Sodium in PDB 4fxq: Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6

The structure of Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6, PDB code: 4fxq was solved by D.D.Visschedyk, S.Dimov, M.S.Kimber, H.W.Park, A.R.Merrill, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.50 / 1.96
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.310, 100.290, 191.090, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 22.7

The structure of Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6 also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Sodium atom in the Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6 (pdb code 4fxq). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6, PDB code: 4fxq:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na504 b:69.7 occ:1.00 NE2 A:HIS416 2.8 56.0 1.0 CD2 A:HIS416 3.7 50.7 1.0 CE1 A:HIS416 3.8 49.5 1.0 O A:HOH722 4.5 50.9 1.0 OE1 A:GLN329 4.5 82.4 1.0 CG A:HIS416 4.9 42.3 1.0 ND1 A:HIS416 4.9 41.8 1.0

Sodium binding site 2 out of 2 in the Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6 within 5.0Å range: probe atom residue distance (Å) B Occ B:Na503 b:67.4 occ:1.00 NE2 B:HIS416 2.9 38.4 1.0 CD2 B:HIS416 3.7 35.5 1.0 CE1 B:HIS416 3.9 42.9 1.0 O B:HOH697 4.4 51.3 1.0 CG B:HIS416 4.9 33.6 1.0

D.Visschedyk, A.Rochon, W.Tempel, S.Dimov, H.W.Park, A.R.Merrill. Certhrax Toxin, An Anthrax-Related Adp-Ribosyltransferase From Bacillus Cereus. J.Biol.Chem. V. 287 41089 2012.
ISSN: ISSN 0021-9258
PubMed: 22992735
DOI: 10.1074/JBC.M112.412809