Iron in PDB 7pr3: Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster

The structure of Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster, PDB code: 7pr3 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)	63.55 / 2.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.135, 79.772, 105.14, 90, 90, 90
R / Rfree (%)	20.7 / 25.3

The structure of Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster also contains other interesting chemical elements:

Zinc

(Zn)

37 atoms

The binding sites of Iron atom in the Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster (pdb code 7pr3). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster, PDB code: 7pr3:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:31.2 occ:1.00 FE A:HEC201 0.0 31.2 1.0 NC A:HEC201 2.0 34.0 1.0 NB A:HEC201 2.0 34.0 1.0 NA A:HEC201 2.0 33.3 1.0 ND A:HEC201 2.1 32.1 1.0 NE2 A:HIS18 2.3 31.0 1.0 SD A:MET80 2.5 37.5 1.0 C4C A:HEC201 3.0 33.3 1.0 C1D A:HEC201 3.0 33.9 1.0 C1B A:HEC201 3.0 33.0 1.0 C4A A:HEC201 3.0 32.8 1.0 C1C A:HEC201 3.0 34.3 1.0 C4B A:HEC201 3.1 33.3 1.0 C1A A:HEC201 3.1 32.4 1.0 C4D A:HEC201 3.1 32.9 1.0 CD2 A:HIS18 3.2 32.2 1.0 CG A:MET80 3.3 34.1 1.0 CE1 A:HIS18 3.3 31.6 1.0 CHD A:HEC201 3.4 33.8 1.0 CE A:MET80 3.4 34.4 1.0 CHB A:HEC201 3.4 32.2 1.0 CHC A:HEC201 3.4 33.9 1.0 CHA A:HEC201 3.5 33.0 1.0 CB A:MET80 4.2 35.6 1.0 C2C A:HEC201 4.2 34.6 1.0 C3C A:HEC201 4.2 33.8 1.0 C2B A:HEC201 4.3 34.6 1.0 C3A A:HEC201 4.3 33.2 1.0 C3B A:HEC201 4.3 34.9 1.0 C2D A:HEC201 4.3 33.5 1.0 C2A A:HEC201 4.3 33.6 1.0 C3D A:HEC201 4.4 33.5 1.0 CG A:HIS18 4.4 32.1 1.0 ND1 A:HIS18 4.4 31.5 1.0 OH A:TYR67 4.9 34.5 1.0

Iron binding site 2 out of 4 in the Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:30.8 occ:1.00 FE B:HEC201 0.0 30.8 1.0 NC B:HEC201 2.0 33.5 1.0 ND B:HEC201 2.1 32.6 1.0 NA B:HEC201 2.1 32.2 1.0 NB B:HEC201 2.1 33.6 1.0 NE2 B:HIS18 2.3 32.2 1.0 SD B:MET80 2.5 33.3 1.0 C1D B:HEC201 3.0 33.0 1.0 C4C B:HEC201 3.0 34.0 1.0 CD2 B:HIS18 3.1 33.0 1.0 C1B B:HEC201 3.1 32.5 1.0 C1C B:HEC201 3.1 34.3 1.0 C4A B:HEC201 3.1 32.5 1.0 C4D B:HEC201 3.1 33.0 1.0 C1A B:HEC201 3.1 32.7 1.0 C4B B:HEC201 3.1 33.6 1.0 CG B:MET80 3.2 34.7 1.0 CE B:MET80 3.2 34.2 1.0 CHD B:HEC201 3.3 33.5 1.0 CE1 B:HIS18 3.4 32.0 1.0 CHB B:HEC201 3.4 31.6 1.0 CHA B:HEC201 3.5 33.1 1.0 CHC B:HEC201 3.5 35.2 1.0 C3C B:HEC201 4.3 34.9 1.0 C2C B:HEC201 4.3 34.8 1.0 C2D B:HEC201 4.3 33.1 1.0 CB B:MET80 4.3 33.8 1.0 CG B:HIS18 4.3 31.7 1.0 C2B B:HEC201 4.3 34.3 1.0 C3B B:HEC201 4.3 33.2 1.0 C3A B:HEC201 4.3 32.8 1.0 C3D B:HEC201 4.3 33.4 1.0 C2A B:HEC201 4.4 31.3 1.0 ND1 B:HIS18 4.4 32.1 1.0 OH B:TYR67 4.7 33.1 1.0

