Fluorine in PDB 2h1h: E. Coli Heptosyltransferase Waac with Adp-2-Deoxy-2-Fluoro Heptose

The structure of E. Coli Heptosyltransferase Waac with Adp-2-Deoxy-2-Fluoro Heptose, PDB code: 2h1h was solved by S.Grizot, M.Salem, V.Vongsouthi, L.Durand, F.Moreau, H.Dohi, S.Vincent, S.Escaich, A.Ducruix, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	77.530, 88.900, 90.800, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 26.9

The binding sites of Fluorine atom in the E. Coli Heptosyltransferase Waac with Adp-2-Deoxy-2-Fluoro Heptose (pdb code 2h1h). 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 Heptosyltransferase Waac with Adp-2-Deoxy-2-Fluoro Heptose, PDB code: 2h1h:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the E. Coli Heptosyltransferase Waac with Adp-2-Deoxy-2-Fluoro Heptose


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of E. Coli Heptosyltransferase Waac with Adp-2-Deoxy-2-Fluoro Heptose within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:33.8 occ:0.50 F A:AFH400 0.0 33.8 0.5 C2' A:AFH400 1.4 35.7 0.5 C1' A:AFH400 2.4 36.6 0.5 C3' A:AFH400 2.4 35.9 0.5 O3B A:AFH400 2.8 38.4 0.5 O3' A:AFH400 2.9 35.1 0.5 CD2 A:HIS266 3.0 23.4 1.0 NE2 A:HIS266 3.1 23.1 1.0 C A:THR262 3.2 21.6 1.0 O A:HOH415 3.4 21.2 1.0 N A:GLY263 3.4 21.6 1.0 CA A:THR262 3.5 20.9 1.0 O2B A:AFH400 3.6 40.2 0.5 O A:THR262 3.6 21.5 1.0 OD1 A:ASP261 3.7 25.0 1.0 O5' A:AFH400 3.7 37.3 0.5 C4' A:AFH400 3.7 35.9 0.5 N A:THR262 3.8 21.7 1.0 PB A:AFH400 3.8 39.4 0.5 CA A:GLY263 4.0 21.6 1.0 C A:ASP261 4.2 22.0 1.0 C5' A:AFH400 4.2 36.3 0.5 O A:ASP261 4.3 22.7 1.0 CG A:HIS266 4.4 22.7 1.0 CE1 A:HIS266 4.4 24.2 1.0 CG A:ASP261 4.4 23.4 1.0 O1B A:AFH400 4.6 40.2 0.5 O4' A:AFH400 4.9 36.6 0.5 O3A A:AFH400 4.9 38.0 0.5 OD2 A:ASP261 4.9 27.7 1.0

Fluorine binding site 2 out of 2 in the E. Coli Heptosyltransferase Waac with Adp-2-Deoxy-2-Fluoro Heptose


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of E. Coli Heptosyltransferase Waac with Adp-2-Deoxy-2-Fluoro Heptose within 5.0Å range: probe atom residue distance (Å) B Occ B:F400 b:36.0 occ:1.00 F B:AFH400 0.0 36.0 1.0 C2' B:AFH400 1.4 40.9 1.0 C3' B:AFH400 2.4 40.0 1.0 C1' B:AFH400 2.4 41.5 1.0 O3' B:AFH400 2.8 40.5 1.0 O3B B:AFH400 2.9 42.6 1.0 C B:THR262 2.9 26.5 1.0 CD2 B:HIS266 3.0 16.8 1.0 N B:GLY263 3.1 25.9 1.0 NE2 B:HIS266 3.2 14.8 1.0 CA B:THR262 3.2 26.6 1.0 O B:THR262 3.4 25.7 1.0 N B:THR262 3.7 27.0 1.0 O5' B:AFH400 3.7 40.8 1.0 C4' B:AFH400 3.7 41.4 1.0 CA B:GLY263 3.8 25.5 1.0 O2B B:AFH400 3.8 45.7 1.0 PB B:AFH400 3.9 44.4 1.0 O B:ASP261 4.0 24.1 1.0 OD1 B:ASP261 4.0 35.4 1.0 C B:ASP261 4.1 26.6 1.0 C5' B:AFH400 4.2 40.3 1.0 CG B:HIS266 4.4 17.8 1.0 CE1 B:HIS266 4.5 17.1 1.0 O1B B:AFH400 4.6 47.4 1.0 CB B:THR262 4.6 26.8 1.0 CG B:ASP261 4.7 33.7 1.0 O4' B:AFH400 4.9 41.8 1.0 OG1 B:THR262 4.9 27.2 1.0 C B:GLY263 4.9 25.3 1.0

S.Grizot, M.Salem, V.Vongsouthi, L.Durand, F.Moreau, H.Dohi, S.Vincent, S.Escaich, A.Ducruix. Structure of the Escherichia Coli Heptosyltransferase Waac: Binary Complexes with Adp and Adp-2-Deoxy-2-Fluoro Heptose. J.Mol.Biol. V. 363 383 2006.
ISSN: ISSN 0022-2836
PubMed: 16963083
DOI: 10.1016/J.JMB.2006.07.057