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

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

The structure of CP4 Epsps Liganded with (R)-Difluoromethyl Tetrahedral Intermediate Analog, PDB code: 2pqb 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)	N/A / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.400, 44.960, 77.560, 90.00, 106.10, 90.00
R / Rfree (%)	15.3 / 19.4

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

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CP4 Epsps Liganded with (R)-Difluoromethyl Tetrahedral Intermediate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:10.5 occ:1.00 F1 A:GG9501 0.0 10.5 1.0 C9 A:GG9501 1.3 9.1 1.0 F2 A:GG9501 2.1 11.3 1.0 C8 A:GG9501 2.4 7.9 1.0 O14 A:GG9501 2.7 6.0 1.0 O3 A:GG9501 3.0 4.9 1.0 O11 A:GG9501 3.0 9.5 1.0 C5 A:GG9501 3.0 6.2 1.0 O A:HOH683 3.1 19.3 1.0 NH2 A:ARG128 3.1 4.9 1.0 O2 A:GG9501 3.2 6.5 1.0 P2 A:GG9501 3.4 7.9 1.0 CD A:LYS353 3.4 5.8 1.0 C4 A:GG9501 3.6 5.7 1.0 C10 A:GG9501 3.7 5.8 1.0 NZ A:LYS353 3.7 8.2 1.0 O1 A:GG9501 3.8 11.6 1.0 NE2 A:GLN175 3.9 12.3 1.0 OE1 A:GLU354 4.1 11.7 0.5 CE A:LYS353 4.1 5.4 1.0 O10 A:GG9501 4.1 7.3 1.0 CZ A:ARG128 4.2 3.0 1.0 C3 A:GG9501 4.4 7.9 1.0 OD1 A:ASP326 4.4 7.2 1.0 C6 A:GG9501 4.4 5.2 1.0 O12 A:GG9501 4.5 12.7 1.0 O13 A:GG9501 4.5 8.7 1.0 NH1 A:ARG128 4.6 4.2 1.0 O9 A:GG9501 4.7 6.6 1.0 CG A:LYS353 4.7 3.9 1.0 NH1 A:ARG357 4.8 5.2 1.0 CB A:LYS353 4.8 2.9 1.0 O8 A:GG9501 4.9 13.2 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CP4 Epsps Liganded with (R)-Difluoromethyl Tetrahedral Intermediate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:11.3 occ:1.00 F2 A:GG9501 0.0 11.3 1.0 C9 A:GG9501 1.3 9.1 1.0 F1 A:GG9501 2.1 10.5 1.0 OE1 A:GLU354 2.2 11.7 0.5 C8 A:GG9501 2.3 7.9 1.0 O11 A:GG9501 2.7 9.5 1.0 C10 A:GG9501 2.9 5.8 1.0 O10 A:GG9501 3.0 7.3 1.0 O14 A:GG9501 3.0 6.0 1.0 CD A:GLU354 3.1 10.8 0.5 P2 A:GG9501 3.3 7.9 1.0 OE2 A:GLU354 3.4 11.3 0.5 NH2 A:ARG128 3.4 4.9 1.0 OE2 A:GLU354 3.5 2.6 0.5 O12 A:GG9501 3.5 12.7 1.0 NH1 A:ARG357 3.6 5.2 1.0 O3 A:GG9501 3.6 4.9 1.0 NH2 A:ARG357 3.6 4.3 1.0 CG A:GLU354 3.8 3.8 0.5 CZ A:ARG357 3.9 6.4 1.0 CD A:LYS353 3.9 5.8 1.0 O9 A:GG9501 3.9 6.6 1.0 NH1 A:ARG128 4.0 4.2 1.0 CD A:GLU354 4.0 2.5 0.5 N A:GLU354 4.0 3.9 1.0 CZ A:ARG128 4.1 3.0 1.0 CB A:LYS353 4.1 2.9 1.0 C5 A:GG9501 4.4 6.2 1.0 CG A:GLU354 4.5 10.1 0.5 CG A:LYS353 4.5 3.9 1.0 CA A:LYS353 4.5 3.3 1.0 OD1 A:ASP326 4.6 7.2 1.0 O2 A:GG9501 4.6 6.5 1.0 CB A:GLU354 4.6 4.2 0.5 O13 A:GG9501 4.7 8.7 1.0 C A:LYS353 4.8 4.0 1.0 CB A:GLU354 4.8 6.8 0.5 O A:HOH683 4.8 19.3 1.0 CA A:GLU354 4.9 5.2 1.0 NE A:ARG357 4.9 3.6 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