Chlorine 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
Sodium	(Na)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6, PDB code: 4fxq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl502 b:77.8 occ:1.00 OG A:SER344 3.3 43.6 1.0 N A:SER344 3.4 30.4 1.0 CA A:VAL343 4.0 24.5 1.0 CB A:VAL343 4.1 23.5 1.0 CB A:SER344 4.1 41.1 1.0 C A:VAL343 4.2 28.2 1.0 CA A:SER344 4.3 31.1 1.0 CE1 A:TYR403 4.4 51.4 1.0 O A:SER344 4.6 29.5 1.0 CG1 A:VAL343 4.7 25.5 1.0 CB A:LEU346 4.7 45.9 1.0 C A:SER344 4.8 35.1 1.0 CD1 A:TYR403 4.9 43.5 1.0

Chlorine binding site 2 out of 3 in the Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 A:Cl503 b:64.2 occ:1.00 OH A:TYR284 3.4 27.0 1.0 NH2 A:ARG341 3.6 33.8 1.0 CE1 A:TYR284 4.1 26.7 1.0 CZ A:TYR284 4.1 26.4 1.0 O A:HOH603 4.2 22.0 1.0 ND2 A:ASN384 4.3 43.4 1.0 ND2 A:ASN288 4.4 32.0 1.0 CB A:ASN288 4.6 25.6 1.0 CG A:ASN384 4.7 41.8 1.0 CZ A:ARG341 4.7 38.1 1.0 CG A:ASN288 4.7 30.1 1.0 CAO A:G9L501 4.8 32.8 1.0 CB A:ASN384 4.9 27.6 1.0 NH1 A:ARG341 5.0 28.4 1.0 CD A:ARG292 5.0 58.0 1.0

Chlorine binding site 3 out of 3 in the Full-Length Certhrax Toxin From Bacillus Cereus in Complex with Inhibitor P6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 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:Cl502 b:54.3 occ:1.00 O B:HOH806 2.4 53.3 1.0 OH B:TYR284 3.0 26.6 1.0 NH2 B:ARG341 3.4 32.9 1.0 CZ B:TYR284 3.8 24.5 1.0 CE1 B:TYR284 3.9 26.7 1.0 O B:HOH605 4.1 23.8 1.0 O B:HOH684 4.2 40.1 1.0 CAO B:G9L501 4.3 25.0 1.0 ND2 B:ASN384 4.4 37.2 1.0 CZ B:ARG341 4.5 38.7 1.0 ND2 B:ASN288 4.5 29.5 1.0 NH1 B:ARG341 4.6 30.6 1.0 CB B:ASN288 4.8 24.3 1.0 NE B:ARG292 4.8 76.6 1.0 N12 B:G9L501 4.8 29.1 1.0 CG B:ASN384 4.9 36.4 1.0 CG B:ASN288 4.9 32.7 1.0 OAA B:G9L501 5.0 32.8 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