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

Protein crystallography data

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

Iridium Binding Sites:

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 6esu

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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 6esu

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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 6esu

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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 6esu

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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

Reference:

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
Page generated: Mon Aug 12 03:41:00 2024

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