Fluorine in PDB 4wf4: Crystal Structure of E.Coli Dsba Co-Crystallised in Complex with Compound 4

All present enzymatic activity of Crystal Structure of E.Coli Dsba Co-Crystallised in Complex with Compound 4:
1.8.4.2;

The structure of Crystal Structure of E.Coli Dsba Co-Crystallised in Complex with Compound 4, PDB code: 4wf4 was solved by 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, S.R.Shouldice, M.Vazirani, S.J.Headey, B.R.Plumb, J.L.Martin, B.Heras, J.S.Simpson, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.62 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	124.183, 47.196, 62.505, 90.00, 96.07, 90.00
R / Rfree (%)	17.7 / 20.4

The binding sites of Fluorine atom in the Crystal Structure of E.Coli Dsba Co-Crystallised in Complex with Compound 4 (pdb code 4wf4). 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 Co-Crystallised in Complex with Compound 4, PDB code: 4wf4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of E.Coli Dsba Co-Crystallised in Complex with Compound 4


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 Co-Crystallised in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:33.6 occ:1.00 F14 B:WF4201 0.0 33.6 1.0 C13 B:WF4201 1.3 34.7 1.0 F15 B:WF4201 2.1 41.5 1.0 F16 B:WF4201 2.1 37.6 1.0 C12 B:WF4201 2.4 26.2 1.0 C11 B:WF4201 2.8 22.4 1.0 O A:GLY65 3.5 33.9 1.0 C17 B:WF4201 3.6 24.4 1.0 CB A:LEU68 3.7 17.3 1.0 O B:THR168 3.7 21.6 1.0 CD2 A:LEU68 3.7 16.2 1.0 CG B:MET171 4.0 19.8 1.0 CZ A:PHE29 4.1 32.1 1.0 C10 B:WF4201 4.2 25.0 1.0 CG A:LEU68 4.3 17.4 1.0 C A:GLY65 4.4 32.6 1.0 C B:THR168 4.5 19.1 1.0 CE1 A:PHE29 4.6 35.3 1.0 CA B:MET171 4.7 18.2 1.0 CB B:THR168 4.7 29.3 1.0 C18 B:WF4201 4.7 30.6 1.0 CA B:THR168 4.8 18.7 1.0 CA A:GLY65 4.8 45.0 1.0 N B:MET171 4.8 17.4 1.0 CE2 A:PHE29 4.9 31.6 1.0 CA A:LEU68 4.9 15.6 1.0 N A:LEU68 4.9 17.6 1.0 CB B:MET171 4.9 16.5 1.0 CE B:MET171 5.0 26.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of E.Coli Dsba Co-Crystallised in Complex with Compound 4


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 Co-Crystallised in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:41.5 occ:1.00 F15 B:WF4201 0.0 41.5 1.0 C13 B:WF4201 1.3 34.7 1.0 F16 B:WF4201 2.1 37.6 1.0 F14 B:WF4201 2.1 33.6 1.0 C12 B:WF4201 2.3 26.2 1.0 C17 B:WF4201 2.8 24.4 1.0 CG B:MET171 3.2 19.8 1.0 CA B:MET171 3.5 18.2 1.0 C11 B:WF4201 3.6 22.4 1.0 CD2 B:LEU40 3.6 21.1 1.0 CB B:MET171 3.7 16.5 1.0 C18 B:WF4201 4.1 30.6 1.0 N B:MET171 4.3 17.4 1.0 CD1 B:LEU40 4.3 18.1 1.0 SD B:MET171 4.3 23.0 1.0 CG B:LEU40 4.5 16.5 1.0 C B:MET171 4.6 18.9 1.0 O B:MET171 4.6 18.9 1.0 CB B:PHE174 4.6 16.6 1.0 C10 B:WF4201 4.7 25.0 1.0 CE B:MET171 4.8 26.1 1.0 CD2 B:PHE174 4.8 14.7 1.0 CD2 A:LEU68 4.8 16.2 1.0 CG B:PHE174 4.9 17.8 1.0 C B:ASN170 4.9 24.1 1.0 O B:ASN170 5.0 23.9 1.0 C09 B:WF4201 5.0 29.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of E.Coli Dsba Co-Crystallised in Complex with Compound 4


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 Co-Crystallised in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:37.6 occ:1.00 F16 B:WF4201 0.0 37.6 1.0 C13 B:WF4201 1.3 34.7 1.0 F15 B:WF4201 2.1 41.5 1.0 F14 B:WF4201 2.1 33.6 1.0 C12 B:WF4201 2.4 26.2 1.0 C17 B:WF4201 3.1 24.4 1.0 C11 B:WF4201 3.3 22.4 1.0 O B:THR168 3.5 21.6 1.0 CA B:THR168 3.6 18.7 1.0 C B:THR168 3.6 19.1 1.0 CA B:MET171 3.7 18.2 1.0 O B:ASN170 3.8 23.9 1.0 CB B:PHE174 3.8 16.6 1.0 N B:MET171 3.8 17.4 1.0 C B:ASN170 3.9 24.1 1.0 CB B:THR168 4.0 29.3 1.0 CG B:MET171 4.3 19.8 1.0 CG B:PHE174 4.3 17.8 1.0 C18 B:WF4201 4.4 30.6 1.0 N B:ASN170 4.4 21.4 1.0 N B:SER169 4.5 20.2 0.4 CB B:MET171 4.5 16.5 1.0 N B:SER169 4.5 20.2 0.6 CG2 B:THR168 4.5 25.5 1.0 C10 B:WF4201 4.5 25.0 1.0 O B:ASP167 4.6 26.1 0.4 O B:ASP167 4.6 26.6 0.6 C B:MET171 4.7 18.9 1.0 CA B:ASN170 4.7 21.5 1.0 O B:MET171 4.8 18.9 1.0 CB A:LEU68 4.8 17.3 1.0 N B:THR168 4.8 20.0 1.0 C B:SER169 4.9 24.4 0.6 C B:SER169 4.9 24.1 0.4 CD1 B:PHE174 4.9 17.9 1.0 CD2 B:PHE174 4.9 14.7 1.0 CD2 A:LEU68 4.9 16.2 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