Iridium in PDB 3pk2: Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines

The structure of Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines, PDB code: 3pk2 was solved by T.Schirmer, T.Heinisch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.90
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.616, 57.616, 184.031, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 20.4

The structure of Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iridium atom in the Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines (pdb code 3pk2). This binding sites where shown within 5.0 Angstroms radius around Iridium atom.
In total 5 binding sites of Iridium where determined in the Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines, PDB code: 3pk2:
Jump to Iridium binding site number: 1; 2; 3; 4; 5;

Iridium binding site 1 out of 5 in the Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 1 of Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir400 b:32.1 occ:0.50 IR1 A:4IR400 0.0 32.1 0.5 C19 A:4IR400 2.1 32.1 0.5 C18 A:4IR400 2.1 32.1 0.5 C20 A:4IR400 2.1 32.1 0.5 C21 A:4IR400 2.1 32.3 0.5 C17 A:4IR400 2.1 32.3 0.5 N4 A:4IR400 2.2 31.7 1.0 N5 A:4IR400 2.2 31.6 0.5 CL1 A:4IR400 2.2 32.8 0.5 O3 A:4IR400 2.8 33.1 1.0 S2 A:4IR400 2.9 33.8 1.0 C27 A:4IR400 3.1 32.1 0.5 C28 A:4IR400 3.1 31.6 0.5 C25 A:4IR400 3.2 32.8 0.5 C24 A:4IR400 3.2 32.1 0.5 C23 A:4IR400 3.2 32.0 0.5 C26 A:4IR400 3.2 32.8 0.5 C22 A:4IR400 3.2 32.5 0.5 O4 A:4IR400 3.6 31.7 1.0 C16 A:4IR400 4.3 28.0 1.0 O A:LYS121 4.6 13.7 1.0 C15 A:4IR400 4.8 26.4 1.0

Iridium binding site 2 out of 5 in the Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 2 of Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir500 b:29.7 occ:0.70 O A:HOH504 2.0 29.1 0.7 O A:HOH502 2.1 29.9 0.7 O A:HOH503 2.1 28.8 0.7 O A:HOH501 2.1 28.8 0.7 O A:HOH505 2.1 28.0 0.7 NE2 A:HIS87 2.2 12.7 1.0 CD2 A:HIS87 3.1 13.9 1.0 CE1 A:HIS87 3.3 15.2 1.0 CG A:HIS87 4.3 13.3 1.0 ND1 A:HIS87 4.3 10.8 1.0

Iridium binding site 3 out of 5 in the Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 3 of Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir601 b:51.4 occ:0.50 IR A:IR3601 0.0 51.4 0.5 IR A:IR3601 2.2 41.7 0.2 NE2 A:HIS127 2.6 22.2 1.0 IR A:IR3601 3.0 36.8 0.3 CE1 A:HIS127 3.4 21.5 1.0 CD2 A:HIS127 3.4 20.0 1.0 O A:HOH567 4.0 36.4 1.0 O A:HOH526 4.3 17.2 1.0 ND1 A:HIS127 4.4 20.8 1.0 CG A:HIS127 4.5 16.0 1.0 O A:HIS127 4.9 12.5 1.0

Iridium binding site 4 out of 5 in the Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 4 of Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir601 b:36.8 occ:0.30 IR A:IR3601 0.0 36.8 0.3 NE2 A:HIS127 2.9 22.2 1.0 IR A:IR3601 3.0 51.4 0.5 CD2 A:HIS127 3.2 20.0 1.0 CE1 A:HIS127 4.2 21.5 1.0 O A:HOH567 4.4 36.4 1.0 CG A:HIS127 4.5 16.0 1.0 IR A:IR3601 4.9 41.7 0.2 ND1 A:HIS127 5.0 20.8 1.0

Iridium binding site 5 out of 5 in the Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 5 of Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir601 b:41.7 occ:0.20 IR A:IR3601 0.0 41.7 0.2 IR A:IR3601 2.2 51.4 0.5 CE1 A:HIS127 2.8 21.5 1.0 NE2 A:HIS127 3.0 22.2 1.0 O A:HOH526 3.3 17.2 1.0 O A:HOH567 3.7 36.4 1.0 ND1 A:HIS127 3.8 20.8 1.0 CD2 A:HIS127 4.1 20.0 1.0 CG A:HIS127 4.5 16.0 1.0 IR A:IR3601 4.9 36.8 0.3

M.Durrenberger, T.Heinisch, Y.M.Wilson, T.Rossel, E.Nogueira, L.Knorr, A.Mutschler, K.Kersten, M.J.Zimbron, J.Pierron, T.Schirmer, T.R.Ward. Artificial Transfer Hydrogenases For the Enantioselective Reduction of Cyclic Imines. Angew.Chem.Int.Ed.Engl. V. 50 3026 2011.
ISSN: ISSN 1433-7851
PubMed: 21404391
DOI: 10.1002/ANIE.201007820