Iridium in PDB 5hqo: Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr

The structure of Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr, PDB code: 5hqo was solved by B.Maity, K.Fukumori, S.Abe, T.Ueno, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.93 / 1.81
Space group	F 4 3 2
Cell size a, b, c (Å), α, β, γ (°)	180.877, 180.877, 180.877, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 22.1

The structure of Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr also contains other interesting chemical elements:

Cadmium	(Cd)	1 atom
Palladium	(Pd)	3 atoms

The binding sites of Iridium atom in the Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr (pdb code 5hqo). This binding sites where shown within 5.0 Angstroms radius around Iridium atom.
In total 6 binding sites of Iridium where determined in the Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr, PDB code: 5hqo:
Jump to Iridium binding site number: 1; 2; 3; 4; 5; 6;

Iridium binding site 1 out of 6 in the Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 1 of Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir204 b:43.7 occ:0.35 SG A:CYS126 2.6 62.8 1.0 NE2 A:HIS114 2.7 48.6 1.0 CD2 A:HIS114 3.0 50.6 1.0 CB A:CYS126 3.6 52.9 1.0 PD A:PD201 3.6 40.0 0.2 CE1 A:HIS114 3.9 49.1 1.0 CG A:HIS114 4.2 52.8 1.0 O A:HIS114 4.5 43.4 1.0 CB A:SER118 4.6 60.3 1.0 ND1 A:HIS114 4.6 51.5 1.0 CA A:CYS126 4.8 48.9 1.0

Iridium binding site 2 out of 6 in the Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 2 of Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir205 b:45.8 occ:0.15 CD2 A:PHE128 2.6 43.5 1.0 CB A:PHE128 3.3 43.3 1.0 CG A:PHE128 3.4 45.4 1.0 CE2 A:PHE128 3.5 34.3 1.0 CA A:PHE128 3.9 46.0 1.0 CE1 A:HIS124 4.1 45.6 1.0 NE2 A:HIS124 4.1 46.9 1.0 OE1 A:GLN71 4.7 30.6 1.0 CD1 A:PHE128 4.7 45.3 1.0 CZ A:PHE128 4.8 40.4 1.0 N A:PHE128 4.9 47.8 1.0 CG A:MET68 4.9 24.1 1.0 C A:PHE128 5.0 48.3 1.0

Iridium binding site 3 out of 6 in the Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 3 of Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir206 b:26.1 occ:0.20 O A:LYS172 4.7 52.0 1.0

Iridium binding site 4 out of 6 in the Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 4 of Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir207 b:50.1 occ:0.30 IR A:IR209 1.8 47.4 0.2 IR A:IR208 2.4 65.8 0.2 NE2 A:HIS49 2.5 39.4 1.0 CE1 A:HIS49 3.1 41.1 1.0 CD2 A:HIS49 3.6 38.4 1.0 ND1 A:HIS49 4.2 38.9 1.0 CG A:HIS49 4.5 28.6 1.0

Iridium binding site 5 out of 6 in the Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 5 of Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir208 b:65.8 occ:0.20 IR A:IR207 2.4 50.1 0.3 CE1 A:HIS49 2.7 41.1 1.0 IR A:IR209 3.1 47.4 0.2 NE2 A:HIS49 3.2 39.4 1.0 ND1 A:HIS49 3.7 38.9 1.0 CD2 A:HIS49 4.4 38.4 1.0 CG A:HIS49 4.6 28.6 1.0

Iridium binding site 6 out of 6 in the Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr


Mono view


Stereo pair view

A full contact list of Iridium with other atoms in the Ir binding site number 6 of Crystal Structure of Ircp*/I-Pd(Allyl)-Apo-Rhlfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir209 b:47.4 occ:0.20 IR A:IR207 1.8 50.1 0.3 NE2 A:HIS49 2.3 39.4 1.0 CE1 A:HIS49 2.9 41.1 1.0 IR A:IR208 3.1 65.8 0.2 CD2 A:HIS49 3.6 38.4 1.0 ND1 A:HIS49 4.1 38.9 1.0 CG A:HIS49 4.5 28.6 1.0 CB A:GLU53 4.6 20.1 1.0 OE2 A:GLU53 4.9 43.1 1.0 CG A:GLU53 4.9 27.3 1.0

B.Maity, K.Fukumori, S.Abe, T.Ueno. Immobilization of Two Organometallic Complexes Into A Single Cage to Construct Protein-Based Microcompartments Chem.Commun.(Camb.) V. 52 5463 2016.
ISSN: ESSN 1364-548X
PubMed: 27021005
DOI: 10.1039/C6CC00679E