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

The structure of Crystal Structure of Cytochrome C in Complex with Mono-Pegylated Sulfonatocalix[4]Arene, PDB code: 6egy 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)	105.57 / 2.70
Space group	I 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	149.300, 149.300, 149.300, 90.00, 90.00, 90.00
R / Rfree (%)	22.6 / 27.3

The binding sites of Iron atom in the Crystal Structure of Cytochrome C in Complex with Mono-Pegylated Sulfonatocalix[4]Arene (pdb code 6egy). 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 Mono-Pegylated Sulfonatocalix[4]Arene, PDB code: 6egy:
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 Mono-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 Mono-Pegylated Sulfonatocalix[4]Arene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:29.7 occ:1.00 FE A:HEC201 0.0 29.7 1.0 ND A:HEC201 1.9 30.1 1.0 NA A:HEC201 2.0 27.7 1.0 NE2 A:HIS18 2.0 30.9 1.0 NC A:HEC201 2.1 31.6 1.0 NB A:HEC201 2.1 29.3 1.0 SD A:MET80 2.4 30.4 1.0 C1D A:HEC201 2.9 31.5 1.0 C4D A:HEC201 2.9 29.4 1.0 CE1 A:HIS18 2.9 30.5 1.0 C4A A:HEC201 3.0 27.1 1.0 C1A A:HEC201 3.0 27.4 1.0 CD2 A:HIS18 3.0 31.8 1.0 C4C A:HEC201 3.0 32.9 1.0 C1B A:HEC201 3.0 28.5 1.0 C4B A:HEC201 3.1 30.2 1.0 C1C A:HEC201 3.1 32.4 1.0 CE A:MET80 3.3 30.4 1.0 CHD A:HEC201 3.3 32.9 1.0 CHA A:HEC201 3.4 28.1 1.0 CHB A:HEC201 3.4 27.5 1.0 CG A:MET80 3.4 31.7 1.0 CHC A:HEC201 3.5 31.7 1.0 ND1 A:HIS18 4.1 31.0 1.0 CG A:HIS18 4.1 31.9 1.0 C2D A:HEC201 4.2 31.6 1.0 C3A A:HEC201 4.2 26.4 1.0 C3D A:HEC201 4.2 30.3 1.0 C2A A:HEC201 4.2 26.5 1.0 C3C A:HEC201 4.3 34.9 1.0 C2B A:HEC201 4.3 28.9 1.0 C2C A:HEC201 4.3 34.2 1.0 C3B A:HEC201 4.3 30.0 1.0 CB A:MET80 4.4 31.9 1.0 OH A:TYR67 4.8 30.1 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Cytochrome C in Complex with Mono-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 Mono-Pegylated Sulfonatocalix[4]Arene within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe202 b:48.1 occ:1.00 FE B:HEC202 0.0 48.1 1.0 ND B:HEC202 1.9 47.8 1.0 NE2 B:HIS18 2.0 54.9 1.0 NA B:HEC202 2.0 47.3 1.0 NB B:HEC202 2.1 47.6 1.0 NC B:HEC202 2.1 49.3 1.0 SD B:MET80 2.3 43.4 1.0 CE1 B:HIS18 2.9 56.3 1.0 C1D B:HEC202 2.9 49.2 1.0 C4D B:HEC202 2.9 47.2 1.0 C1A B:HEC202 3.0 46.8 1.0 CD2 B:HIS18 3.0 57.2 1.0 C4A B:HEC202 3.0 47.5 1.0 C4B B:HEC202 3.1 48.3 1.0 C1B B:HEC202 3.1 48.1 1.0 C4C B:HEC202 3.1 50.4 1.0 C1C B:HEC202 3.1 49.3 1.0 CE B:MET80 3.2 43.2 1.0 CHA B:HEC202 3.4 46.6 1.0 CHD B:HEC202 3.4 50.6 1.0 CHB B:HEC202 3.4 48.3 1.0 CHC B:HEC202 3.5 48.9 1.0 CG B:MET80 3.6 44.3 1.0 ND1 B:HIS18 4.0 59.0 1.0 CG B:HIS18 4.1 60.1 1.0 C2D B:HEC202 4.2 49.5 1.0 C3D B:HEC202 4.2 48.2 1.0 C3A B:HEC202 4.2 47.2 1.0 C2A B:HEC202 4.2 47.1 1.0 C2B B:HEC202 4.3 48.5 1.0 C3C B:HEC202 4.3 51.8 1.0 C2C B:HEC202 4.3 50.5 1.0 C3B B:HEC202 4.3 48.9 1.0 CB B:MET80 4.4 44.9 1.0 OH B:TYR67 4.7 44.0 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