Calcium in PDB 4n94: E. Coli Sliding Clamp in Complex with 3,4-Difluorobenzamide

All present enzymatic activity of E. Coli Sliding Clamp in Complex with 3,4-Difluorobenzamide:
2.7.7.7;

The structure of E. Coli Sliding Clamp in Complex with 3,4-Difluorobenzamide, PDB code: 4n94 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)	28.91 / 1.73
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.740, 64.510, 71.720, 74.01, 83.21, 84.54
R / Rfree (%)	24.9 / 29.3

The structure of E. Coli Sliding Clamp in Complex with 3,4-Difluorobenzamide also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Calcium atom in the E. Coli Sliding Clamp in Complex with 3,4-Difluorobenzamide (pdb code 4n94). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the E. Coli Sliding Clamp in Complex with 3,4-Difluorobenzamide, PDB code: 4n94:
Jump to Calcium binding site number: 1; 2;

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


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 3,4-Difluorobenzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca403 b:40.0 occ:1.00 O B:GLY85 2.2 17.5 1.0 O B:HOH663 2.3 34.3 1.0 OE2 B:GLU87 2.4 24.7 1.0 OE2 B:GLU6 2.8 26.1 1.0 C B:GLY85 3.3 16.8 1.0 CD B:GLU87 3.5 21.8 1.0 CG B:GLU87 3.8 20.5 1.0 CD B:GLU6 3.8 24.2 1.0 CA B:GLY85 4.0 17.4 1.0 O B:HOH519 4.1 18.9 1.0 N B:ALA86 4.4 15.8 1.0 N B:GLU87 4.4 15.2 1.0 CG B:GLU6 4.5 20.5 1.0 C B:ALA86 4.5 15.2 1.0 OE1 B:GLU87 4.6 23.1 1.0 OE1 B:GLU6 4.7 27.5 1.0 CA B:ALA86 4.7 16.1 1.0 O B:HOH507 5.0 19.8 1.0 CB B:GLU87 5.0 18.0 1.0

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


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 3,4-Difluorobenzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca404 b:51.5 occ:1.00 OG B:SER181 3.1 23.0 1.0 O B:SER356 3.4 26.5 1.0 CB B:SER181 3.6 20.6 1.0 O B:GLN355 3.8 24.2 1.0 N B:SER181 4.0 18.6 1.0 CG2 B:VAL179 4.1 14.7 1.0 C B:SER356 4.2 23.5 1.0 CA B:SER181 4.5 19.7 1.0 CG1 B:VAL179 4.5 15.2 1.0 C B:CYS180 4.7 17.9 1.0 CA B:SER356 4.8 23.3 1.0 CA B:CYS180 4.9 16.7 1.0 O B:VAL179 4.9 15.5 1.0 C B:GLN355 4.9 24.8 1.0 C B:VAL179 4.9 15.4 1.0 CB B:VAL179 4.9 14.9 1.0 N B:CYS180 5.0 16.1 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