Cobalt in PDB 4s2o: Oxa-10 in Complex with Avibactam

All present enzymatic activity of Oxa-10 in Complex with Avibactam:
3.5.2.6;

The structure of Oxa-10 in Complex with Avibactam, PDB code: 4s2o was solved by D.T.King, N.C.J.Strynadka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.66 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.600, 96.500, 125.700, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 23

The binding sites of Cobalt atom in the Oxa-10 in Complex with Avibactam (pdb code 4s2o). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 4 binding sites of Cobalt where determined in the Oxa-10 in Complex with Avibactam, PDB code: 4s2o:
Jump to Cobalt binding site number: 1; 2; 3; 4;

Cobalt binding site 1 out of 4 in the Oxa-10 in Complex with Avibactam


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Oxa-10 in Complex with Avibactam within 5.0Å range: probe atom residue distance (Å) B Occ A:Co302 b:19.3 occ:0.70 O B:HOH414 1.8 25.9 1.0 OE2 B:GLU190 1.8 24.2 1.0 O B:HOH519 2.1 32.6 1.0 OE2 A:GLU227 2.1 18.2 1.0 OE1 A:GLU227 2.1 14.3 1.0 NE2 A:HIS203 2.2 12.0 1.0 CD A:GLU227 2.4 16.5 1.0 CD B:GLU190 2.9 22.4 1.0 CE1 A:HIS203 3.0 10.8 1.0 CD2 A:HIS203 3.3 11.9 1.0 OE1 B:GLU190 3.4 24.9 1.0 O B:HOH577 3.8 41.5 1.0 CG A:GLU227 3.9 16.4 1.0 CD1 A:LEU201 4.1 24.2 1.0 O A:HOH531 4.1 31.6 1.0 ND1 A:HIS203 4.2 10.3 1.0 O B:HOH520 4.2 37.6 1.0 CG B:GLU190 4.2 20.0 1.0 CG A:HIS203 4.3 10.9 1.0 NE1 A:TRP225 4.4 14.4 1.0 CB A:GLU227 4.8 13.0 1.0 CZ2 A:TRP225 5.0 13.4 1.0 CB A:LEU201 5.0 18.8 1.0

Cobalt binding site 2 out of 4 in the Oxa-10 in Complex with Avibactam


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Oxa-10 in Complex with Avibactam within 5.0Å range: probe atom residue distance (Å) B Occ A:Co303 b:67.2 occ:1.00 NH1 A:ARG58 3.2 12.6 1.0 CD A:ARG58 3.7 10.1 1.0 O A:HOH454 4.0 26.2 1.0 O A:HOH505 4.0 27.1 1.0 O A:HOH519 4.2 28.8 1.0 CZ A:ARG58 4.2 12.5 1.0 CB A:ASN38 4.4 15.2 1.0 NE A:ARG58 4.4 9.3 1.0 CG A:ARG58 4.5 9.0 1.0 OD2 A:ASP55 4.6 23.6 1.0 CB A:ARG58 4.7 8.7 1.0 OD2 A:ASP240 4.8 19.6 1.0 OH A:TYR63 4.8 12.7 1.0 CG A:ASN38 4.9 21.4 1.0 C A:ASN38 5.0 13.0 1.0

Cobalt binding site 3 out of 4 in the Oxa-10 in Complex with Avibactam


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Oxa-10 in Complex with Avibactam within 5.0Å range: probe atom residue distance (Å) B Occ B:Co301 b:17.9 occ:0.70 OE2 A:GLU190 2.1 19.5 1.0 O A:HOH539 2.1 30.3 1.0 O A:HOH443 2.1 20.0 1.0 OE1 B:GLU227 2.1 17.2 1.0 OE2 B:GLU227 2.2 21.7 1.0 NE2 B:HIS203 2.2 16.8 1.0 CD B:GLU227 2.5 17.8 1.0 CE1 B:HIS203 3.0 15.2 1.0 CD A:GLU190 3.0 17.0 1.0 CD2 B:HIS203 3.3 17.4 1.0 OE1 A:GLU190 3.4 27.5 1.0 CG B:GLU227 4.0 15.5 1.0 O A:HOH442 4.0 26.5 1.0 CD1 B:LEU201 4.1 25.1 1.0 ND1 B:HIS203 4.2 17.1 1.0 NE1 B:TRP225 4.3 15.8 1.0 CG A:GLU190 4.4 12.4 1.0 CG B:HIS203 4.4 15.2 1.0 O B:HOH516 4.6 35.1 1.0 CB B:GLU227 4.9 16.3 1.0 CZ2 B:TRP225 4.9 16.2 1.0 CE2 B:TRP225 5.0 13.8 1.0

Cobalt binding site 4 out of 4 in the Oxa-10 in Complex with Avibactam


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 4 of Oxa-10 in Complex with Avibactam within 5.0Å range: probe atom residue distance (Å) B Occ B:Co303 b:63.9 occ:1.00 CD B:ARG131 3.5 28.3 1.0 NH1 B:ARG131 3.8 30.6 1.0 NZ B:LYS134 3.9 26.3 1.0 OH B:TYR135 4.0 31.3 1.0 CG2 B:THR80 4.2 13.9 1.0 CG B:ARG131 4.5 24.9 1.0 NE B:ARG131 4.5 26.7 1.0 CZ B:ARG131 4.6 30.9 1.0 CA B:THR80 4.6 15.2 1.0 CE1 B:TYR135 4.7 32.2 1.0 CB B:THR80 4.7 14.1 1.0 CZ B:TYR135 4.9 28.8 1.0 CE B:LYS134 5.0 29.8 1.0

D.T.King, A.M.King, S.M.Lal, G.D.Wright, N.C.J.Strynadka. Molecular Mechanism of Avibactam Mediated Beta-Lactamase Inhibition Acs.Infect.Dis 2015.
DOI: 10.1021/ACSINFECDIS.5B00007