Iron in PDB 5ncv: Crystal Structure of Cytochrome C in Complex with P- Methylphosphonatocalix[4]Arene

The structure of Crystal Structure of Cytochrome C in Complex with P- Methylphosphonatocalix[4]Arene, PDB code: 5ncv was solved by J.M.Alex, 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)	47.74 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	28.917, 80.227, 47.807, 90.00, 93.07, 90.00
R / Rfree (%)	17 / 20.1

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

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Crystal Structure of Cytochrome C in Complex with P- Methylphosphonatocalix[4]Arene (pdb code 5ncv). 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 P- Methylphosphonatocalix[4]Arene, PDB code: 5ncv:
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 P- Methylphosphonatocalix[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 P- Methylphosphonatocalix[4]Arene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:10.6 occ:1.00 FE A:HEC201 0.0 10.6 1.0 ND A:HEC201 1.9 10.6 1.0 NA A:HEC201 2.0 9.8 1.0 NE2 A:HIS18 2.0 10.6 1.0 NC A:HEC201 2.0 10.9 1.0 NB A:HEC201 2.0 10.6 1.0 SD A:MET80 2.3 11.0 1.0 C4D A:HEC201 2.9 10.2 1.0 CE1 A:HIS18 3.0 9.8 1.0 C1D A:HEC201 3.0 10.9 1.0 C1A A:HEC201 3.0 10.4 1.0 C4A A:HEC201 3.0 10.4 1.0 C1B A:HEC201 3.0 10.3 1.0 C4B A:HEC201 3.0 10.6 1.0 C1C A:HEC201 3.0 11.2 1.0 CD2 A:HIS18 3.1 10.0 1.0 C4C A:HEC201 3.1 11.9 1.0 CE A:MET80 3.3 11.7 1.0 CHA A:HEC201 3.4 10.3 1.0 CHB A:HEC201 3.4 10.3 1.0 CHD A:HEC201 3.4 11.0 1.0 CG A:MET80 3.4 11.8 1.0 CHC A:HEC201 3.4 11.2 1.0 ND1 A:HIS18 4.1 10.3 1.0 CG A:HIS18 4.2 10.0 1.0 C3A A:HEC201 4.2 10.8 1.0 CB A:MET80 4.2 12.3 1.0 C2A A:HEC201 4.2 10.2 1.0 C2D A:HEC201 4.2 10.5 1.0 C2C A:HEC201 4.3 13.0 1.0 C3D A:HEC201 4.3 11.1 1.0 C2B A:HEC201 4.3 10.2 1.0 C3C A:HEC201 4.3 12.8 1.0 C3B A:HEC201 4.3 10.3 1.0 OH A:TYR67 4.8 14.8 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Cytochrome C in Complex with P- Methylphosphonatocalix[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 P- Methylphosphonatocalix[4]Arene within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:15.2 occ:1.00 FE B:HEC201 0.0 15.2 1.0 ND B:HEC201 1.9 15.1 1.0 NA B:HEC201 2.0 14.5 1.0 NE2 B:HIS18 2.0 13.9 1.0 NB B:HEC201 2.1 14.8 1.0 NC B:HEC201 2.1 16.1 1.0 SD B:MET80 2.3 17.4 1.0 C1D B:HEC201 2.9 14.5 1.0 C4D B:HEC201 3.0 14.9 1.0 CE1 B:HIS18 3.0 15.1 1.0 C1B B:HEC201 3.0 14.6 1.0 C4A B:HEC201 3.0 14.6 1.0 C1A B:HEC201 3.0 14.2 1.0 C4B B:HEC201 3.1 15.1 1.0 CD2 B:HIS18 3.1 13.8 1.0 C4C B:HEC201 3.1 15.4 1.0 C1C B:HEC201 3.1 16.1 1.0 CG B:MET80 3.3 18.7 1.0 CHB B:HEC201 3.4 14.4 1.0 CE B:MET80 3.4 18.7 1.0 CHD B:HEC201 3.4 15.9 1.0 CHA B:HEC201 3.4 14.3 1.0 CHC B:HEC201 3.5 15.9 1.0 ND1 B:HIS18 4.1 13.6 1.0 CG B:HIS18 4.2 13.8 1.0 C2D B:HEC201 4.2 15.4 1.0 CB B:MET80 4.2 18.9 1.0 C3A B:HEC201 4.2 15.2 1.0 C3D B:HEC201 4.2 15.7 1.0 C2A B:HEC201 4.2 15.0 1.0 C2B B:HEC201 4.3 15.5 1.0 C2C B:HEC201 4.3 16.5 1.0 C3B B:HEC201 4.3 15.8 1.0 C3C B:HEC201 4.3 17.0 1.0 OH B:TYR67 4.8 20.8 1.0

J.M.Alex, M.L.Rennie, S.Volpi, F.Sansone, A.Casnati, P.B.Crowley. Phosphonated Calixarene As A ""Molecular Glue"" For Protein Crystallization Cryst.Growth Des. V. 18 2467 2018.
ISSN: ISSN 1528-7483
DOI: 10.1021/ACS.CGD.8B00092