Cadmium in PDB 5fat: Oxa-48 in Complex with Fpi-1602

All present enzymatic activity of Oxa-48 in Complex with Fpi-1602:
3.5.2.6;

The structure of Oxa-48 in Complex with Fpi-1602, PDB code: 5fat was solved by A.M.King, D.T.King, S.French, E.Brouillette, A.Asli, A.N.Alexander, M.Vuckovic, S.N.Maiti, T.R.Parr, E.D.Brown, F.Malouin, N.C.J.Strynadka, G.D.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.18 / 2.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.110, 75.750, 106.650, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 21.6

The structure of Oxa-48 in Complex with Fpi-1602 also contains other interesting chemical elements:

Cobalt	(Co)	8 atoms
Chlorine	(Cl)	1 atom

The binding sites of Cadmium atom in the Oxa-48 in Complex with Fpi-1602 (pdb code 5fat). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total 2 binding sites of Cadmium where determined in the Oxa-48 in Complex with Fpi-1602, PDB code: 5fat:
Jump to Cadmium binding site number: 1; 2;

Cadmium binding site 1 out of 2 in the Oxa-48 in Complex with Fpi-1602


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 1 of Oxa-48 in Complex with Fpi-1602 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd303 b:20.6 occ:0.70 O A:HOH415 1.8 22.5 1.0 O A:HOH432 1.9 34.4 1.0 OD2 A:ASP143 2.1 26.0 1.0 OD1 A:ASP143 2.4 29.1 1.0 CG A:ASP143 2.6 29.5 1.0 O A:HOH549 4.1 44.7 1.0 CB A:ASP143 4.1 28.4 1.0 O A:HIS140 4.6 28.9 1.0 O A:ALA141 4.6 29.4 1.0 CA A:ASP143 5.0 25.8 1.0

Cadmium binding site 2 out of 2 in the Oxa-48 in Complex with Fpi-1602


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 2 of Oxa-48 in Complex with Fpi-1602 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd305 b:29.2 occ:1.00 NE2 A:HIS38 2.2 25.2 1.0 OE1 A:GLU256 2.2 34.0 1.0 OE2 A:GLU37 2.3 33.3 1.0 O A:HOH449 2.4 36.2 1.0 OE2 A:GLU256 2.5 29.0 1.0 CD A:GLU256 2.7 29.2 1.0 CE1 A:HIS38 3.1 24.5 1.0 CD A:GLU37 3.2 45.0 1.0 CD2 A:HIS38 3.2 26.5 1.0 CO A:CO304 3.4 26.9 1.0 CG A:GLU37 3.6 42.1 1.0 OE1 A:GLU37 4.2 39.9 1.0 ND1 A:HIS38 4.2 25.4 1.0 CG A:GLU256 4.2 28.0 1.0 CG A:HIS38 4.3 27.4 1.0 O A:HOH539 4.6 36.1 1.0 O A:HOH547 4.7 53.4 1.0 ND1 A:HIS34 4.8 33.1 1.0 O A:HIS34 4.9 41.6 1.0

A.M.King, D.T.King, S.French, E.Brouillette, A.Asli, J.A.Alexander, M.Vuckovic, S.N.Maiti, T.R.Parr, E.D.Brown, F.Malouin, N.C.Strynadka, G.D.Wright. Structural and Kinetic Characterization of Diazabicyclooctanes As Dual Inhibitors of Both Serine-Beta-Lactamases and Penicillin-Binding Proteins. Acs Chem.Biol. V. 11 864 2016.
ISSN: ESSN 1554-8937
PubMed: 26731698
DOI: 10.1021/ACSCHEMBIO.5B00944