Fluorine in PDB 2pq9: E. Coli Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog

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

The structure of E. Coli Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog, PDB code: 2pq9 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 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.157, 85.101, 87.644, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 19.1

The binding sites of Fluorine atom in the E. Coli Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog (pdb code 2pq9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the E. Coli Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog, PDB code: 2pq9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the E. Coli 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 E. Coli Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:16.1 occ:1.00 F1 A:GG9501 0.0 16.1 1.0 C9 A:GG9501 1.3 13.2 1.0 F2 A:GG9501 2.2 13.3 1.0 C8 A:GG9501 2.4 9.5 1.0 O13 A:GG9501 2.8 10.9 1.0 C5 A:GG9501 2.9 8.5 1.0 O2 A:GG9501 3.0 9.9 1.0 O3 A:GG9501 3.0 10.3 1.0 O14 A:GG9501 3.0 11.1 1.0 NH1 A:ARG124 3.2 10.3 1.0 O A:HOH646 3.3 15.3 1.0 C4 A:GG9501 3.4 9.6 1.0 CD A:LYS340 3.5 11.0 1.0 CG A:LYS340 3.5 10.8 1.0 P2 A:GG9501 3.5 9.1 1.0 CE A:LYS340 3.5 10.2 1.0 O1 A:GG9501 3.6 11.1 1.0 C10 A:GG9501 3.7 11.4 1.0 O10 A:GG9501 4.0 11.2 1.0 NZ A:LYS340 4.0 12.0 1.0 CB A:LYS340 4.1 11.1 1.0 C3 A:GG9501 4.1 10.4 1.0 CZ A:ARG124 4.3 12.5 1.0 C6 A:GG9501 4.3 9.1 1.0 O11 A:GG9501 4.5 8.3 1.0 O12 A:GG9501 4.6 10.4 1.0 O8 A:GG9501 4.7 10.2 1.0 NE2 A:GLN171 4.7 17.1 1.0 O9 A:GG9501 4.7 10.1 1.0 OD2 A:ASP313 4.7 13.3 1.0 NH2 A:ARG124 4.7 8.5 1.0 NH2 A:ARG344 4.7 8.0 1.0 OD1 A:ASP313 4.8 10.5 1.0 P1 A:GG9501 4.9 14.2 1.0 CA A:LYS340 5.0 10.6 1.0 O A:HOH557 5.0 17.1 1.0

Fluorine binding site 2 out of 2 in the E. Coli 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 E. Coli Epsps Liganded with (R)-Difluoromethyl Tetrahedral Reaction Intermediate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:13.3 occ:1.00 F2 A:GG9501 0.0 13.3 1.0 C9 A:GG9501 1.3 13.2 1.0 F1 A:GG9501 2.2 16.1 1.0 C8 A:GG9501 2.4 9.5 1.0 O10 A:GG9501 2.8 11.2 1.0 O14 A:GG9501 2.8 11.1 1.0 C10 A:GG9501 2.9 11.4 1.0 CB A:LYS340 3.4 11.1 1.0 NH1 A:ARG124 3.6 10.3 1.0 CG A:LYS340 3.7 10.8 1.0 NH1 A:ARG344 3.7 8.2 1.0 NH2 A:ARG344 3.7 8.0 1.0 O3 A:GG9501 3.7 10.3 1.0 O13 A:GG9501 3.8 10.9 1.0 P2 A:GG9501 3.8 9.1 1.0 CD A:LYS340 3.9 11.0 1.0 CZ A:ARG344 3.9 8.0 1.0 N A:GLU341 4.0 8.6 1.0 O9 A:GG9501 4.0 10.1 1.0 CZ A:ARG124 4.1 12.5 1.0 NH2 A:ARG124 4.1 8.5 1.0 CG A:GLU341 4.2 13.0 1.0 O11 A:GG9501 4.2 8.3 1.0 CA A:LYS340 4.2 10.6 1.0 C5 A:GG9501 4.4 8.5 1.0 O2 A:GG9501 4.4 9.9 1.0 C A:LYS340 4.5 9.6 1.0 CE A:LYS340 4.7 10.2 1.0 CE A:LYS411 4.7 12.4 1.0 OD2 A:ASP313 4.7 13.3 1.0 OE2 A:GLU341 4.8 19.7 1.0 CB A:GLU341 4.8 10.7 1.0 NE A:ARG124 4.9 10.5 1.0 CA A:GLU341 4.9 9.1 1.0 NE A:ARG344 5.0 7.4 1.0 NE2 A:HIS385 5.0 9.8 1.0 CD A:GLU341 5.0 15.5 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