Fluorine in PDB 6p9r: E.Coli Lpxa in Complex with Udp-3-O-(R-3-Hydroxymyristoyl)-Glcnac and Compound 6

All present enzymatic activity of E.Coli Lpxa in Complex with Udp-3-O-(R-3-Hydroxymyristoyl)-Glcnac and Compound 6:
2.3.1.129;

The structure of E.Coli Lpxa in Complex with Udp-3-O-(R-3-Hydroxymyristoyl)-Glcnac and Compound 6, PDB code: 6p9r was solved by X.Ma, S.Shia, E.Ornelas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.18 / 1.75
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	96.556, 96.556, 96.556, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 18.5

The binding sites of Fluorine atom in the E.Coli Lpxa in Complex with Udp-3-O-(R-3-Hydroxymyristoyl)-Glcnac and Compound 6 (pdb code 6p9r). 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 E.Coli Lpxa in Complex with Udp-3-O-(R-3-Hydroxymyristoyl)-Glcnac and Compound 6, PDB code: 6p9r:

Fluorine binding site 1 out of 1 in the E.Coli Lpxa in Complex with Udp-3-O-(R-3-Hydroxymyristoyl)-Glcnac and Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of E.Coli Lpxa in Complex with Udp-3-O-(R-3-Hydroxymyristoyl)-Glcnac and Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F307 b:28.9 occ:1.00 F28 A:O5M307 0.0 28.9 1.0 C27 A:O5M307 1.3 25.3 1.0 C26 A:O5M307 2.3 28.2 1.0 H44 A:O5M307 2.4 21.2 0.0 C22 A:O5M307 2.4 24.5 1.0 H37 A:O5M307 2.5 20.4 0.0 H49 A:O5M307 2.6 33.9 0.0 C21 A:O5M307 2.8 17.6 1.0 C16 A:O5M307 3.4 17.0 1.0 N7 A:O5M307 3.4 17.7 1.0 C25 A:O5M307 3.6 27.6 1.0 C23 A:O5M307 3.6 26.4 1.0 H45 A:O5M307 3.6 21.2 0.0 C20 A:O5M307 3.7 16.8 1.0 H38 A:O5M307 4.0 20.4 0.0 C6 A:O5M307 4.0 16.5 1.0 C24 A:O5M307 4.1 27.5 1.0 O8 A:O5M307 4.1 14.4 1.0 O18 A:O5M307 4.2 17.1 1.0 C17 A:O5M307 4.4 17.0 1.0 H48 A:O5M307 4.5 33.1 0.0 H46 A:O5M307 4.5 31.7 0.0 H43 A:O5M307 4.5 20.1 0.0 C19 A:O5M307 4.7 15.6 1.0 H39 A:O5M307 4.8 20.4 0.0 CAQ A:U20301 4.9 17.8 1.0

W.Han, X.Ma, C.J.Balibar, C.M.Baxter Rath, B.Benton, A.Bermingham, F.Casey, B.Chie-Leon, M.K.Cho, A.O.Frank, A.Frommlet, C.M.Ho, P.S.Lee, M.Li, A.Lingel, S.Ma, H.Merritt, E.Ornelas, G.De Pascale, R.Prathapam, K.R.Prosen, D.Rasper, A.Ruzin, W.S.Sawyer, J.Shaul, X.Shen, S.Shia, M.Steffek, S.Subramanian, J.Vo, F.Wang, C.Wartchow, T.Uehara. Two Distinct Mechanisms of Inhibition of Lpxa Acyltransferase Essential For Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc. 2020.
ISSN: ESSN 1520-5126
PubMed: 32064871
DOI: 10.1021/JACS.9B13530