Iron in PDB 5t8w: Cytochrome C - Calixarene Free

The structure of Cytochrome C - Calixarene Free, PDB code: 5t8w was solved by A.M.Doolan, M.L.Rennie, P.B.Crowley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.08 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.854, 55.436, 96.564, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 20.9

The structure of Cytochrome C - Calixarene Free also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Cytochrome C - Calixarene Free (pdb code 5t8w). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Cytochrome C - Calixarene Free, PDB code: 5t8w:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Cytochrome C - Calixarene Free


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome C - Calixarene Free within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:11.3 occ:1.00 FE A:HEC201 0.0 11.3 1.0 NE2 A:HIS18 2.0 11.5 1.0 NC A:HEC201 2.0 10.3 1.0 NB A:HEC201 2.0 10.3 1.0 ND A:HEC201 2.0 11.7 1.0 NA A:HEC201 2.0 9.1 1.0 SD A:MET80 2.3 11.2 1.0 CE1 A:HIS18 2.9 9.4 1.0 C1B A:HEC201 3.0 10.0 1.0 C1C A:HEC201 3.0 12.6 1.0 CD2 A:HIS18 3.0 11.2 1.0 C4A A:HEC201 3.0 11.4 1.0 C4C A:HEC201 3.0 11.1 1.0 C1D A:HEC201 3.0 11.0 1.0 C4D A:HEC201 3.0 10.7 1.0 C1A A:HEC201 3.1 10.8 1.0 C4B A:HEC201 3.1 12.0 1.0 CE A:MET80 3.4 13.2 1.0 CHB A:HEC201 3.4 9.9 1.0 CG A:MET80 3.4 12.9 1.0 CHC A:HEC201 3.4 11.1 1.0 CHA A:HEC201 3.4 10.8 1.0 CHD A:HEC201 3.4 10.4 1.0 ND1 A:HIS18 4.1 9.3 1.0 CG A:HIS18 4.1 9.9 1.0 CB A:MET80 4.2 10.8 1.0 C2C A:HEC201 4.2 12.4 1.0 C2B A:HEC201 4.2 11.2 1.0 C3A A:HEC201 4.3 12.9 1.0 C3C A:HEC201 4.3 13.5 1.0 C3B A:HEC201 4.3 11.9 1.0 C2A A:HEC201 4.3 11.0 1.0 C3D A:HEC201 4.3 10.0 1.0 C2D A:HEC201 4.3 10.9 1.0 OH A:TYR67 4.8 14.3 1.0

Iron binding site 2 out of 2 in the Cytochrome C - Calixarene Free


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cytochrome C - Calixarene Free within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:13.0 occ:1.00 FE B:HEC201 0.0 13.0 1.0 NA B:HEC201 2.0 12.6 1.0 NE2 B:HIS18 2.0 12.8 1.0 NC B:HEC201 2.0 14.4 1.0 ND B:HEC201 2.0 13.4 1.0 NB B:HEC201 2.1 9.9 1.0 SD B:MET80 2.3 14.0 1.0 CE1 B:HIS18 3.0 13.7 1.0 CD2 B:HIS18 3.0 11.9 1.0 C1A B:HEC201 3.0 14.9 1.0 C4A B:HEC201 3.0 11.0 1.0 C4C B:HEC201 3.0 14.1 1.0 C4D B:HEC201 3.1 14.5 1.0 C1B B:HEC201 3.1 14.1 1.0 C1D B:HEC201 3.1 15.9 1.0 C1C B:HEC201 3.1 15.8 1.0 C4B B:HEC201 3.1 14.9 1.0 CE B:MET80 3.3 16.5 1.0 CHA B:HEC201 3.4 12.4 1.0 CHB B:HEC201 3.4 13.1 1.0 CHD B:HEC201 3.4 14.9 1.0 CG B:MET80 3.4 18.4 1.0 CHC B:HEC201 3.4 14.5 1.0 ND1 B:HIS18 4.1 12.8 1.0 CG B:HIS18 4.1 14.2 1.0 C2A B:HEC201 4.2 13.0 1.0 C3A B:HEC201 4.2 13.9 1.0 CB B:MET80 4.3 16.7 1.0 C2B B:HEC201 4.3 14.1 1.0 C2C B:HEC201 4.3 13.9 1.0 C3C B:HEC201 4.3 15.5 1.0 C3B B:HEC201 4.3 14.8 1.0 C2D B:HEC201 4.3 15.4 1.0 C3D B:HEC201 4.3 13.6 1.0 OH B:TYR67 4.8 19.4 1.0

A.M.Doolan, M.L.Rennie, P.B.Crowley. Protein Recognition By Functionalized Sulfonatocalix[4]Arenes. Chemistry V. 24 984 2018.
ISSN: ISSN 1521-3765
PubMed: 29125201
DOI: 10.1002/CHEM.201704931