Fluorine 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:

Chlorine	(Cl)	3 atoms
Sodium	(Na)	2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6, PDB code: 4fxq:
Jump to Fluorine binding site number: 1; 2;

Fluorine 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 Fluorine with other atoms in the F 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:F501 b:23.6 occ:1.00 FAC A:G9L501 0.0 23.6 1.0 CAS A:G9L501 1.3 20.9 1.0 CAF A:G9L501 2.3 23.9 1.0 CAD A:G9L501 2.4 22.7 1.0 OG A:SER389 3.0 32.1 1.0 O A:THR388 3.2 25.0 1.0 O A:GLN429 3.4 19.9 1.0 CB A:GLU431 3.5 20.0 1.0 C A:THR388 3.5 24.5 1.0 CB A:GLN429 3.6 28.2 1.0 CAE A:G9L501 3.6 24.0 1.0 CAX A:G9L501 3.6 27.4 1.0 CA A:GLU431 3.7 20.6 1.0 CG A:GLU431 3.8 17.6 1.0 N A:SER389 3.9 21.1 1.0 CA A:SER389 4.0 20.6 1.0 OE2 A:GLU431 4.1 26.0 1.0 CB A:SER389 4.1 22.1 1.0 CAW A:G9L501 4.1 22.3 1.0 C A:GLN429 4.1 23.4 1.0 N A:GLU431 4.2 20.7 1.0 OE1 A:GLN429 4.2 30.8 1.0 CD A:GLU431 4.2 23.6 1.0 CA A:GLN429 4.4 24.4 1.0 CA A:THR388 4.4 22.0 1.0 O A:HOH607 4.4 21.1 1.0 N A:THR388 4.5 22.9 1.0 CG A:GLN429 4.5 33.0 1.0 C A:TYR430 4.7 24.7 1.0 CD A:GLN429 4.7 39.3 1.0 O A:HOH638 4.8 28.0 1.0 CAV A:G9L501 4.9 21.3 1.0 C A:GLU431 4.9 18.9 1.0 C A:SER387 4.9 21.4 1.0 O A:HOH602 5.0 21.2 1.0 O A:TYR430 5.0 20.5 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F501 b:24.7 occ:1.00 FAC B:G9L501 0.0 24.7 1.0 CAS B:G9L501 1.3 23.9 1.0 CAD B:G9L501 2.3 30.7 1.0 CAF B:G9L501 2.3 20.3 1.0 OG B:SER389 3.0 30.5 1.0 O B:THR388 3.3 21.3 1.0 O B:GLN429 3.4 23.4 1.0 CB B:GLU431 3.4 17.6 1.0 CB B:GLN429 3.5 20.4 1.0 C B:THR388 3.6 15.3 1.0 CAE B:G9L501 3.6 28.9 1.0 CAX B:G9L501 3.6 26.6 1.0 CA B:GLU431 3.6 17.1 1.0 N B:SER389 3.8 21.7 1.0 CG B:GLU431 3.8 17.9 1.0 CA B:SER389 3.9 20.8 1.0 CB B:SER389 4.1 17.1 1.0 CAW B:G9L501 4.1 23.2 1.0 C B:GLN429 4.1 19.9 1.0 N B:GLU431 4.1 17.6 1.0 OE2 B:GLU431 4.2 26.5 1.0 OE1 B:GLN429 4.2 29.6 1.0 CD B:GLU431 4.3 24.9 1.0 CA B:GLN429 4.4 20.6 1.0 O B:HOH602 4.4 21.4 1.0 CA B:THR388 4.4 21.3 1.0 N B:THR388 4.5 24.3 1.0 CG B:GLN429 4.5 26.3 1.0 C B:TYR430 4.7 18.1 1.0 O B:HOH627 4.7 24.6 1.0 CD B:GLN429 4.7 38.3 1.0 CAV B:G9L501 4.8 22.9 1.0 O B:TYR430 4.9 23.2 1.0 C B:GLU431 4.9 20.1 1.0 C B:SER387 4.9 19.8 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