Iridium in PDB 6gmi: Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm.

The structure of Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm., PDB code: 6gmi was solved by J.G.Rebelein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.07 / 1.60
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.507, 57.507, 184.130, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 19.9

The structure of Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm. also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iridium atom in the Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm. (pdb code 6gmi). This binding sites where shown within 5.0 Angstroms radius around Iridium atom.
In total 5 binding sites of Iridium where determined in the Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm., PDB code: 6gmi:
Jump to Iridium binding site number: 1; 2; 3; 4; 5;

Iridium binding site 1 out of 5 in the Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm.


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 1 of Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir201 b:45.2 occ:0.80 IR1 A:4IR201 0.0 45.2 0.8 N5 A:4IR201 2.1 47.1 1.0 N4 A:4IR201 2.1 42.2 1.0 C19 A:4IR201 2.1 46.8 0.8 C18 A:4IR201 2.1 46.3 0.8 C20 A:4IR201 2.1 51.7 0.8 C17 A:4IR201 2.1 47.8 0.8 C21 A:4IR201 2.2 49.1 0.8 CL1 A:4IR201 2.4 57.0 0.5 C28 A:4IR201 3.0 50.6 1.0 C27 A:4IR201 3.1 46.2 1.0 S2 A:4IR201 3.2 49.0 1.0 O3 A:4IR201 3.3 40.9 1.0 C24 A:4IR201 3.3 47.6 0.8 C22 A:4IR201 3.3 52.7 0.8 C23 A:4IR201 3.3 46.7 0.8 C25 A:4IR201 3.3 51.2 0.8 C26 A:4IR201 3.3 55.4 0.8 O4 A:4IR201 3.8 47.4 1.0 C16 A:4IR201 4.6 36.5 1.0 O A:ALA144 4.7 31.0 1.0

Iridium binding site 2 out of 5 in the Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm.


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 2 of Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir202 b:43.5 occ:1.00 NE2 A:HIS87 2.2 24.9 1.0 CD2 A:HIS87 3.1 33.0 1.0 CE1 A:HIS87 3.1 31.2 1.0 CG A:HIS87 4.3 26.8 1.0 ND1 A:HIS87 4.3 26.0 1.0

Iridium binding site 3 out of 5 in the Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm.


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 3 of Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir203 b:43.6 occ:0.40 IR A:IR3205 1.9 67.4 0.3 NE2 A:HIS150 2.9 43.0 1.0 CE1 A:HIS150 3.0 42.5 1.0 CD2 A:HIS150 4.0 36.5 1.0 O A:HOH334 4.1 33.7 1.0 ND1 A:HIS150 4.2 37.9 1.0 IR A:IR3204 4.4 88.5 0.3 CG A:HIS150 4.7 31.5 1.0

Iridium binding site 4 out of 5 in the Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm.


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 4 of Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir204 b:88.5 occ:0.30 IR A:IR3205 3.0 67.4 0.3 CE1 A:HIS150 3.0 42.5 1.0 ND1 A:HIS150 3.6 37.9 1.0 O A:HOH319 3.8 45.1 1.0 NE2 A:HIS150 4.1 43.0 1.0 IR A:IR3203 4.4 43.6 0.4 CG A:HIS150 4.9 31.5 1.0

Iridium binding site 5 out of 5 in the Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm.


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 5 of Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in E. Coli'S Periplasm. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir205 b:67.4 occ:0.30 IR A:IR3203 1.9 43.6 0.4 CE1 A:HIS150 2.7 42.5 1.0 IR A:IR3204 3.0 88.5 0.3 NE2 A:HIS150 3.4 43.0 1.0 ND1 A:HIS150 3.7 37.9 1.0 CD2 A:HIS150 4.5 36.5 1.0 CG A:HIS150 4.7 31.5 1.0 O A:HOH334 4.8 33.7 1.0 O A:HIS150 4.8 25.5 1.0 O A:HOH319 4.9 45.1 1.0

J.Zhao, J.G.Rebelein, H.Mallin, C.Trindler, M.M.Pellizzoni, T.R.Ward. Genetic Engineering of An Artificial Metalloenzyme For Transfer Hydrogenation of A Self-Immolative Substrate in Escherichia Coli'S Periplasm. J. Am. Chem. Soc. V. 140 13171 2018.
ISSN: ESSN 1520-5126
PubMed: 30272972
DOI: 10.1021/JACS.8B07189