Cobalt in PDB 4j2m: Molecular Engineering of Organophosphate Hydrolysis Activity From A Weak Promiscuous Lactonase Template

The structure of Molecular Engineering of Organophosphate Hydrolysis Activity From A Weak Promiscuous Lactonase Template, PDB code: 4j2m was solved by C.Rajendran, M.Meier, S.Reinhard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.37 / 1.79
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	61.779, 61.779, 203.707, 90.00, 90.00, 120.00
R / Rfree (%)	22 / 25.1

The binding sites of Cobalt atom in the Molecular Engineering of Organophosphate Hydrolysis Activity From A Weak Promiscuous Lactonase Template (pdb code 4j2m). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Molecular Engineering of Organophosphate Hydrolysis Activity From A Weak Promiscuous Lactonase Template, PDB code: 4j2m:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Molecular Engineering of Organophosphate Hydrolysis Activity From A Weak Promiscuous Lactonase Template


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Molecular Engineering of Organophosphate Hydrolysis Activity From A Weak Promiscuous Lactonase Template within 5.0Å range: probe atom residue distance (Å) B Occ A:Co401 b:23.7 occ:1.00 O A:HOH756 1.8 26.6 1.0 NE2 A:HIS23 2.0 22.8 1.0 OQ1 A:KCX143 2.1 23.4 1.0 NE2 A:HIS21 2.1 19.2 1.0 OD1 A:ASP264 2.1 22.2 1.0 CX A:KCX143 2.9 27.5 1.0 CE1 A:HIS23 2.9 23.6 1.0 CD2 A:HIS23 3.0 26.6 1.0 HE1 A:HIS23 3.1 28.3 1.0 CE1 A:HIS21 3.1 24.9 1.0 CD2 A:HIS21 3.1 21.4 1.0 CG A:ASP264 3.1 22.7 1.0 OQ2 A:KCX143 3.1 22.4 1.0 HD2 A:HIS23 3.3 32.0 1.0 HD2 A:HIS21 3.3 25.7 1.0 HE1 A:HIS21 3.3 29.8 1.0 CO A:CO402 3.4 25.6 1.0 OD2 A:ASP264 3.5 22.2 1.0 HE1 A:HIS204 3.5 34.8 1.0 HB3 A:ALA67 3.8 25.9 1.0 NZ A:KCX143 4.0 24.3 1.0 ND1 A:HIS23 4.0 25.9 1.0 CG A:HIS23 4.1 23.8 1.0 CE1 A:HIS204 4.2 29.0 1.0 ND1 A:HIS21 4.2 24.4 1.0 CG A:HIS21 4.3 26.1 1.0 HA A:ASP264 4.3 27.1 1.0 NE2 A:HIS204 4.4 26.3 1.0 CB A:ASP264 4.5 23.7 1.0 HB1 A:ALA67 4.5 25.9 1.0 CB A:ALA67 4.6 21.6 1.0 HB2 A:ASP264 4.8 28.5 1.0 HD1 A:HIS23 4.8 31.1 1.0 HE1 A:PHE26 4.8 38.7 1.0 CA A:ASP264 4.9 22.5 1.0 HD1 A:HIS21 5.0 29.3 1.0

Cobalt binding site 2 out of 2 in the Molecular Engineering of Organophosphate Hydrolysis Activity From A Weak Promiscuous Lactonase Template


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Molecular Engineering of Organophosphate Hydrolysis Activity From A Weak Promiscuous Lactonase Template within 5.0Å range: probe atom residue distance (Å) B Occ A:Co402 b:25.6 occ:1.00 OQ2 A:KCX143 1.9 22.4 1.0 NE2 A:HIS204 2.1 26.3 1.0 O A:HOH756 2.1 26.6 1.0 ND1 A:HIS176 2.1 30.7 1.0 HB2 A:HIS176 3.0 29.4 1.0 CE1 A:HIS204 3.0 29.0 1.0 CX A:KCX143 3.0 27.5 1.0 CE1 A:HIS176 3.0 31.3 1.0 CD2 A:HIS204 3.1 27.3 1.0 CG A:HIS176 3.1 30.5 1.0 HE1 A:HIS176 3.2 37.6 1.0 HE1 A:HIS204 3.2 34.8 1.0 O A:HOH697 3.2 39.4 1.0 HD2 A:HIS204 3.3 32.8 1.0 OQ1 A:KCX143 3.4 23.4 1.0 CO A:CO401 3.4 23.7 1.0 CB A:HIS176 3.5 24.5 1.0 HE1 A:HIS21 3.6 29.8 1.0 HA A:HIS176 3.9 25.1 1.0 OD2 A:ASP264 4.1 22.2 1.0 ND1 A:HIS204 4.1 26.5 1.0 CE1 A:HIS21 4.1 24.9 1.0 NE2 A:HIS21 4.1 19.2 1.0 NE2 A:HIS176 4.2 31.8 1.0 NZ A:KCX143 4.2 24.3 1.0 CG A:HIS204 4.2 30.4 1.0 CD2 A:HIS176 4.2 34.1 1.0 CA A:HIS176 4.3 20.9 1.0 HB3 A:HIS176 4.3 29.4 1.0 OD1 A:ASP264 4.6 22.2 1.0 CE A:KCX143 4.7 29.5 1.0 CG A:ASP264 4.7 22.7 1.0 HD1 A:HIS204 4.9 31.8 1.0 HE2 A:HIS176 4.9 38.1 1.0

M.M.Meier, C.Rajendran, C.Malisi, N.G.Fox, C.Xu, S.Schlee, D.P.Barondeau, B.Hocker, R.Sterner, F.M.Raushel. Molecular Engineering of Organophosphate Hydrolysis Activity From A Weak Promiscuous Lactonase Template. J.Am.Chem.Soc. V. 135 11670 2013.
ISSN: ISSN 0002-7863
PubMed: 23837603
DOI: 10.1021/JA405911H