Fluorine in PDB 4hns: Crystal Structure of Activated CHEY3 of Vibrio Cholerae

The structure of Crystal Structure of Activated CHEY3 of Vibrio Cholerae, PDB code: 4hns was solved by M.Biswas, U.Sen, J.Dasgupta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.22 / 2.10
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	67.320, 67.320, 72.660, 90.00, 90.00, 120.00
R / Rfree (%)	23.1 / 24.3

The structure of Crystal Structure of Activated CHEY3 of Vibrio Cholerae also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Activated CHEY3 of Vibrio Cholerae (pdb code 4hns). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Activated CHEY3 of Vibrio Cholerae, PDB code: 4hns:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Activated CHEY3 of Vibrio Cholerae


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Activated CHEY3 of Vibrio Cholerae within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:25.3 occ:1.00 F1 A:BEF202 0.0 25.3 1.0 BE A:BEF202 1.5 28.8 1.0 MG A:MG201 2.1 50.6 1.0 OD2 A:ASP60 2.1 39.1 1.0 F3 A:BEF202 2.5 27.6 1.0 F2 A:BEF202 2.5 27.7 1.0 OD1 A:ASP60 2.7 34.8 1.0 CG A:ASP60 2.7 34.7 1.0 O A:ASN62 3.0 45.8 1.0 O A:HOH307 3.2 45.6 1.0 CB A:ASN62 3.5 60.6 1.0 O A:HOH368 3.6 57.6 1.0 N A:ASN62 3.8 49.1 1.0 C A:ASN62 3.8 50.4 1.0 CA A:ASN62 3.9 54.1 1.0 NZ A:LYS112 4.0 38.5 1.0 OD1 A:ASP16 4.1 47.7 1.0 CB A:ASP60 4.2 35.7 1.0 OG1 A:THR90 4.3 74.9 1.0 O A:HOH324 4.4 52.9 1.0 ND2 A:ASN62 4.4 73.8 1.0 N A:TRP61 4.5 44.2 1.0 CG A:ASN62 4.5 69.9 1.0 C A:TRP61 4.6 49.3 1.0 OD1 A:ASP15 4.8 32.4 1.0 CE A:LYS112 5.0 39.9 1.0 OD2 A:ASP15 5.0 32.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Activated CHEY3 of Vibrio Cholerae


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Activated CHEY3 of Vibrio Cholerae within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:27.7 occ:1.00 F2 A:BEF202 0.0 27.7 1.0 BE A:BEF202 1.5 28.8 1.0 OG1 A:THR90 2.2 74.9 1.0 F1 A:BEF202 2.5 25.3 1.0 F3 A:BEF202 2.5 27.6 1.0 N A:ASN62 3.0 49.1 1.0 CB A:ASN62 3.0 60.6 1.0 OD1 A:ASP60 3.2 34.8 1.0 CB A:THR90 3.5 68.7 1.0 CA A:ASN62 3.6 54.1 1.0 OD2 A:ASP60 3.7 39.1 1.0 CB A:TRP61 3.7 65.7 1.0 CG A:ASP60 3.8 34.7 1.0 N A:TRP61 3.8 44.2 1.0 N A:ALA91 3.8 74.1 1.0 OE2 A:GLU92 3.9 0.0 1.0 C A:TRP61 4.0 49.3 1.0 CA A:TRP61 4.1 52.8 1.0 O A:HOH368 4.1 57.6 1.0 CA A:THR90 4.2 66.5 1.0 O A:ASN62 4.2 45.8 1.0 MG A:MG201 4.3 50.6 1.0 CG A:GLU92 4.4 95.3 1.0 CG A:ASN62 4.4 69.9 1.0 C A:ASN62 4.4 50.4 1.0 C A:THR90 4.5 70.3 1.0 CB A:ALA91 4.6 80.9 1.0 CG2 A:THR90 4.6 74.7 1.0 CD A:GLU92 4.6 100.0 1.0 N A:GLU92 4.7 89.7 1.0 CA A:ALA91 4.7 84.0 1.0 ND2 A:ASN62 4.8 73.8 1.0 CG A:TRP61 4.8 80.4 1.0 O A:ILE89 4.9 47.6 1.0 C A:ASP60 5.0 37.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Activated CHEY3 of Vibrio Cholerae


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Activated CHEY3 of Vibrio Cholerae within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:27.6 occ:1.00 F3 A:BEF202 0.0 27.6 1.0 BE A:BEF202 1.5 28.8 1.0 F1 A:BEF202 2.5 25.3 1.0 F2 A:BEF202 2.5 27.7 1.0 OD1 A:ASP60 2.6 34.8 1.0 NZ A:LYS112 3.1 38.5 1.0 OG1 A:THR90 3.2 74.9 1.0 N A:ALA91 3.2 74.1 1.0 CE A:LYS112 3.4 39.9 1.0 CD A:LYS112 3.4 39.2 1.0 CG A:ASP60 3.5 34.7 1.0 CA A:THR90 3.6 66.5 1.0 OD2 A:ASP60 3.8 39.1 1.0 C A:THR90 3.8 70.3 1.0 CB A:ALA91 3.9 80.9 1.0 CB A:THR90 3.9 68.7 1.0 CA A:ALA91 4.1 84.0 1.0 O A:ILE89 4.4 47.6 1.0 MG A:MG201 4.4 50.6 1.0 CG A:LYS112 4.5 43.5 1.0 O A:HOH368 4.6 57.6 1.0 O A:HOH324 4.7 52.9 1.0 N A:THR90 4.8 53.2 1.0 CB A:ASP60 4.9 35.7 1.0 N A:TRP61 4.9 44.2 1.0 C A:ILE89 5.0 46.1 1.0

M.Biswas, S.Dey, S.Khamrui, U.Sen, J.Dasgupta. Conformational Barrier of CHEY3 and Inability of CHEY4 to Bind Flim Control the Flagellar Motor Action in Vibrio Cholerae. Plos One V. 8 73923 2013.
ISSN: ESSN 1932-6203
PubMed: 24066084
DOI: 10.1371/JOURNAL.PONE.0073923