4 0.3 CB A:LEU111 4.3 18.1 1.0 CB A:SER109 4.4 17.6 0.7 CA A:VAL70 4.4 15.5 1.0 OG A:SER109 4.4 18.2 0.7 O A:HOH643 4.4 43.4 1.0 CA A:SER109 4.5 17.1 0.3 CA A:SER109 4.5 17.1 0.7 CA A:LEU111 4.5 18.0 1.0 C A:VAL70 4.6 16.0 1.0 O A:HOH637 4.6 37.5 1.0 C A:THR69 4.8 14.7 1.0 OG1 A:THR69 4.9 14.5 1.0 N A:VAL70 5.0 14.6 1.0

Calcium binding site 3 out of 4 in the E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione


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 5-Chloroindoline-2,3-Dione within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca409 b:53.5 occ:1.00 O A:HIS226 3.6 13.8 1.0 O A:PRO213 3.9 14.5 1.0 CB A:ARG215 4.1 16.6 1.0 C A:HIS226 4.3 15.2 1.0 N A:ARG215 4.3 14.7 1.0 CG A:HIS226 4.4 20.3 1.0 CD2 A:HIS226 4.5 22.4 1.0 CB A:HIS226 4.5 17.6 1.0 C A:PRO213 4.6 16.2 1.0 CA A:VAL227 4.7 16.5 1.0 N A:VAL227 4.8 15.6 1.0 CA A:ARG215 4.9 15.5 1.0 ND1 A:HIS226 4.9 22.0 1.0 N A:GLY228 4.9 16.7 1.0 CB A:PRO213 4.9 17.9 1.0

Calcium binding site 4 out of 4 in the E. Coli Sliding Clamp in Complex with 5-Chloroindoline-2,3-Dione


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 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:Ca410 b:38.8 occ:1.00 O A:HOH711 2.5 29.4 1.0 O A:GLY85 2.5 20.0 1.0 OE2 A:GLU87 2.8 37.8 1.0 C A:GLY85 3.6 19.8 1.0 CD A:GLU87 3.6 32.6 1.0 CA A:GLY85 4.0 19.8 1.0 CG A:GLU87 4.1 28.6 1.0 CD A:GLU6 4.4 27.2 1.0 O A:HOH591 4.4 25.6 1.0 CG A:GLU6 4.4 23.9 1.0 OE1 A:GLU87 4.5 37.6 1.0 OE1 A:GLU6 4.6 30.4 1.0 OE2 A:GLU6 4.6 30.1 1.0 O A:ALA86 4.6 18.3 1.0 C A:ALA86 4.7 18.6 1.0 N A:ALA86 4.7 18.8 1.0 N A:GLU87 4.9 19.5 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