Fluorine in PDB 4nam: 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y)

The structure of 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y), PDB code: 4nam was solved by S.Lovell, K.P.Battaile, F.Chadegani, V.Mulangi, M.Miyagi, J.G.Bann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.98 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.298, 93.954, 117.727, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 20.8

The structure of 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y) also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Fluorine atom in the 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y) (pdb code 4nam). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y), PDB code: 4nam:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y) within 5.0Å range: probe atom residue distance (Å) B Occ A:F65 b:22.2 occ:1.00 F A:FTR65 0.0 22.2 1.0 CZ3 A:FTR65 1.3 23.8 1.0 CE3 A:FTR65 2.3 20.4 1.0 CH2 A:FTR65 2.4 26.3 1.0 CB A:TYR120 3.1 22.9 1.0 CZ A:PHE132 3.4 22.2 1.0 CE2 A:PHE132 3.6 27.6 1.0 CD2 A:FTR65 3.6 19.6 1.0 CG2 A:ILE118 3.6 20.4 1.0 CZ2 A:FTR65 3.7 21.6 1.0 CE1 A:PHE132 3.8 20.7 1.0 N A:TYR120 3.9 21.9 1.0 CG A:TYR120 4.0 16.9 1.0 CA A:TYR120 4.1 17.4 1.0 CB A:ALA63 4.1 18.3 1.0 CD2 A:PHE132 4.1 22.4 1.0 CE2 A:FTR65 4.1 21.3 1.0 C A:GLN119 4.2 22.6 1.0 O A:ALA63 4.3 22.3 1.0 CD1 A:PHE132 4.3 19.8 1.0 CG A:PHE132 4.5 21.8 1.0 C A:ALA63 4.5 20.4 1.0 O A:GLN119 4.6 27.3 1.0 O A:ILE118 4.6 19.6 1.0 CB A:ILE118 4.6 21.2 1.0 CD1 A:TYR120 4.7 23.7 1.0 CD2 A:TYR120 4.7 19.2 1.0 C A:ILE118 4.7 19.5 1.0 CA A:GLN119 4.8 22.3 1.0 N A:GLN119 4.9 20.6 1.0 CG A:FTR65 4.9 16.3 1.0 CA A:ALA63 4.9 19.7 1.0 CG2 A:VAL87 5.0 26.7 1.0

Fluorine binding site 2 out of 6 in the 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y) within 5.0Å range: probe atom residue distance (Å) B Occ A:F90 b:29.5 occ:1.00 F A:FTR90 0.0 29.5 1.0 CZ3 A:FTR90 1.3 31.6 1.0 CH2 A:FTR90 2.3 29.5 1.0 CE3 A:FTR90 2.4 21.8 1.0 CB A:GLN119 3.2 28.5 1.0 N A:GLN119 3.3 20.6 1.0 O A:THR88 3.3 25.9 1.0 CG A:GLN119 3.4 29.7 1.0 OE1 A:GLN119 3.6 48.7 1.0 CD2 A:FTR90 3.6 27.0 1.0 CZ2 A:FTR90 3.6 33.9 1.0 C A:ILE118 3.7 19.5 1.0 CA A:GLN119 3.8 22.3 1.0 CG A:LYS117 3.9 32.0 1.0 CD A:GLN119 4.0 43.3 1.0 CD A:PRO173 4.0 30.5 1.0 C A:THR88 4.1 31.6 1.0 CA A:ILE118 4.1 21.2 1.0 CE2 A:FTR90 4.2 31.0 1.0 O A:LYS117 4.2 25.1 1.0 N A:ILE118 4.2 20.7 1.0 C A:LYS117 4.2 23.0 1.0 CE A:LYS117 4.3 41.9 1.0 CB A:THR88 4.4 30.0 1.0 O A:ILE118 4.4 19.6 1.0 CB A:LYS117 4.5 27.3 1.0 CA A:GLY172 4.6 36.3 1.0 CG2 A:THR88 4.7 33.0 1.0 CD A:LYS117 4.7 45.5 1.0 CG A:PRO173 4.8 32.7 1.0 N A:MET89 4.8 23.5 1.0 CA A:THR88 4.8 25.1 1.0 CA A:MET89 4.9 26.1 1.0 C A:GLN119 5.0 22.6 1.0

Fluorine binding site 3 out of 6 in the 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y) within 5.0Å range: probe atom residue distance (Å) B Occ A:F136 b:37.1 occ:1.00 F A:FTR136 0.0 37.1 1.0 CZ3 A:FTR136 1.4 35.5 1.0 CH2 A:FTR136 2.4 32.9 1.0 CE3 A:FTR136 2.4 32.2 1.0 CD1 A:LEU108 3.2 40.9 1.0 CD1 A:ILE69 3.3 48.8 1.0 CD2 A:FTR136 3.6 25.4 1.0 CG1 A:ILE69 3.7 42.2 1.0 CZ2 A:FTR136 3.7 28.8 1.0 CG2 A:VAL71 3.9 48.2 1.0 CZ A:PHE79 4.0 33.3 1.0 CD2 A:TYR77 4.1 35.7 1.0 CG A:TYR77 4.1 33.1 1.0 CE2 A:TYR77 4.1 36.4 1.0 CD1 A:TYR77 4.2 37.8 1.0 CE2 A:FTR136 4.2 29.0 1.0 CZ A:TYR77 4.2 37.2 1.0 CE1 A:TYR77 4.2 31.1 1.0 CE1 A:PHE79 4.5 31.0 1.0 CG A:LEU108 4.5 42.0 1.0 CG1 A:VAL71 4.7 47.1 1.0 CB A:VAL71 4.8 51.6 1.0 CG2 A:ILE69 4.8 38.8 1.0 CB A:TYR77 4.8 38.4 1.0 CB A:ILE69 4.8 34.6 1.0 CB A:LEU108 4.8 41.3 1.0 OH A:TYR77 4.8 45.6 1.0 CG A:FTR136 5.0 26.2 1.0

