Fluorine in PDB 7sel: E. Coli Msba in Complex with Lps and Inhibitor G7090 (Compound 3)

All present enzymatic activity of E. Coli Msba in Complex with Lps and Inhibitor G7090 (Compound 3):
7.5.2.6;

The structure of E. Coli Msba in Complex with Lps and Inhibitor G7090 (Compound 3), PDB code: 7sel was solved by J.Payandeh, C.M.Koth, V.A.Verma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.99 / 2.98
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.446, 91.99, 110.655, 90, 90.31, 90
R / Rfree (%)	25.6 / 29

The structure of E. Coli Msba in Complex with Lps and Inhibitor G7090 (Compound 3) also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the E. Coli Msba in Complex with Lps and Inhibitor G7090 (Compound 3) (pdb code 7sel). 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 Msba in Complex with Lps and Inhibitor G7090 (Compound 3), PDB code: 7sel:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the E. Coli Msba in Complex with Lps and Inhibitor G7090 (Compound 3)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of E. Coli Msba in Complex with Lps and Inhibitor G7090 (Compound 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:75.9 occ:1.00 F01 A:95X601 0.0 75.9 1.0 C18 A:95X601 1.3 65.1 1.0 C17 A:95X601 2.3 55.9 1.0 C19 A:95X601 2.4 51.9 1.0 H14 A:95X601 2.5 67.2 1.0 HD21 A:LEU263 2.7 80.0 1.0 HG3 A:MET295 2.8 66.8 1.0 HG2 A:MET295 2.9 66.8 1.0 CL01 A:95X601 2.9 170.0 1.0 HD11 A:LEU263 3.2 68.1 1.0 CG A:MET295 3.2 55.5 1.0 O A:MET291 3.3 42.7 1.0 CD2 A:LEU263 3.6 66.6 1.0 C16 A:95X601 3.6 46.2 1.0 HG A:LEU263 3.7 72.4 1.0 C14 A:95X601 3.7 45.4 1.0 HB3 A:MET291 3.7 81.2 1.0 SD A:MET295 3.9 45.4 1.0 HD11 A:LEU171 3.9 69.1 1.0 CG A:LEU263 3.9 60.2 1.0 CD1 A:LEU263 4.0 56.6 1.0 HD23 A:LEU263 4.0 80.0 1.0 C A:MET291 4.0 47.6 1.0 C15 A:95X601 4.1 52.4 1.0 HD21 A:LEU171 4.1 90.2 1.0 HB1 A:ALA259 4.1 76.3 1.0 HD22 A:LEU263 4.2 80.0 1.0 H03 A:95X601 4.3 52.3 1.0 HA A:ILE292 4.3 57.7 1.0 H13 A:95X601 4.4 55.7 1.0 HB2 A:LEU294 4.4 61.2 1.0 HD12 A:LEU263 4.5 68.1 1.0 CB A:MET291 4.5 67.5 1.0 HA A:MET295 4.5 50.6 1.0 HD13 A:LEU263 4.6 68.1 1.0 HA A:MET291 4.6 61.5 1.0 CB A:MET295 4.6 46.8 1.0 H A:MET295 4.7 51.9 1.0 HE2 A:MET295 4.7 81.4 1.0 CA A:MET291 4.7 51.1 1.0 HD12 A:LEU298 4.7 47.7 1.0 H07 A:95X601 4.7 51.5 1.0 N A:ILE292 4.8 53.7 1.0 N A:MET295 4.8 43.1 1.0 HB3 A:LEU294 4.9 61.2 1.0 CD1 A:LEU171 4.9 57.5 1.0 CA A:MET295 4.9 42.1 1.0 C12 A:95X601 4.9 50.2 1.0 H01 A:95X601 4.9 60.5 1.0 HB2 A:MET291 5.0 81.2 1.0 CE A:MET295 5.0 67.7 1.0 CA A:ILE292 5.0 47.9 1.0

