Iron in PDB 7pr2: Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene

The structure of Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene, PDB code: 7pr2 was solved by R.J.Flood, K.Ramberg, F.Guagnini, P.B.Crowley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.24 / 1.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.557, 63.872, 90.782, 90, 90, 90
R / Rfree (%)	20.4 / 25.1

The binding sites of Iron atom in the Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene (pdb code 7pr2). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene, PDB code: 7pr2:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:19.7 occ:1.00 FE A:HEC201 0.0 19.7 1.0 NB A:HEC201 2.0 16.4 1.0 NA A:HEC201 2.0 17.9 1.0 ND A:HEC201 2.0 17.4 1.0 NC A:HEC201 2.1 20.1 1.0 NE2 A:HIS18 2.2 20.1 1.0 SD A:MET80 2.4 22.7 1.0 CD2 A:HIS18 2.9 21.5 1.0 C4A A:HEC201 3.0 16.0 1.0 C1B A:HEC201 3.0 16.2 1.0 C4B A:HEC201 3.1 17.1 1.0 C4D A:HEC201 3.1 22.0 1.0 C1A A:HEC201 3.1 19.9 1.0 C1D A:HEC201 3.1 17.6 1.0 C1C A:HEC201 3.1 22.5 1.0 C4C A:HEC201 3.1 22.7 1.0 CE1 A:HIS18 3.4 17.1 1.0 CHB A:HEC201 3.4 16.7 1.0 CHA A:HEC201 3.4 24.3 1.0 CHC A:HEC201 3.4 19.9 1.0 CHD A:HEC201 3.5 17.0 1.0 CE A:MET80 3.5 18.6 1.0 CG A:MET80 3.6 22.6 1.0 CG A:HIS18 4.2 19.3 1.0 C2B A:HEC201 4.2 14.8 1.0 C3A A:HEC201 4.2 17.3 1.0 C3B A:HEC201 4.3 13.0 1.0 C2A A:HEC201 4.3 15.3 1.0 C3D A:HEC201 4.3 20.5 1.0 CB A:MET80 4.3 19.5 1.0 C2D A:HEC201 4.3 19.7 1.0 C2C A:HEC201 4.3 23.6 1.0 ND1 A:HIS18 4.3 20.1 1.0 C3C A:HEC201 4.3 23.8 1.0 OH A:TYR67 4.7 22.7 1.0

Iron binding site 2 out of 2 in the Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:17.1 occ:1.00 FE B:HEC201 0.0 17.1 1.0 ND B:HEC201 2.0 15.3 1.0 NA B:HEC201 2.0 14.6 1.0 NB B:HEC201 2.0 15.1 1.0 NC B:HEC201 2.1 21.0 1.0 NE2 B:HIS18 2.1 15.1 1.0 SD B:MET80 2.4 22.1 1.0 C1D B:HEC201 3.0 16.4 1.0 CD2 B:HIS18 3.0 18.5 1.0 C4A B:HEC201 3.0 15.1 1.0 C1A B:HEC201 3.0 13.7 1.0 C4D B:HEC201 3.0 17.8 1.0 C1B B:HEC201 3.1 15.8 1.0 C4C B:HEC201 3.1 22.4 1.0 C1C B:HEC201 3.1 19.9 1.0 C4B B:HEC201 3.1 19.7 1.0 CE1 B:HIS18 3.2 16.9 1.0 CE B:MET80 3.3 22.0 1.0 CHD B:HEC201 3.4 17.2 1.0 CHA B:HEC201 3.4 16.2 1.0 CHB B:HEC201 3.4 15.2 1.0 CG B:MET80 3.5 21.5 1.0 CHC B:HEC201 3.5 17.5 1.0 CG B:HIS18 4.2 14.3 1.0 CB B:MET80 4.2 19.2 1.0 ND1 B:HIS18 4.2 19.3 1.0 C3A B:HEC201 4.2 15.2 1.0 C2A B:HEC201 4.2 15.5 1.0 C2D B:HEC201 4.2 18.9 1.0 C3D B:HEC201 4.3 19.0 1.0 C2B B:HEC201 4.3 15.9 1.0 C2C B:HEC201 4.3 20.8 1.0 C3C B:HEC201 4.3 20.5 1.0 C3B B:HEC201 4.3 14.3 1.0 OH B:TYR67 4.8 20.2 1.0

R.J.Flood, K.O.Ramberg, D.B.Mengel, F.Guagnini, P.B.Crowley. Protein Frameworks with Thiacalixarene and Zinc. Cryst.Growth Des. V. 22 3271 2022.
ISSN: ISSN 1528-7483
PubMed: 35529063
DOI: 10.1021/ACS.CGD.2C00108