Copper in PDB 4wf5: Crystal Structure of E.Coli Dsba Soaked with Compound 4

All present enzymatic activity of Crystal Structure of E.Coli Dsba Soaked with Compound 4:
1.8.4.2;

The structure of Crystal Structure of E.Coli Dsba Soaked with Compound 4, PDB code: 4wf5 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)	34.46 / 1.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.246, 63.401, 74.402, 90.00, 126.19, 90.00
R / Rfree (%)	16 / 19.6

The structure of Crystal Structure of E.Coli Dsba Soaked with Compound 4 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Copper atom in the Crystal Structure of E.Coli Dsba Soaked with Compound 4 (pdb code 4wf5). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total only one binding site of Copper was determined in the Crystal Structure of E.Coli Dsba Soaked with Compound 4, PDB code: 4wf5:

Copper binding site 1 out of 1 in the Crystal Structure of E.Coli Dsba Soaked with Compound 4


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Crystal Structure of E.Coli Dsba Soaked with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu201 b:19.5 occ:1.00 OE1 B:GLU4 1.9 18.5 1.0 O B:ALA1 2.0 16.0 1.0 N B:ALA1 2.0 18.2 1.0 O B:HOH365 2.5 22.6 1.0 C B:ALA1 2.7 18.5 1.0 CA B:ALA1 2.8 18.2 1.0 CD B:GLU4 2.9 21.3 1.0 CG B:GLU4 3.3 22.4 1.0 CB B:ALA1 3.5 19.2 1.0 O B:HOH328 3.9 18.1 1.0 N B:GLN2 4.0 16.4 1.0 OE2 B:GLU4 4.1 25.1 1.0 O B:HOH370 4.2 40.8 1.0 O B:HOH372 4.4 34.2 1.0 CA B:GLN2 4.7 13.6 1.0 CB B:GLU4 4.8 20.1 1.0 C B:GLN2 4.9 14.0 1.0 O B:GLN2 5.0 14.1 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