Cobalt in PDB 7l5f: Crystal Structure of N-(2-Oxocyclobutyl) Decanamide Bound Aiia-Co

All present enzymatic activity of Crystal Structure of N-(2-Oxocyclobutyl) Decanamide Bound Aiia-Co:
3.1.1.81;

The structure of Crystal Structure of N-(2-Oxocyclobutyl) Decanamide Bound Aiia-Co, PDB code: 7l5f was solved by R.N.Mascarenhas, D.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.29 / 1.51
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.699, 55.662, 80.582, 90, 90, 90
R / Rfree (%)	13.4 / 18.2

The binding sites of Cobalt atom in the Crystal Structure of N-(2-Oxocyclobutyl) Decanamide Bound Aiia-Co (pdb code 7l5f). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Crystal Structure of N-(2-Oxocyclobutyl) Decanamide Bound Aiia-Co, PDB code: 7l5f:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Crystal Structure of N-(2-Oxocyclobutyl) Decanamide Bound Aiia-Co


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Crystal Structure of N-(2-Oxocyclobutyl) Decanamide Bound Aiia-Co within 5.0Å range: probe atom residue distance (Å) B Occ A:Co302 b:13.4 occ:1.00 NE2 A:HIS235 2.0 10.7 1.0 NE2 A:HIS109 2.1 8.3 1.0 O6 A:XNG304 2.1 17.3 1.0 OD2 A:ASP191 2.1 10.7 1.0 OD2 A:ASP108 2.4 13.2 1.0 C4 A:XNG304 2.5 18.6 1.0 C3 A:XNG304 2.9 20.2 1.0 CG A:ASP191 3.0 11.8 1.0 CD2 A:HIS109 3.0 11.9 1.0 CE1 A:HIS235 3.0 11.7 1.0 CD2 A:HIS235 3.1 11.2 1.0 CE1 A:HIS109 3.1 7.5 1.0 OD1 A:ASP191 3.1 12.3 1.0 CG A:ASP108 3.3 11.0 1.0 CO A:CO303 3.4 11.5 1.0 O5 A:XNG304 3.4 18.9 1.0 OD1 A:ASP108 3.5 12.2 1.0 O A:HOH417 3.9 14.3 1.0 ND1 A:HIS235 4.1 11.2 1.0 CG A:HIS109 4.1 8.9 1.0 CE1 A:HIS104 4.2 8.1 1.0 NE2 A:HIS104 4.2 8.7 1.0 ND1 A:HIS109 4.2 9.2 1.0 CG A:HIS235 4.2 11.2 1.0 C2 A:XNG304 4.4 22.6 1.0 CB A:ASP191 4.4 10.6 1.0 CE1 A:TYR194 4.6 12.1 1.0 O A:HOH495 4.6 18.4 1.0 CB A:ASP108 4.6 10.2 1.0 C1 A:XNG304 4.8 24.8 1.0 NE2 A:HIS169 5.0 8.3 1.0

Cobalt binding site 2 out of 2 in the Crystal Structure of N-(2-Oxocyclobutyl) Decanamide Bound Aiia-Co


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Crystal Structure of N-(2-Oxocyclobutyl) Decanamide Bound Aiia-Co within 5.0Å range: probe atom residue distance (Å) B Occ A:Co303 b:11.5 occ:1.00 NE2 A:HIS169 2.1 8.3 1.0 ND1 A:HIS106 2.1 9.7 1.0 NE2 A:HIS104 2.2 8.7 1.0 O6 A:XNG304 2.2 17.3 1.0 O5 A:XNG304 2.2 18.9 1.0 OD2 A:ASP191 2.4 10.7 1.0 C4 A:XNG304 2.5 18.6 1.0 CE1 A:HIS106 3.0 11.0 1.0 CD2 A:HIS169 3.1 9.4 1.0 CD2 A:HIS104 3.1 8.5 1.0 CE1 A:HIS169 3.1 10.2 1.0 CE1 A:HIS104 3.2 8.1 1.0 CG A:HIS106 3.2 9.3 1.0 CG A:ASP191 3.4 11.8 1.0 CO A:CO302 3.4 13.4 1.0 CB A:HIS106 3.6 8.4 1.0 CB A:ASP191 3.7 10.6 1.0 C3 A:XNG304 4.0 20.2 1.0 NE2 A:HIS109 4.1 8.3 1.0 NE2 A:HIS106 4.2 11.9 1.0 ND1 A:HIS169 4.2 11.2 1.0 CD2 A:HIS109 4.2 11.9 1.0 CG A:HIS169 4.2 9.5 1.0 CG A:HIS104 4.2 8.2 1.0 ND1 A:HIS104 4.3 8.5 1.0 CD2 A:HIS106 4.3 10.3 1.0 N7 A:XNG304 4.3 23.3 1.0 OH A:TYR194 4.3 14.9 1.0 OD1 A:ASP191 4.5 12.3 1.0 CE1 A:TYR194 4.5 12.1 1.0 C1 A:XNG304 4.6 24.8 1.0 OD1 A:ASP108 4.6 12.2 1.0 C8 A:XNG304 4.7 21.9 1.0 C2 A:XNG304 4.8 22.6 1.0 CZ A:TYR194 4.9 13.9 1.0

C.T.Reidl, R.Mascarenhas, T.S.H.Mohammad, M.R.Lutz Jr., P.W.Thomas, W.Fast, D.Liu, D.P.Becker. Cyclobutanone Inhibitor of Cobalt-Functionalized Metallo-Gamma-Lactonase Aiia with Cyclobutanone Ring Opening in the Active Site. Acs Omega V. 6 13567 2021.
ISSN: ESSN 2470-1343
PubMed: 34095651
DOI: 10.1021/ACSOMEGA.0C06348