Fluorine in PDB 4ixe: Pcdhfr-Nadph-270

All present enzymatic activity of Pcdhfr-Nadph-270:
1.5.1.3;

The structure of Pcdhfr-Nadph-270, PDB code: 4ixe was solved by V.Cody, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.64 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	36.708, 42.719, 58.481, 90.00, 93.59, 90.00
R / Rfree (%)	17.7 / 22

The binding sites of Fluorine atom in the Pcdhfr-Nadph-270 (pdb code 4ixe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Pcdhfr-Nadph-270, PDB code: 4ixe:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Pcdhfr-Nadph-270


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pcdhfr-Nadph-270 within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:28.7 occ:1.00 F1 D:IXE301 0.0 28.7 1.0 C11 D:IXE301 1.5 23.3 1.0 C12 D:IXE301 2.4 20.8 1.0 C10 D:IXE301 2.5 20.3 1.0 F2 D:IXE301 2.8 23.8 1.0 CD D:PRO66 3.1 20.2 1.0 CA D:ILE65 3.5 17.1 1.0 C13 D:IXE301 3.7 20.9 1.0 C9 D:IXE301 3.7 16.8 1.0 CG2 D:ILE65 3.7 16.8 1.0 O D:SER64 3.9 22.8 1.0 CG1 D:ILE65 3.9 18.1 1.0 CB D:ILE65 4.0 17.7 1.0 N D:PRO66 4.0 18.6 1.0 C14 D:IXE301 4.2 16.9 1.0 C D:ILE65 4.3 17.3 1.0 N D:ILE65 4.4 18.2 1.0 CG D:PRO66 4.4 21.6 1.0 C D:SER64 4.5 19.4 1.0 F3 D:IXE301 4.8 23.8 1.0 CD2 D:PHE69 4.9 25.1 1.0 N1 D:IXE301 4.9 13.8 1.0

Fluorine binding site 2 out of 3 in the Pcdhfr-Nadph-270


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pcdhfr-Nadph-270 within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:23.8 occ:1.00 F2 D:IXE301 0.0 23.8 1.0 C12 D:IXE301 1.5 20.8 1.0 C13 D:IXE301 2.4 20.9 1.0 C11 D:IXE301 2.5 23.3 1.0 F3 D:IXE301 2.7 23.8 1.0 F1 D:IXE301 2.8 28.7 1.0 C14 D:IXE301 3.6 16.9 1.0 CB D:PHE69 3.7 20.7 1.0 C10 D:IXE301 3.8 20.3 1.0 CD2 D:PHE69 3.9 25.1 1.0 CG2 D:ILE65 3.9 16.8 1.0 CG D:PHE69 3.9 23.8 1.0 C9 D:IXE301 4.2 16.8 1.0 CD2 D:LEU72 4.3 15.1 1.0 CD D:PRO66 4.6 20.2 1.0 CE2 D:PHE69 4.8 27.8 1.0 CD1 D:PHE69 4.9 27.2 1.0 O D:PHE69 5.0 20.5 1.0 O D:HOH445 5.0 20.2 1.0 CB D:ILE65 5.0 17.7 1.0

Fluorine binding site 3 out of 3 in the Pcdhfr-Nadph-270


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pcdhfr-Nadph-270 within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:23.8 occ:1.00 F3 D:IXE301 0.0 23.8 1.0 C13 D:IXE301 1.4 20.9 1.0 C12 D:IXE301 2.4 20.8 1.0 C14 D:IXE301 2.4 16.9 1.0 F2 D:IXE301 2.7 23.8 1.0 O D:HOH435 3.3 13.1 1.0 O D:HOH445 3.4 20.2 1.0 O D:HOH439 3.6 15.4 1.0 CD2 D:LEU72 3.7 15.1 1.0 C11 D:IXE301 3.7 23.3 1.0 C9 D:IXE301 3.7 16.8 1.0 CE2 D:PHE36 3.9 9.3 1.0 CD2 D:PHE36 4.2 7.8 1.0 O D:HOH478 4.3 20.4 1.0 C10 D:IXE301 4.3 20.3 1.0 CD1 D:LEU72 4.8 12.8 1.0 F1 D:IXE301 4.8 28.7 1.0 N1 D:IXE301 4.8 13.8 1.0 CG D:LEU72 4.9 11.7 1.0

A.Gangjee, O.A.Namjoshi, S.Raghavan, S.F.Queener, R.L.Kisliuk, V.Cody. Design, Synthesis, and Molecular Modeling of Novel Pyrido[2,3-D]Pyrimidine Analogues As Antifolates; Application of Buchwald-Hartwig Aminations of Heterocycles. J.Med.Chem. V. 56 4422 2013.
ISSN: ISSN 0022-2623
PubMed: 23627352
DOI: 10.1021/JM400086G