Iron binding site 3 out of 4 in the Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe604 b:38.8 occ:1.00 FE C:HEC604 0.0 38.8 1.0 NC C:HEC604 2.0 41.8 1.0 ND C:HEC604 2.0 41.1 1.0 NA C:HEC604 2.1 39.8 1.0 NB C:HEC604 2.1 41.5 1.0 NE2 C:HIS18 2.2 39.6 1.0 SD C:MET80 2.5 42.1 1.0 C1D C:HEC604 3.0 41.0 1.0 C4C C:HEC604 3.0 42.4 1.0 C4D C:HEC604 3.0 40.8 1.0 C1C C:HEC604 3.1 42.9 1.0 C1A C:HEC604 3.1 39.3 1.0 C4A C:HEC604 3.1 39.0 1.0 CD2 C:HIS18 3.1 41.2 1.0 C1B C:HEC604 3.1 40.7 1.0 C4B C:HEC604 3.1 41.9 1.0 CE1 C:HIS18 3.2 41.0 1.0 CG C:MET80 3.3 41.8 1.0 CHD C:HEC604 3.3 42.1 1.0 CE C:MET80 3.4 42.1 1.0 CHA C:HEC604 3.4 39.8 1.0 CHC C:HEC604 3.5 42.6 1.0 CHB C:HEC604 3.5 40.0 1.0 CB C:MET80 4.1 41.2 1.0 C3C C:HEC604 4.2 43.5 1.0 C2D C:HEC604 4.2 40.8 1.0 C2C C:HEC604 4.2 43.3 1.0 C3D C:HEC604 4.3 40.2 1.0 CG C:HIS18 4.3 41.3 1.0 C2A C:HEC604 4.3 38.8 1.0 C3A C:HEC604 4.3 38.6 1.0 ND1 C:HIS18 4.3 40.5 1.0 C2B C:HEC604 4.3 40.5 1.0 C3B C:HEC604 4.4 41.2 1.0 OH C:TYR67 4.9 40.1 1.0

Iron binding site 4 out of 4 in the Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Cocrystal Form I of A Cytochrome C, Sulfonato-Thiacalix[4]Arene - Zinc Cluster within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe603 b:34.0 occ:1.00 FE D:HEC603 0.0 34.0 1.0 NB D:HEC603 2.0 34.4 1.0 NC D:HEC603 2.0 34.4 1.0 NA D:HEC603 2.1 33.7 1.0 ND D:HEC603 2.1 35.2 1.0 NE2 D:HIS18 2.2 33.9 1.0 SD D:MET80 2.5 33.2 1.0 C1B D:HEC603 3.0 34.0 1.0 C4B D:HEC603 3.0 35.3 1.0 C1C D:HEC603 3.0 36.0 1.0 CD2 D:HIS18 3.1 34.1 1.0 C4C D:HEC603 3.1 35.1 1.0 C4A D:HEC603 3.1 33.5 1.0 C1A D:HEC603 3.1 34.4 1.0 C4D D:HEC603 3.1 34.9 1.0 C1D D:HEC603 3.1 35.4 1.0 CE1 D:HIS18 3.3 34.2 1.0 CHC D:HEC603 3.4 35.6 1.0 CHB D:HEC603 3.4 33.3 1.0 CHA D:HEC603 3.4 34.4 1.0 CE D:MET80 3.4 35.0 1.0 CHD D:HEC603 3.5 35.8 1.0 CG D:MET80 3.5 35.5 1.0 C2B D:HEC603 4.2 35.1 1.0 CG D:HIS18 4.2 33.8 1.0 C3B D:HEC603 4.3 35.2 1.0 C2C D:HEC603 4.3 36.9 1.0 C3C D:HEC603 4.3 35.6 1.0 CB D:MET80 4.3 36.0 1.0 ND1 D:HIS18 4.3 32.6 1.0 C3A D:HEC603 4.3 33.4 1.0 C2A D:HEC603 4.3 34.0 1.0 C3D D:HEC603 4.4 34.1 1.0 C2D D:HEC603 4.4 34.6 1.0 OH D:TYR67 4.6 33.9 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