Iron in PDB 6egz: Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[4]Arene

The structure of Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[4]Arene, PDB code: 6egz was solved by V.V.S.Mummidivarapu, 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)	104.62 / 2.17
Space group	I 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	147.961, 147.961, 147.961, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 24.8

The structure of Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[4]Arene also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Iron atom in the Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[4]Arene (pdb code 6egz). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[4]Arene, PDB code: 6egz:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[4]Arene


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[4]Arene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:45.3 occ:1.00 FE A:HEC201 0.0 45.3 1.0 ND A:HEC201 1.9 45.0 1.0 NA A:HEC201 2.0 43.0 1.0 NE2 A:HIS18 2.0 44.8 1.0 NB A:HEC201 2.1 44.8 1.0 NC A:HEC201 2.1 44.4 1.0 SD A:MET80 2.3 46.7 1.0 C1D A:HEC201 2.9 45.5 1.0 CE1 A:HIS18 2.9 44.3 1.0 C4D A:HEC201 2.9 43.6 1.0 C4A A:HEC201 3.0 43.3 1.0 C1A A:HEC201 3.0 43.8 1.0 CD2 A:HIS18 3.0 44.2 1.0 C4B A:HEC201 3.0 45.0 1.0 C1B A:HEC201 3.0 43.9 1.0 C4C A:HEC201 3.1 46.5 1.0 C1C A:HEC201 3.1 46.4 1.0 CE A:MET80 3.4 45.9 1.0 CG A:MET80 3.4 46.7 1.0 CHD A:HEC201 3.4 45.8 1.0 CHB A:HEC201 3.4 43.0 1.0 CHA A:HEC201 3.4 43.6 1.0 CHC A:HEC201 3.4 46.1 1.0 ND1 A:HIS18 4.0 44.8 1.0 CG A:HIS18 4.1 44.6 1.0 C2D A:HEC201 4.2 45.8 1.0 C3A A:HEC201 4.2 41.5 1.0 C3D A:HEC201 4.2 44.4 1.0 C2A A:HEC201 4.2 41.5 1.0 CB A:MET80 4.2 46.0 1.0 C2B A:HEC201 4.3 44.0 1.0 C3B A:HEC201 4.3 45.2 1.0 C2C A:HEC201 4.3 48.3 1.0 C3C A:HEC201 4.3 47.4 1.0 OH A:TYR67 4.9 47.4 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[4]Arene


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[4]Arene within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:52.0 occ:1.00 FE B:HEC201 0.0 52.0 1.0 ND B:HEC201 1.9 51.9 1.0 NA B:HEC201 2.0 50.1 1.0 NE2 B:HIS18 2.0 54.5 1.0 NB B:HEC201 2.1 50.4 1.0 NC B:HEC201 2.1 52.1 1.0 SD B:MET80 2.3 50.5 1.0 C1D B:HEC201 2.9 52.4 1.0 CE1 B:HIS18 2.9 54.7 1.0 C4D B:HEC201 2.9 50.5 1.0 C1A B:HEC201 3.0 49.1 1.0 C4A B:HEC201 3.0 49.9 1.0 CD2 B:HIS18 3.0 55.3 1.0 C1B B:HEC201 3.0 52.1 1.0 C4B B:HEC201 3.0 52.8 1.0 C4C B:HEC201 3.1 52.6 1.0 C1C B:HEC201 3.1 52.9 1.0 CE B:MET80 3.3 52.4 1.0 CHD B:HEC201 3.4 53.2 1.0 CHA B:HEC201 3.4 50.1 1.0 CHB B:HEC201 3.4 50.6 1.0 CG B:MET80 3.4 51.0 1.0 CHC B:HEC201 3.5 52.7 1.0 ND1 B:HIS18 4.0 56.5 1.0 CG B:HIS18 4.1 57.8 1.0 C2D B:HEC201 4.2 52.1 1.0 C3A B:HEC201 4.2 50.0 1.0 C3D B:HEC201 4.2 52.1 1.0 C2A B:HEC201 4.2 49.0 1.0 C2B B:HEC201 4.3 53.2 1.0 CB B:MET80 4.3 51.2 1.0 C3C B:HEC201 4.3 54.3 1.0 C3B B:HEC201 4.3 53.4 1.0 C2C B:HEC201 4.3 54.1 1.0 OH B:TYR67 4.8 50.8 1.0

V.V.S.Mummidivarapu, M.L.Rennie, A.M.Doolan, P.B.Crowley. Noncovalent Pegylation Via Sulfonatocalix[4]Arene-A Crystallographic Proof. Bioconjug.Chem. V. 29 3999 2018.
ISSN: ISSN 1043-1802
PubMed: 30445810
DOI: 10.1021/ACS.BIOCONJCHEM.8B00769