Fluorine in PDB 4hua: E. Coli Thioredoxin Variant with (4R)-FLUOROPRO76 As Single Proline Residue

The structure of E. Coli Thioredoxin Variant with (4R)-FLUOROPRO76 As Single Proline Residue, PDB code: 4hua was solved by M.A.Scharer, M.Rubini, G.Capitani, R.Glockshuber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.22 / 1.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.360, 48.690, 31.490, 90.00, 101.98, 90.00
R / Rfree (%)	15.9 / 17.2

The structure of E. Coli Thioredoxin Variant with (4R)-FLUOROPRO76 As Single Proline Residue also contains other interesting chemical elements:

Copper

(Cu)

2 atoms

The binding sites of Fluorine atom in the E. Coli Thioredoxin Variant with (4R)-FLUOROPRO76 As Single Proline Residue (pdb code 4hua). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the E. Coli Thioredoxin Variant with (4R)-FLUOROPRO76 As Single Proline Residue, PDB code: 4hua:

Fluorine binding site 1 out of 1 in the E. Coli Thioredoxin Variant with (4R)-FLUOROPRO76 As Single Proline Residue


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of E. Coli Thioredoxin Variant with (4R)-FLUOROPRO76 As Single Proline Residue within 5.0Å range: probe atom residue distance (Å) B Occ A:F76 b:11.7 occ:0.75 FD A:FP976 0.0 11.7 0.8 CG A:FP976 1.2 8.9 0.2 CG A:FP976 1.3 8.8 0.8 CD A:FP976 2.2 8.8 0.2 CB A:FP976 2.3 8.7 0.8 CD A:FP976 2.3 7.3 0.8 CB A:FP976 2.5 8.8 0.2 CG1 A:ILE38 2.9 10.8 0.5 CG1 A:ILE38 3.2 16.5 0.5 CD1 A:ILE38 3.3 17.0 0.5 O A:ALA34 3.4 11.0 1.0 N A:FP976 3.4 7.0 0.8 N A:FP976 3.4 7.7 0.2 CA A:FP976 3.5 7.1 0.8 C A:ALA34 3.5 11.0 1.0 CA A:FP976 3.6 7.8 0.2 CB A:ALA34 3.7 11.9 1.0 N A:CYS35 3.7 11.1 1.0 CD1 A:ILE38 3.8 11.6 0.5 CA A:ALA93 3.9 10.8 1.0 CA A:CYS35 3.9 10.9 1.0 N A:ALA93 3.9 9.5 1.0 CB A:ILE38 3.9 14.6 0.5 CB A:ILE38 3.9 9.9 0.5 CB A:ALA93 4.1 12.7 1.0 CA A:ALA34 4.2 11.6 1.0 O A:FP976 4.3 7.9 0.2 C A:FP976 4.3 7.4 0.2 C A:GLY92 4.3 8.3 1.0 SG A:CYS35 4.4 10.1 1.0 C A:FP976 4.4 6.1 0.8 CG2 A:ILE38 4.6 11.0 0.5 O A:FP976 4.6 6.8 0.8 O A:HOH322 4.6 9.1 0.7 O A:HOH370 4.6 15.7 0.5 C A:ILE75 4.7 6.9 1.0 CG2 A:ILE38 4.7 16.1 0.5 O A:GLY92 4.7 9.1 1.0 CB A:CYS35 4.8 10.6 1.0 SG A:CYS32 4.8 10.0 1.0

M.Rubini, M.A.Scharer, G.Capitani, R.Glockshuber. (4R)- and (4S)-Fluoroproline in the Conserved Cis-Prolyl Peptide Bond of the Thioredoxin Fold: Tertiary Structure Context Dictates Ring Puckering. Chembiochem V. 14 1053 2013.
ISSN: ISSN 1439-4227
PubMed: 23712956
DOI: 10.1002/CBIC.201300178