Fluorine in PDB 4wey: Crystal Structure of E.Coli Dsba in Complex with Compound 17

All present enzymatic activity of Crystal Structure of E.Coli Dsba in Complex with Compound 17:
1.8.4.2;

The structure of Crystal Structure of E.Coli Dsba in Complex with Compound 17, PDB code: 4wey 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)	41.42 / 1.55
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.886, 47.168, 62.240, 90.00, 96.31, 90.00
R / Rfree (%)	16.7 / 20.2

The binding sites of Fluorine atom in the Crystal Structure of E.Coli Dsba in Complex with Compound 17 (pdb code 4wey). 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 17, PDB code: 4wey:
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 17


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 17 within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:39.5 occ:1.00 F20 B:EG6202 0.0 39.5 1.0 C19 B:EG6202 1.4 38.5 1.0 F22 B:EG6202 2.1 48.4 1.0 F21 B:EG6202 2.1 38.0 1.0 C18 B:EG6202 2.4 28.1 1.0 C23 B:EG6202 3.1 25.8 1.0 C17 B:EG6202 3.4 28.9 1.0 O A:THR168 3.6 20.3 1.0 CA A:MET171 3.6 17.8 1.0 CA A:THR168 3.6 19.4 1.0 C A:THR168 3.7 19.9 1.0 O A:ASN170 3.7 20.4 1.0 CB A:PHE174 3.7 17.2 1.0 N A:MET171 3.8 18.6 1.0 C A:ASN170 3.8 20.2 1.0 CB A:THR168 4.1 23.9 1.0 CG A:MET171 4.2 20.3 1.0 CG A:PHE174 4.3 18.4 1.0 C24 B:EG6202 4.4 30.7 1.0 CB A:MET171 4.4 18.3 1.0 O A:ASP167 4.4 20.8 0.4 N A:ASN170 4.5 19.8 1.0 CG2 A:THR168 4.5 25.3 1.0 N A:SER169 4.6 19.9 0.4 N A:SER169 4.6 19.9 0.6 C A:MET171 4.6 19.8 1.0 O A:ASP167 4.6 23.0 0.6 C16 B:EG6202 4.6 30.5 1.0 O A:MET171 4.7 19.6 1.0 CA A:ASN170 4.7 22.8 1.0 CD1 A:PHE174 4.8 21.5 1.0 N A:THR168 4.8 20.4 1.0 CD2 A:PHE174 4.8 18.1 1.0 C A:SER169 4.9 20.6 0.6 CB B:LEU68 5.0 18.0 1.0 C A:SER169 5.0 20.7 0.4

Fluorine binding site 2 out of 3 in the Crystal Structure of E.Coli Dsba in Complex with Compound 17


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 17 within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:38.0 occ:1.00 F21 B:EG6202 0.0 38.0 1.0 C19 B:EG6202 1.3 38.5 1.0 F22 B:EG6202 2.1 48.4 1.0 F20 B:EG6202 2.1 39.5 1.0 C18 B:EG6202 2.4 28.1 1.0 C17 B:EG6202 2.8 28.9 1.0 O B:GLY65 3.4 33.5 1.0 O A:THR168 3.5 20.3 1.0 C23 B:EG6202 3.6 25.8 1.0 CB B:LEU68 3.6 18.0 1.0 CD2 B:LEU68 3.9 19.0 1.0 CZ B:PHE29 4.2 30.9 1.0 C16 B:EG6202 4.2 30.5 1.0 CG A:MET171 4.2 20.3 1.0 C B:GLY65 4.3 29.8 1.0 C A:THR168 4.3 19.9 1.0 CG B:LEU68 4.3 18.8 1.0 O A:HOH443 4.5 40.5 1.0 CB A:THR168 4.5 23.9 1.0 CA A:THR168 4.6 19.4 1.0 CA B:GLY65 4.7 43.1 1.0 C24 B:EG6202 4.7 30.7 1.0 N B:LEU68 4.7 20.3 1.0 CA B:LEU68 4.7 16.6 1.0 CA A:MET171 4.8 17.8 1.0 CE1 B:PHE29 4.8 38.1 1.0 CE2 B:PHE29 4.9 27.6 1.0 N A:MET171 4.9 18.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of E.Coli Dsba in Complex with Compound 17


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 17 within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:48.4 occ:1.00 F22 B:EG6202 0.0 48.4 1.0 C19 B:EG6202 1.4 38.5 1.0 F20 B:EG6202 2.1 39.5 1.0 F21 B:EG6202 2.1 38.0 1.0 C18 B:EG6202 2.4 28.1 1.0 C23 B:EG6202 2.9 25.8 1.0 CG A:MET171 3.3 20.3 1.0 C17 B:EG6202 3.6 28.9 1.0 CD2 A:LEU40 3.6 20.9 1.0 CA A:MET171 3.7 17.8 1.0 CB A:MET171 3.8 18.3 1.0 O A:HOH443 4.0 40.5 1.0 C24 B:EG6202 4.2 30.7 1.0 SD A:MET171 4.3 25.4 1.0 N A:MET171 4.4 18.6 1.0 CD1 A:LEU40 4.4 19.5 1.0 CG A:LEU40 4.6 18.2 1.0 CE A:MET171 4.6 28.5 1.0 C16 B:EG6202 4.7 30.5 1.0 CD2 B:LEU68 4.8 19.0 1.0 C A:MET171 4.8 19.8 1.0 CB A:PHE174 4.8 17.2 1.0 O A:MET171 4.9 19.6 1.0 CZ B:PHE29 4.9 30.9 1.0 CE1 B:PHE29 4.9 38.1 1.0 C A:ASN170 5.0 20.2 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