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

Protein crystallography data

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

Iron Binding Sites:

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 5kpf

Go back to Iron Binding Sites List in 5kpf
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 5kpf

Go back to Iron Binding Sites List in 5kpf
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

Reference:

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
Page generated: Sun Dec 13 16:05:55 2020

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