Iron in PDB 6ot8: Bimetallic Hexameric Cage Design 4 (BMC4) From Cytochrome CB562

The structure of Bimetallic Hexameric Cage Design 4 (BMC4) From Cytochrome CB562, PDB code: 6ot8 was solved by E.Golub, J.Esselborn, J.B.Bailey, F.A.Tezcan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.47 / 1.50
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	87.000, 87.000, 63.300, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 21.8

The structure of Bimetallic Hexameric Cage Design 4 (BMC4) From Cytochrome CB562 also contains other interesting chemical elements:

Zinc

(Zn)

3 atoms

The binding sites of Iron atom in the Bimetallic Hexameric Cage Design 4 (BMC4) From Cytochrome CB562 (pdb code 6ot8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Bimetallic Hexameric Cage Design 4 (BMC4) From Cytochrome CB562, PDB code: 6ot8:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Bimetallic Hexameric Cage Design 4 (BMC4) From Cytochrome CB562


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Bimetallic Hexameric Cage Design 4 (BMC4) From Cytochrome CB562 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:28.2 occ:1.00 FE A:HEC201 0.0 28.2 1.0 NA A:HEC201 1.9 27.0 1.0 ND A:HEC201 2.0 28.9 1.0 NB A:HEC201 2.0 26.8 1.0 NE2 A:HIS102 2.0 25.7 1.0 NC A:HEC201 2.1 26.4 1.0 SD A:MET7 2.4 29.3 1.0 C4A A:HEC201 3.0 24.3 1.0 C1B A:HEC201 3.0 24.3 1.0 C1A A:HEC201 3.0 28.7 1.0 C4B A:HEC201 3.0 23.5 1.0 C4D A:HEC201 3.0 27.1 1.0 C1D A:HEC201 3.0 26.5 1.0 CE1 A:HIS102 3.0 24.9 1.0 CD2 A:HIS102 3.0 24.9 1.0 C1C A:HEC201 3.1 24.2 1.0 HG3 A:MET7 3.1 33.3 1.0 C4C A:HEC201 3.1 25.1 1.0 HD2 A:HIS102 3.2 29.9 1.0 HE1 A:HIS102 3.2 29.9 1.0 HE3 A:MET7 3.2 41.0 1.0 CE A:MET7 3.3 34.1 1.0 CHB A:HEC201 3.3 25.6 1.0 CG A:MET7 3.4 27.7 1.0 HE1 A:MET7 3.4 41.0 1.0 CHA A:HEC201 3.4 34.3 1.0 CHC A:HEC201 3.4 24.7 1.0 CHD A:HEC201 3.4 28.3 1.0 HB3 A:MET7 3.8 31.1 1.0 HG2 A:MET7 4.1 33.3 1.0 ND1 A:HIS102 4.1 26.6 1.0 HE2 A:MET7 4.2 41.0 1.0 CG A:HIS102 4.2 29.8 1.0 CB A:MET7 4.2 25.9 1.0 C2B A:HEC201 4.2 24.4 1.0 C2D A:HEC201 4.2 30.0 1.0 C3A A:HEC201 4.2 26.8 1.0 C2A A:HEC201 4.2 29.5 1.0 C3D A:HEC201 4.2 30.0 1.0 C3B A:HEC201 4.3 25.5 1.0 HD3 A:ARG106 4.3 46.5 1.0 C2C A:HEC201 4.3 24.4 1.0 HHB A:HEC201 4.3 30.8 1.0 C3C A:HEC201 4.3 29.2 1.0 HHA A:HEC201 4.4 41.2 1.0 HHC A:HEC201 4.4 29.7 1.0 HHD A:HEC201 4.4 34.0 1.0 HH21 A:ARG106 4.5 45.9 1.0 HA A:MET7 4.5 33.8 1.0 HB3 A:CYS98 4.8 31.9 1.0 HD12 A:LEU10 4.8 36.6 1.0 HD1 A:HIS102 4.9 31.9 1.0 HB2 A:MET7 4.9 31.1 1.0 CA A:MET7 5.0 28.1 1.0

Iron binding site 2 out of 3 in the Bimetallic Hexameric Cage Design 4 (BMC4) From Cytochrome CB562


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Bimetallic Hexameric Cage Design 4 (BMC4) From Cytochrome CB562 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe205 b:64.9 occ:0.29 FE A:FE205 0.0 64.9 0.3 O A:HAE206 2.0 85.9 0.9 O2 A:HAE206 2.0 49.2 0.9 C2 A:HAE206 2.7 38.4 0.9 N A:HAE206 2.7 38.4 0.9 HN A:HAE206 3.5 46.1 0.9 O A:HOH305 3.8 50.2 1.0 O2 A:HAE206 4.0 44.8 0.1 HZ1 A:LYS27 4.1 60.7 1.0 C1 A:HAE206 4.2 36.2 0.9 O A:HOH358 4.4 57.9 1.0 H11 A:HAE206 4.5 43.5 0.9 H12 A:HAE206 4.7 43.5 0.9 HZ3 A:LYS27 4.9 60.7 1.0 NZ A:LYS27 4.9 50.6 1.0 H12 A:HAE206 4.9 50.1 0.1 FE A:FE205 4.9 33.1 0.0 C2 A:HAE206 5.0 35.0 0.1

Iron binding site 3 out of 3 in the Bimetallic Hexameric Cage Design 4 (BMC4) From Cytochrome CB562


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Bimetallic Hexameric Cage Design 4 (BMC4) From Cytochrome CB562 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe205 b:33.1 occ:0.04 FE A:FE205 0.0 33.1 0.0 O A:HOH413 0.3 59.4 0.3 O A:HAE206 1.9 21.1 0.1 O2 A:HAE206 2.0 44.8 0.1 N A:HAE206 2.6 20.6 0.1 C2 A:HAE206 2.6 35.0 0.1 HN A:HAE206 3.4 24.7 0.1 C1 A:HAE206 4.1 41.7 0.1 O2 A:HAE206 4.2 49.2 0.9 H12 A:HAE206 4.4 50.1 0.1 H11 A:HAE206 4.6 50.1 0.1 O A:HOH358 4.8 57.9 1.0 FE A:FE205 4.9 64.9 0.3 SG A:CYS82 4.9 38.2 1.0 C2 A:HAE206 5.0 38.4 0.9

E.Golub, R.H.Subramanian, J.Esselborn, R.G.Alberstein, J.B.Bailey, J.A.Chiong, X.Yan, T.Booth, T.S.Baker, F.A.Tezcan. Constructing Protein Polyhedra Via Orthogonal Chemical Interactions Nature 2020.
ISSN: ESSN 1476-4687
DOI: 10.1038/S41586-019-1928-2