Fluorine in PDB 1nhx: Pepck Complex with A Gtp-Competitive Inhibitor

All present enzymatic activity of Pepck Complex with A Gtp-Competitive Inhibitor:
4.1.1.32;

The structure of Pepck Complex with A Gtp-Competitive Inhibitor, PDB code: 1nhx was solved by L.H.Foley, P.Wang, P.Dunten, G.Ramsey, M.-L.Gubler, S.J.Wertheimer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	45.383, 61.452, 62.265, 89.71, 70.24, 72.56
R / Rfree (%)	17.3 / 21.7

The structure of Pepck Complex with A Gtp-Competitive Inhibitor also contains other interesting chemical elements:

Manganese	(Mn)	1 atom
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Pepck Complex with A Gtp-Competitive Inhibitor (pdb code 1nhx). 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 Pepck Complex with A Gtp-Competitive Inhibitor, PDB code: 1nhx:

Fluorine binding site 1 out of 1 in the Pepck Complex with A Gtp-Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pepck Complex with A Gtp-Competitive Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F704 b:12.7 occ:1.00 F A:FTB704 0.0 12.7 1.0 C22 A:FTB704 1.3 10.8 1.0 C21 A:FTB704 2.4 10.9 1.0 C17 A:FTB704 2.4 10.7 1.0 C16 A:FTB704 2.8 11.0 1.0 ND2 A:ASN533 3.1 5.9 1.0 CB A:LEU293 3.4 10.2 1.0 CD1 A:LEU293 3.5 8.3 1.0 C20 A:FTB704 3.7 9.9 1.0 C18 A:FTB704 3.7 10.7 1.0 CA A:LEU293 3.7 10.7 1.0 NE1 A:TRP516 3.8 9.8 1.0 O A:HOH864 3.9 9.1 1.0 CG A:LEU293 3.9 10.3 1.0 CE2 A:TRP516 4.0 9.1 1.0 N A:LEU293 4.1 11.0 1.0 O10 A:FTB704 4.1 10.6 1.0 CG A:ASN533 4.1 9.5 1.0 N8 A:FTB704 4.1 12.4 1.0 CB A:ASN533 4.1 9.4 1.0 C19 A:FTB704 4.2 10.7 1.0 O A:PHE530 4.2 9.9 1.0 CZ2 A:TRP516 4.2 9.3 1.0 CD2 A:LEU293 4.4 10.5 1.0 CD1 A:TRP516 4.5 7.1 1.0 C9 A:FTB704 4.5 12.4 1.0 C A:ASN292 4.7 11.3 1.0 O A:GLY289 4.8 11.9 1.0 CD2 A:TRP516 4.8 8.1 1.0 CA A:PHE530 4.8 9.8 1.0 SD A:MET296 4.8 12.1 1.0 C A:PHE530 4.8 9.7 1.0 N A:PHE530 5.0 9.2 1.0

L.H.Foley, P.Wang, P.Dunten, G.Ramsey, M.-L.Gubler, S.J.Wertheimer. X-Ray Structures of Two Xanthine Inhibitors Bound to Pepck and N-3 Modifications of Substituted 1,8-Dibenzylxanthines Bioorg.Med.Chem.Lett. V. 13 3871 2003.
ISSN: ISSN 0960-894X
PubMed: 14552798
DOI: 10.1016/S0960-894X(03)00723-6