Fluorine binding site 4 out of 6 in the 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y) within 5.0Å range: probe atom residue distance (Å) B Occ A:F226 b:16.7 occ:1.00 F A:FTR226 0.0 16.7 1.0 CZ3 A:FTR226 1.4 17.1 1.0 CE3 A:FTR226 2.3 13.1 1.0 CH2 A:FTR226 2.4 14.3 1.0 C A:PRO232 2.9 12.7 1.0 O A:HOH946 3.1 28.8 1.0 O A:PRO232 3.1 15.0 1.0 O A:ASP231 3.2 13.1 1.0 O A:HOH952 3.2 19.5 1.0 CA A:PRO232 3.2 13.8 1.0 N A:TYR233 3.3 13.6 1.0 O A:HOH902 3.4 14.8 1.0 CD2 A:FTR226 3.6 14.0 1.0 CZ2 A:FTR226 3.7 14.3 1.0 C A:TYR233 3.9 14.6 1.0 CA A:TYR233 3.9 12.5 1.0 CB A:SER227 4.0 14.5 1.0 C A:ASP231 4.1 11.1 1.0 N A:PRO232 4.1 12.4 1.0 N A:SER234 4.1 13.9 1.0 CE2 A:FTR226 4.2 16.3 1.0 O A:TYR233 4.2 15.5 1.0 NE2 A:GLN158 4.4 32.1 1.0 CB A:PRO232 4.5 14.9 1.0 CA A:SER234 4.7 13.8 1.0 O A:HOH1188 4.8 26.7 1.0 O A:HOH916 4.8 23.8 1.0 OG A:SER227 4.9 13.5 1.0 O A:HOH1115 4.9 22.0 1.0 CG A:FTR226 4.9 14.8 1.0 N A:SER227 5.0 14.5 1.0

Fluorine binding site 5 out of 6 in the 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y) within 5.0Å range: probe atom residue distance (Å) B Occ A:F346 b:24.1 occ:1.00 F A:FTR346 0.0 24.1 1.0 CZ3 A:FTR346 1.3 23.8 1.0 CH2 A:FTR346 2.3 22.7 1.0 CE3 A:FTR346 2.4 25.4 1.0 CG A:LEU442 3.1 17.1 1.0 CD2 A:LEU442 3.2 22.4 1.0 CD1 A:LEU271 3.3 32.2 1.0 CB A:LEU442 3.4 17.4 1.0 CD2 A:FTR346 3.6 24.8 1.0 CZ2 A:FTR346 3.6 21.6 1.0 N A:GLU443 3.6 18.4 1.0 C A:LEU442 3.7 16.9 1.0 CA A:GLU443 4.0 19.1 1.0 O A:PHE439 4.1 19.5 1.0 CE2 A:FTR346 4.1 25.4 1.0 O A:LEU442 4.1 16.2 1.0 CA A:LEU442 4.2 18.4 1.0 CD1 A:LEU442 4.5 24.5 1.0 CE1 A:PHE439 4.5 26.8 1.0 CG A:LEU271 4.5 28.3 1.0 CB A:GLU443 4.5 18.9 1.0 CD1 A:PHE439 4.5 26.0 1.0 CD2 A:LEU271 4.6 22.9 1.0 CG A:FTR346 5.0 19.9 1.0 CD1 A:ILE334 5.0 27.0 1.0

Fluorine binding site 6 out of 6 in the 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of 1.7A Structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y) within 5.0Å range: probe atom residue distance (Å) B Occ A:F477 b:15.3 occ:1.00 F A:FTR477 0.0 15.3 1.0 CZ3 A:FTR477 1.3 15.4 1.0 CE3 A:FTR477 2.3 12.3 1.0 CH2 A:FTR477 2.4 17.2 1.0 O A:ALA258 3.1 13.9 1.0 CD A:PRO232 3.4 12.5 1.0 CD1 A:ILE484 3.4 12.7 1.0 CB A:TYR259 3.4 13.5 1.0 CG1 A:VAL480 3.4 23.0 1.0 CD2 A:FTR477 3.5 8.9 1.0 CZ2 A:FTR477 3.6 15.7 1.0 CA A:TYR259 3.8 8.2 1.0 CG A:PRO232 3.9 14.7 1.0 CE2 A:FTR477 4.1 13.4 1.0 C A:ALA258 4.1 14.5 1.0 CB A:ASP231 4.2 11.4 1.0 CB A:VAL480 4.2 18.6 1.0 N A:TYR259 4.4 11.4 1.0 CD2 A:LEU481 4.5 17.6 1.0 CD A:PRO260 4.5 14.9 1.0 CA A:ASP231 4.5 11.6 1.0 N A:PRO232 4.6 12.4 1.0 CG1 A:ILE484 4.7 12.5 1.0 CG A:TYR259 4.8 10.8 1.0 CG A:FTR477 4.9 11.0 1.0 CB A:PRO232 5.0 14.9 1.0

F.Chadegani, S.W.Lovell, V.Mullangi, M.Miyagi, K.P.Battaile, J.G.Bann. 19F-uc(Nmr) and Crystallographic Studies of 5-Fluorotryptophan Labeled Anthrax Protective Antigen and Effects of Receptor on Stability. Biochemistry 2014.
ISSN: ISSN 0006-2960
PubMed: 24387629
DOI: 10.1021/BI401405S