Fluorine in PDB 2pqd: A100G CP4 Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog

All present enzymatic activity of A100G CP4 Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog:
2.5.1.19;

The structure of A100G CP4 Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog, PDB code: 2pqd was solved by M.L.Healy-Fried, T.Funke, H.Han, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.77
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.774, 44.860, 77.123, 90.00, 106.35, 90.00
R / Rfree (%)	15.6 / 18.5

The binding sites of Fluorine atom in the A100G CP4 Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog (pdb code 2pqd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the A100G CP4 Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog, PDB code: 2pqd:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the A100G CP4 Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A100G CP4 Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:16.8 occ:1.00 F1 A:GG9501 0.0 16.8 1.0 C9 A:GG9501 1.3 15.1 1.0 F2 A:GG9501 2.1 18.9 1.0 C8 A:GG9501 2.4 15.5 1.0 O14 A:GG9501 2.7 14.2 1.0 C5 A:GG9501 2.9 14.1 1.0 O3 A:GG9501 2.9 13.6 1.0 O11 A:GG9501 3.0 19.4 1.0 NH2 A:ARG128 3.0 12.4 1.0 O2 A:GG9501 3.2 15.8 1.0 P2 A:GG9501 3.4 16.2 1.0 CD A:LYS353 3.5 14.3 1.0 C4 A:GG9501 3.5 14.8 1.0 NE2 A:GLN175 3.6 18.3 1.0 O A:HOH765 3.7 27.4 1.0 C10 A:GG9501 3.7 12.1 1.0 NZ A:LYS353 3.7 18.4 1.0 O1 A:GG9501 3.7 18.6 1.0 O10 A:GG9501 4.1 14.8 1.0 CE A:LYS353 4.2 17.2 1.0 CZ A:ARG128 4.2 12.5 1.0 OD1 A:ASP326 4.3 14.2 1.0 C3 A:GG9501 4.3 15.2 1.0 C6 A:GG9501 4.3 13.6 1.0 O12 A:GG9501 4.4 20.1 1.0 NH1 A:ARG128 4.6 11.3 1.0 O13 A:GG9501 4.6 15.7 1.0 O9 A:GG9501 4.6 13.9 1.0 CG A:LYS353 4.7 14.0 1.0 O8 A:GG9501 4.7 20.4 1.0 NH1 A:ARG357 4.8 11.7 1.0 CB A:LYS353 4.8 12.2 1.0 CD A:GLN175 4.9 15.8 1.0 P1 A:GG9501 5.0 20.2 1.0

Fluorine binding site 2 out of 2 in the A100G CP4 Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of A100G CP4 Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:18.9 occ:1.00 F2 A:GG9501 0.0 18.9 1.0 C9 A:GG9501 1.3 15.1 1.0 F1 A:GG9501 2.1 16.8 1.0 C8 A:GG9501 2.3 15.5 1.0 C10 A:GG9501 2.9 12.1 1.0 O11 A:GG9501 2.9 19.4 1.0 O10 A:GG9501 2.9 14.8 1.0 O14 A:GG9501 3.1 14.2 1.0 P2 A:GG9501 3.3 16.2 1.0 OE2 A:GLU354 3.3 21.3 1.0 NH2 A:ARG128 3.4 12.4 1.0 O12 A:GG9501 3.5 20.1 1.0 NH2 A:ARG357 3.5 13.0 1.0 NH1 A:ARG357 3.6 11.7 1.0 O3 A:GG9501 3.6 13.6 1.0 CG A:GLU354 3.8 18.2 1.0 CZ A:ARG357 3.8 13.7 1.0 CD A:GLU354 3.8 21.5 1.0 CD A:LYS353 3.9 14.3 1.0 O9 A:GG9501 3.9 13.9 1.0 N A:GLU354 3.9 13.2 1.0 NH1 A:ARG128 4.0 11.3 1.0 CZ A:ARG128 4.1 12.5 1.0 CB A:LYS353 4.1 12.2 1.0 C5 A:GG9501 4.4 14.1 1.0 CA A:LYS353 4.5 13.8 1.0 CG A:LYS353 4.5 14.0 1.0 OD1 A:ASP326 4.5 14.2 1.0 CB A:GLU354 4.5 15.2 1.0 O2 A:GG9501 4.6 15.8 1.0 C A:LYS353 4.7 12.6 1.0 CA A:GLU354 4.8 14.2 1.0 O13 A:GG9501 4.8 15.7 1.0 OE1 A:GLU354 4.8 23.3 1.0 NE A:ARG357 4.9 13.8 1.0

T.Funke, M.L.Healy-Fried, H.Han, D.G.Alberg, P.A.Bartlett, E.Schonbrunn. Differential Inhibition of Class I and Class II 5-Enolpyruvylshikimate-3-Phosphate Synthases By Tetrahedral Reaction Intermediate Analogues. Biochemistry V. 46 13344 2007.
ISSN: ISSN 0006-2960
PubMed: 17958399
DOI: 10.1021/BI701095U