Iron in PDB 5kpf: Crystal Structure of Cytochrome C - Phenyl-Trisulfonatocalix[4]Arene Complex

The structure of Crystal Structure of Cytochrome C - Phenyl-Trisulfonatocalix[4]Arene Complex, PDB code: 5kpf 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)	43.35 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	34.417, 61.085, 173.403, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 20.7

The binding sites of Iron atom in the Crystal Structure of Cytochrome C - Phenyl-Trisulfonatocalix[4]Arene Complex (pdb code 5kpf). 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 - Phenyl-Trisulfonatocalix[4]Arene Complex, PDB code: 5kpf:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Cytochrome C - Phenyl-Trisulfonatocalix[4]Arene Complex


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 - Phenyl-Trisulfonatocalix[4]Arene Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:12.7 occ:1.00 FE A:HEC201 0.0 12.7 1.0 NE2 A:HIS18 2.0 8.9 1.0 NB A:HEC201 2.0 11.4 1.0 NC A:HEC201 2.0 14.8 1.0 NA A:HEC201 2.0 14.3 1.0 ND A:HEC201 2.0 13.8 1.0 SD A:MET80 2.3 13.6 1.0 CE1 A:HIS18 2.9 11.7 1.0 CD2 A:HIS18 3.0 12.9 1.0 C1B A:HEC201 3.0 9.3 1.0 C4C A:HEC201 3.0 14.4 1.0 C1A A:HEC201 3.0 10.9 1.0 C4A A:HEC201 3.0 13.0 1.0 C1D A:HEC201 3.1 14.8 1.0 C4B A:HEC201 3.1 12.5 1.0 C1C A:HEC201 3.1 13.3 1.0 C4D A:HEC201 3.1 11.9 1.0 CE A:MET80 3.4 13.6 1.0 CHD A:HEC201 3.4 13.1 1.0 CHB A:HEC201 3.4 10.8 1.0 CG A:MET80 3.4 13.2 1.0 CHA A:HEC201 3.4 12.1 1.0 CHC A:HEC201 3.4 8.7 1.0 ND1 A:HIS18 4.1 12.3 1.0 CG A:HIS18 4.1 13.8 1.0 CB A:MET80 4.2 15.5 1.0 C2B A:HEC201 4.2 9.6 1.0 C2A A:HEC201 4.2 11.6 1.0 C3B A:HEC201 4.3 10.1 1.0 C3C A:HEC201 4.3 13.5 1.0 C3A A:HEC201 4.3 13.4 1.0 C2C A:HEC201 4.3 12.4 1.0 C2D A:HEC201 4.3 14.3 1.0 C3D A:HEC201 4.3 11.4 1.0 OH A:TYR67 4.8 17.9 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Cytochrome C - Phenyl-Trisulfonatocalix[4]Arene Complex


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 - Phenyl-Trisulfonatocalix[4]Arene Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:12.9 occ:1.00 FE B:HEC201 0.0 12.9 1.0 NE2 B:HIS18 2.0 13.2 1.0 ND B:HEC201 2.0 10.3 1.0 NA B:HEC201 2.0 13.5 1.0 NB B:HEC201 2.0 13.7 1.0 NC B:HEC201 2.0 13.4 1.0 SD B:MET80 2.4 14.1 1.0 CE1 B:HIS18 2.9 13.1 1.0 C1D B:HEC201 3.0 13.9 1.0 CD2 B:HIS18 3.0 14.3 1.0 C4D B:HEC201 3.0 14.7 1.0 C1B B:HEC201 3.0 15.9 1.0 C4C B:HEC201 3.0 12.5 1.0 C4A B:HEC201 3.0 13.2 1.0 C1A B:HEC201 3.0 13.4 1.0 C4B B:HEC201 3.1 17.0 1.0 C1C B:HEC201 3.1 11.9 1.0 CHD B:HEC201 3.4 14.8 1.0 CHB B:HEC201 3.4 13.5 1.0 CHA B:HEC201 3.4 12.9 1.0 CE B:MET80 3.4 15.5 1.0 CG B:MET80 3.4 12.4 1.0 CHC B:HEC201 3.4 15.9 1.0 ND1 B:HIS18 4.0 13.5 1.0 CG B:HIS18 4.1 13.4 1.0 CB B:MET80 4.2 13.5 1.0 C2D B:HEC201 4.2 12.1 1.0 C2B B:HEC201 4.2 10.0 1.0 C3D B:HEC201 4.3 11.2 1.0 C3A B:HEC201 4.3 16.6 1.0 C3B B:HEC201 4.3 11.7 1.0 C2A B:HEC201 4.3 14.7 1.0 C3C B:HEC201 4.3 18.4 1.0 C2C B:HEC201 4.3 17.0 1.0 OH B:TYR67 4.9 16.6 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