Iridium in PDB 7emm: Crystal Structure of Ircp* Immobilized Apo-R52H-Rhlfr

The structure of Crystal Structure of Ircp* Immobilized Apo-R52H-Rhlfr, PDB code: 7emm was solved by M.Taher, B.Maity, T.Nakane, S.Abe, T.Ueno, S.Mazumdar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.77 / 1.25
Space group	F 4 3 2
Cell size a, b, c (Å), α, β, γ (°)	182.064, 182.064, 182.064, 90, 90, 90
R / Rfree (%)	17.5 / 18.6

The structure of Crystal Structure of Ircp* Immobilized Apo-R52H-Rhlfr also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Cadmium	(Cd)	6 atoms

The binding sites of Iridium atom in the Crystal Structure of Ircp* Immobilized Apo-R52H-Rhlfr (pdb code 7emm). 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* Immobilized Apo-R52H-Rhlfr, PDB code: 7emm:
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* Immobilized Apo-R52H-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* Immobilized Apo-R52H-Rhlfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir210 b:26.8 occ:0.15 O A:HOH435 1.8 39.9 1.0 NE2 A:HIS114 2.7 14.1 1.0 CE1 A:HIS114 3.1 9.9 1.0 OE2 A:GLU130 3.2 20.0 1.0 O A:HOH495 3.4 28.1 1.0 CB A:CYS126 3.6 12.1 1.0 O A:HOH316 3.9 31.8 1.0 OG A:SER118 3.9 17.0 0.5 SG A:CYS126 3.9 13.6 1.0 CD2 A:HIS114 3.9 11.4 1.0 CD A:CD208 4.0 17.8 0.2 ND1 A:HIS114 4.4 14.1 1.0 CD A:GLU130 4.4 23.1 1.0 CG A:HIS114 4.8 11.3 1.0 CB A:SER118 4.9 14.9 0.5 OG A:SER118 4.9 15.9 0.5 CA A:CYS126 4.9 10.6 1.0

Iridium binding site 2 out of 6 in the Crystal Structure of Ircp* Immobilized Apo-R52H-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* Immobilized Apo-R52H-Rhlfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir211 b:28.7 occ:0.15 NE2 A:HIS173 3.8 44.4 1.0 CD2 A:HIS173 4.1 39.2 1.0

Iridium binding site 3 out of 6 in the Crystal Structure of Ircp* Immobilized Apo-R52H-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* Immobilized Apo-R52H-Rhlfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir212 b:19.4 occ:0.10 IR A:IR213 1.9 37.0 0.2 SG A:CYS48 2.2 12.3 0.8 IR A:IR215 2.3 17.7 0.3 O A:HOH491 2.4 31.2 1.0 SG A:CYS48 3.4 16.4 0.2 CB A:HIS52 3.6 15.0 1.0 O A:CYS48 3.7 11.0 1.0 CB A:CYS48 3.8 11.6 0.2 CB A:CYS48 3.8 10.4 0.8 CG A:HIS52 3.9 21.4 1.0 C A:CYS48 3.9 9.6 1.0 ND1 A:HIS49 4.1 16.2 0.3 CD2 A:HIS52 4.3 26.0 1.0 CA A:CYS48 4.3 9.8 0.8 CA A:CYS48 4.4 10.7 0.2 N A:HIS49 4.4 9.9 1.0 O A:HOH453 4.4 18.1 1.0 ND1 A:HIS52 4.6 24.1 1.0 CA A:HIS49 4.6 10.3 0.3 O A:GLY34 4.6 10.0 1.0 CA A:HIS49 4.7 10.4 0.7 CE1 A:HIS49 4.7 15.5 0.3 C A:GLY34 4.8 8.9 1.0 CA A:HIS52 4.9 11.7 1.0 CA A:GLY34 5.0 8.8 1.0

Iridium binding site 4 out of 6 in the Crystal Structure of Ircp* Immobilized Apo-R52H-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* Immobilized Apo-R52H-Rhlfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir213 b:37.0 occ:0.20 IR A:IR212 1.9 19.4 0.1 O A:HOH491 2.9 31.2 1.0 CG A:HIS52 3.3 21.4 1.0 IR A:IR215 3.5 17.7 0.3 CD2 A:HIS52 3.5 26.0 1.0 ND1 A:HIS52 3.7 24.1 1.0 CB A:HIS52 3.7 15.0 1.0 NE2 A:HIS52 3.9 26.6 1.0 CE1 A:HIS52 4.0 26.2 1.0 SG A:CYS48 4.1 12.3 0.8 O A:HOH453 4.7 18.1 1.0 CZ A:PHE35 4.8 12.4 1.0 ND1 A:HIS49 4.9 16.2 0.3

Iridium binding site 5 out of 6 in the Crystal Structure of Ircp* Immobilized Apo-R52H-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* Immobilized Apo-R52H-Rhlfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir214 b:39.8 occ:0.20 NE2 A:HIS49 2.4 21.9 0.7 CE1 A:HIS49 3.2 24.6 0.7 CD2 A:HIS49 3.4 21.3 0.7 CB A:LYS172 4.3 37.4 1.0 ND1 A:HIS49 4.3 24.8 0.7 CG A:HIS49 4.4 17.7 0.7

Iridium binding site 6 out of 6 in the Crystal Structure of Ircp* Immobilized Apo-R52H-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* Immobilized Apo-R52H-Rhlfr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ir215 b:17.7 occ:0.30 SG A:CYS48 2.1 12.3 0.8 SG A:CYS48 2.3 16.4 0.2 IR A:IR212 2.3 19.4 0.1 O A:HOH335 3.3 29.5 1.0 ND1 A:HIS49 3.4 16.2 0.3 CB A:CYS48 3.4 10.4 0.8 CE1 A:HIS49 3.4 15.5 0.3 IR A:IR213 3.5 37.0 0.2 CB A:CYS48 3.5 11.6 0.2 O A:HOH491 4.2 31.2 1.0 OD1 A:ASP38 4.3 15.7 1.0 CB A:ASP38 4.5 10.8 1.0 C A:CYS48 4.6 9.6 1.0 CA A:CYS48 4.6 9.8 0.8 CG A:ASP38 4.6 13.4 1.0 CA A:CYS48 4.6 10.7 0.2 N A:HIS49 4.6 9.9 1.0 CG A:HIS49 4.7 13.4 0.3 NE2 A:HIS49 4.7 15.7 0.3 O A:CYS48 4.9 11.0 1.0 O A:GLU45 5.0 10.5 1.0

M.Taher, B.Maity, T.Nakane, S.Abe, T.Ueno, S.Mazumdar. Controlled Uptake of An Iridium Complex Inside Engineered Apo-Ferritin Nanocages: Study of Structure and Catalysis. Angew.Chem.Int.Ed.Engl. V. 61 16623 2022.
ISSN: ESSN 1521-3773
PubMed: 35005820
DOI: 10.1002/ANIE.202116623