Fluorine binding site 2 out of 2 in the E. Coli Msba in Complex with Lps and Inhibitor G7090 (Compound 3)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of E. Coli Msba in Complex with Lps and Inhibitor G7090 (Compound 3) within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:61.9 occ:1.00 F01 B:95X601 0.0 61.9 1.0 C18 B:95X601 1.3 54.1 1.0 O B:MET291 2.1 60.1 1.0 C17 B:95X601 2.3 50.5 1.0 C19 B:95X601 2.4 56.5 1.0 HG3 B:MET295 2.4 81.5 1.0 H14 B:95X601 2.5 60.7 1.0 CL01 B:95X601 2.9 87.4 1.0 C B:MET291 3.0 54.9 1.0 HG2 B:MET295 3.2 81.5 1.0 CG B:MET295 3.2 67.8 1.0 HD11 B:LEU263 3.3 71.4 1.0 HA B:ILE292 3.3 67.9 1.0 HB3 B:MET291 3.4 69.8 1.0 HD21 B:LEU263 3.4 47.5 1.0 HB2 B:LEU294 3.4 80.0 1.0 C16 B:95X601 3.6 61.1 1.0 C14 B:95X601 3.7 52.6 1.0 HA B:MET291 3.8 60.7 1.0 CA B:MET291 3.8 50.5 1.0 N B:ILE292 3.8 56.6 1.0 H B:MET295 4.0 81.3 1.0 CA B:ILE292 4.0 56.4 1.0 CB B:MET291 4.1 58.0 1.0 SD B:MET295 4.1 59.4 1.0 N B:MET295 4.1 67.6 1.0 C15 B:95X601 4.1 55.7 1.0 CD1 B:LEU263 4.2 59.3 1.0 CB B:LEU294 4.3 66.5 1.0 CD2 B:LEU263 4.3 39.4 1.0 HA B:MET295 4.3 77.6 1.0 HB3 B:LEU294 4.3 80.0 1.0 H13 B:95X601 4.3 73.5 1.0 HD21 B:LEU171 4.3 63.6 1.0 CB B:MET295 4.4 79.4 1.0 H B:LEU294 4.4 63.8 1.0 HD13 B:LEU263 4.5 71.4 1.0 C B:ILE292 4.5 54.8 1.0 O B:ILE292 4.5 56.0 1.0 C B:LEU294 4.5 61.1 1.0 CA B:MET295 4.5 64.5 1.0 HD22 B:LEU263 4.5 47.5 1.0 H B:ILE292 4.6 68.1 1.0 HD12 B:LEU294 4.6 69.2 1.0 HB2 B:MET291 4.6 69.8 1.0 HD11 B:LEU171 4.6 77.0 1.0 HB2 B:MET295 4.7 95.4 1.0 H03 B:95X601 4.7 96.9 1.0 CG B:LEU263 4.7 51.3 1.0 HD12 B:LEU298 4.7 84.7 1.0 CA B:LEU294 4.8 58.2 1.0 HG B:LEU263 4.8 61.7 1.0 N B:LEU294 4.8 53.0 1.0 HD12 B:LEU263 4.8 71.4 1.0 HD23 B:LEU263 5.0 47.5 1.0 C12 B:95X601 5.0 62.4 1.0 H01 B:95X601 5.0 75.1 1.0 HG2 B:MET291 5.0 82.9 1.0 HG13 B:ILE292 5.0 60.2 1.0

V.A.Verma, L.Wang, S.S.Labadie, J.Liang, B.D.Sellers, J.Wang, L.Dong, Q.Wang, S.Zhang, Z.Xu, Y.Zhang, Y.Niu, X.Wang, J.Wai, M.F.T.Koehler, H.Hu, M.K.Alexander, M.Nishiyama, A.Miu, Y.Xu, J.Pang, A.K.Katakam, M.Reichelt, C.D.Austin, H.Ho, J.Payandeh, C.M.Koth. Discovery of Inhibitors of the Lipopolysaccharide Transporter Msba: From A Screening Hit to Potent Wild-Type Gram-Negative Activity. J.Med.Chem. V. 65 4085 2022.
ISSN: ISSN 0022-2623
PubMed: 35184554
DOI: 10.1021/ACS.JMEDCHEM.1C01909