Iridium in PDB 6esu: Artificial Imine Reductase Mutant S112A-N118P-K121A-S122M

The structure of Artificial Imine Reductase Mutant S112A-N118P-K121A-S122M, PDB code: 6esu was solved by M.Hestericova, T.Heinisch, L.Alonso-Cotchico, J.-D.Marechal, P.Vidossich, T.R.Ward, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.98 / 1.78
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.801, 57.801, 178.273, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 21.1

The binding sites of Iridium atom in the Artificial Imine Reductase Mutant S112A-N118P-K121A-S122M (pdb code 6esu). This binding sites where shown within 5.0 Angstroms radius around Iridium atom.
In total 4 binding sites of Iridium where determined in the Artificial Imine Reductase Mutant S112A-N118P-K121A-S122M, PDB code: 6esu:
Jump to Iridium binding site number: 1; 2; 3; 4;

Iridium binding site 1 out of 4 in the Artificial Imine Reductase Mutant S112A-N118P-K121A-S122M


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 1 of Artificial Imine Reductase Mutant S112A-N118P-K121A-S122M within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir401 b:63.6 occ:0.38 NE2 A:HIS127 2.6 58.8 1.0 CD2 A:HIS127 3.2 58.5 1.0 CE1 A:HIS127 3.7 58.9 1.0 IR A:IR402 3.9 80.4 0.7 O A:HOH515 3.9 53.9 1.0 CG A:HIS127 4.4 44.3 1.0 ND1 A:HIS127 4.7 60.6 1.0

Iridium binding site 2 out of 4 in the Artificial Imine Reductase Mutant S112A-N118P-K121A-S122M


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 2 of Artificial Imine Reductase Mutant S112A-N118P-K121A-S122M within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir402 b:80.4 occ:0.70 CE1 A:HIS127 2.7 58.9 1.0 NE2 A:HIS127 2.9 58.8 1.0 O A:HOH527 3.7 48.4 1.0 ND1 A:HIS127 3.8 60.6 1.0 IR A:IR401 3.9 63.6 0.4 CD2 A:HIS127 4.1 58.5 1.0 CG A:HIS127 4.6 44.3 1.0

Iridium binding site 3 out of 4 in the Artificial Imine Reductase Mutant S112A-N118P-K121A-S122M


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 3 of Artificial Imine Reductase Mutant S112A-N118P-K121A-S122M within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir403 b:0.3 occ:0.64 CE1 A:HIS87 2.6 65.2 1.0 NE2 A:HIS87 3.1 65.7 1.0 ND1 A:HIS87 3.5 64.4 1.0 CD2 A:HIS87 4.2 62.5 1.0 CG A:HIS87 4.4 65.1 1.0

Iridium binding site 4 out of 4 in the Artificial Imine Reductase Mutant S112A-N118P-K121A-S122M


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 4 of Artificial Imine Reductase Mutant S112A-N118P-K121A-S122M within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir404 b:61.2 occ:0.20 O A:ALA119 2.5 60.3 1.0 SD A:MET122 2.7 50.6 0.2 SD A:MET122 2.9 58.8 0.8 CB A:ALA119 3.2 73.2 1.0 C A:ALA119 3.2 64.2 1.0 CG A:MET122 3.2 50.7 0.8 CA A:ALA119 3.5 68.3 1.0 CE A:MET122 3.5 59.8 0.8 CB A:MET122 3.8 46.0 0.8 CB A:MET122 3.9 44.0 0.2 CG A:MET122 3.9 45.5 0.2 CE A:MET122 4.2 49.4 0.2 N A:TRP120 4.3 53.8 1.0 CA A:TRP120 5.0 56.4 1.0

M.Hestericova, T.Heinisch, L.Alonso-Cotchico, J.D.Marechal, P.Vidossich, T.R.Ward. Directed Evolution of An Artificial Imine Reductase. Angew. Chem. Int. Ed. Engl. V. 57 1863 2018.
ISSN: ESSN 1521-3773
PubMed: 29265726
DOI: 10.1002/ANIE.201711016