Fluorine in PDB 4wet: Crystal Structure of E.Coli Dsba in Complex with Compound 16

All present enzymatic activity of Crystal Structure of E.Coli Dsba in Complex with Compound 16:
1.8.4.2;

The structure of Crystal Structure of E.Coli Dsba in Complex with Compound 16, PDB code: 4wet was solved by O.V.Ilyichova, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.68 / 1.63
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	124.477, 47.118, 62.588, 90.00, 96.20, 90.00
R / Rfree (%)	17.7 / 20.8

The structure of Crystal Structure of E.Coli Dsba in Complex with Compound 16 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of E.Coli Dsba in Complex with Compound 16 (pdb code 4wet). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of E.Coli Dsba in Complex with Compound 16, PDB code: 4wet:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of E.Coli Dsba in Complex with Compound 16


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of E.Coli Dsba in Complex with Compound 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:37.7 occ:1.00 F26 A:WEF201 0.0 37.7 1.0 C25 A:WEF201 1.4 35.8 1.0 F27 A:WEF201 2.1 36.4 1.0 F28 A:WEF201 2.1 40.3 1.0 C24 A:WEF201 2.4 24.5 1.0 C29 A:WEF201 2.7 21.0 1.0 CD2 A:LEU40 3.2 23.6 1.0 CA A:MET171 3.3 19.1 1.0 CG A:MET171 3.5 22.4 1.0 C23 A:WEF201 3.7 21.7 1.0 CB A:MET171 3.7 19.9 1.0 CD1 A:LEU40 4.0 20.4 1.0 CB A:PHE174 4.1 17.4 1.0 C30 A:WEF201 4.1 21.5 1.0 O A:MET171 4.1 21.9 1.0 CG A:LEU40 4.2 20.4 1.0 N A:MET171 4.2 18.6 1.0 C A:MET171 4.2 22.6 1.0 CD2 A:PHE174 4.2 16.6 1.0 CG A:PHE174 4.3 18.2 1.0 O A:ASN170 4.6 21.2 1.0 C A:ASN170 4.7 20.4 1.0 SD A:MET171 4.7 28.5 1.0 C22 A:WEF201 4.8 21.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of E.Coli Dsba in Complex with Compound 16


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of E.Coli Dsba in Complex with Compound 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:36.4 occ:1.00 F27 A:WEF201 0.0 36.4 1.0 C25 A:WEF201 1.3 35.8 1.0 F26 A:WEF201 2.1 37.7 1.0 F28 A:WEF201 2.1 40.3 1.0 C24 A:WEF201 2.4 24.5 1.0 C23 A:WEF201 3.3 21.7 1.0 C29 A:WEF201 3.3 21.0 1.0 O A:THR168 3.4 21.5 1.0 CA A:THR168 3.5 19.9 1.0 C A:THR168 3.5 22.0 1.0 O A:ASN170 3.7 21.2 1.0 CA A:MET171 3.7 19.1 1.0 C A:ASN170 3.7 20.4 1.0 N A:MET171 3.8 18.6 1.0 CB A:PHE174 3.8 17.4 1.0 CB A:THR168 4.0 24.2 1.0 N A:ASN170 4.2 21.7 1.0 CG A:MET171 4.3 22.4 1.0 N A:SER169 4.4 21.1 0.4 CG A:PHE174 4.4 18.2 1.0 N A:SER169 4.4 21.0 0.6 CG2 A:THR168 4.5 23.8 1.0 C22 A:WEF201 4.5 21.2 1.0 CB A:MET171 4.5 19.9 1.0 O A:ASP167 4.5 20.7 0.5 C30 A:WEF201 4.6 21.5 1.0 CA A:ASN170 4.6 22.2 1.0 O A:ASP167 4.6 21.3 0.5 C A:SER169 4.7 22.9 0.6 C A:MET171 4.7 22.6 1.0 CB B:LEU68 4.8 15.9 1.0 N A:THR168 4.8 21.0 1.0 O A:MET171 4.8 21.9 1.0 C A:SER169 4.8 22.6 0.4 CD2 B:LEU68 4.8 17.5 1.0 CD1 A:PHE174 4.9 18.9 1.0 O B:GLY65 5.0 28.4 1.0 CD2 A:PHE174 5.0 16.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of E.Coli Dsba in Complex with Compound 16


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of E.Coli Dsba in Complex with Compound 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:40.3 occ:1.00 F28 A:WEF201 0.0 40.3 1.0 C25 A:WEF201 1.3 35.8 1.0 F27 A:WEF201 2.1 36.4 1.0 F26 A:WEF201 2.1 37.7 1.0 C24 A:WEF201 2.4 24.5 1.0 C23 A:WEF201 2.9 21.7 1.0 C29 A:WEF201 3.6 21.0 1.0 CG A:MET171 3.6 22.4 1.0 CD2 B:LEU68 3.8 17.5 1.0 CZ B:PHE29 3.9 35.5 1.0 O B:GLY65 4.0 28.4 1.0 CB B:LEU68 4.1 15.9 1.0 O A:THR168 4.2 21.5 1.0 C22 A:WEF201 4.3 21.2 1.0 CA A:MET171 4.3 19.1 1.0 CE1 B:PHE29 4.3 36.9 1.0 CB A:MET171 4.5 19.9 1.0 CG B:LEU68 4.6 17.7 1.0 N A:MET171 4.6 18.6 1.0 CE A:MET171 4.6 32.5 1.0 NE2 A:GLN35 4.6 19.8 0.4 C30 A:WEF201 4.7 21.5 1.0 CE2 B:PHE29 4.8 30.0 1.0 SD A:MET171 4.8 28.5 1.0 CD2 A:LEU40 4.9 23.6 1.0 C B:GLY65 4.9 28.3 1.0 C A:THR168 4.9 22.0 1.0

L.A.Adams, P.Sharma, B.Mohanty, O.V.Ilyichova, M.D.Mulcair, M.L.Williams, E.C.Gleeson, M.Totsika, B.C.Doak, S.Caria, K.Rimmer, J.Horne, S.R.Shouldice, M.Vazirani, S.J.Headey, B.R.Plumb, J.L.Martin, B.Heras, J.S.Simpson, M.J.Scanlon. Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia Coli Dsba Angew.Chem.Int.Ed.Engl. 2014.
ISSN: ESSN 1521-3773
PubMed: 25556635
DOI: 10.1002/ANIE.201410341