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

Protein crystallography data

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

Other elements in 4fxq:

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

Fluorine Binding Sites:

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 4fxq

Go back to Fluorine Binding Sites List in 4fxq
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 4fxq

Go back to Fluorine Binding Sites List in 4fxq
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

Reference:

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
Page generated: Sun Dec 13 12:02:56 2020

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