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Iron in PDB 6egz: Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[4]Arene

Protein crystallography data

The structure of Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[4]Arene, PDB code: 6egz was solved by V.V.S.Mummidivarapu, 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) 104.62 / 2.17
Space group I 41 3 2
Cell size a, b, c (Å), α, β, γ (°) 147.961, 147.961, 147.961, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 24.8

Other elements in 6egz:

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

Sodium (Na) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[4]Arene (pdb code 6egz). 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 Di-Pegylated Sulfonatocalix[4]Arene, PDB code: 6egz:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6egz

Go back to Iron Binding Sites List in 6egz
Iron binding site 1 out of 2 in the Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[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 Di-Pegylated Sulfonatocalix[4]Arene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe201

b:45.3
occ:1.00
FE A:HEC201 0.0 45.3 1.0
ND A:HEC201 1.9 45.0 1.0
NA A:HEC201 2.0 43.0 1.0
NE2 A:HIS18 2.0 44.8 1.0
NB A:HEC201 2.1 44.8 1.0
NC A:HEC201 2.1 44.4 1.0
SD A:MET80 2.3 46.7 1.0
C1D A:HEC201 2.9 45.5 1.0
CE1 A:HIS18 2.9 44.3 1.0
C4D A:HEC201 2.9 43.6 1.0
C4A A:HEC201 3.0 43.3 1.0
C1A A:HEC201 3.0 43.8 1.0
CD2 A:HIS18 3.0 44.2 1.0
C4B A:HEC201 3.0 45.0 1.0
C1B A:HEC201 3.0 43.9 1.0
C4C A:HEC201 3.1 46.5 1.0
C1C A:HEC201 3.1 46.4 1.0
CE A:MET80 3.4 45.9 1.0
CG A:MET80 3.4 46.7 1.0
CHD A:HEC201 3.4 45.8 1.0
CHB A:HEC201 3.4 43.0 1.0
CHA A:HEC201 3.4 43.6 1.0
CHC A:HEC201 3.4 46.1 1.0
ND1 A:HIS18 4.0 44.8 1.0
CG A:HIS18 4.1 44.6 1.0
C2D A:HEC201 4.2 45.8 1.0
C3A A:HEC201 4.2 41.5 1.0
C3D A:HEC201 4.2 44.4 1.0
C2A A:HEC201 4.2 41.5 1.0
CB A:MET80 4.2 46.0 1.0
C2B A:HEC201 4.3 44.0 1.0
C3B A:HEC201 4.3 45.2 1.0
C2C A:HEC201 4.3 48.3 1.0
C3C A:HEC201 4.3 47.4 1.0
OH A:TYR67 4.9 47.4 1.0

Iron binding site 2 out of 2 in 6egz

Go back to Iron Binding Sites List in 6egz
Iron binding site 2 out of 2 in the Crystal Structure of Cytochrome C in Complex with Di-Pegylated Sulfonatocalix[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 Di-Pegylated Sulfonatocalix[4]Arene within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe201

b:52.0
occ:1.00
FE B:HEC201 0.0 52.0 1.0
ND B:HEC201 1.9 51.9 1.0
NA B:HEC201 2.0 50.1 1.0
NE2 B:HIS18 2.0 54.5 1.0
NB B:HEC201 2.1 50.4 1.0
NC B:HEC201 2.1 52.1 1.0
SD B:MET80 2.3 50.5 1.0
C1D B:HEC201 2.9 52.4 1.0
CE1 B:HIS18 2.9 54.7 1.0
C4D B:HEC201 2.9 50.5 1.0
C1A B:HEC201 3.0 49.1 1.0
C4A B:HEC201 3.0 49.9 1.0
CD2 B:HIS18 3.0 55.3 1.0
C1B B:HEC201 3.0 52.1 1.0
C4B B:HEC201 3.0 52.8 1.0
C4C B:HEC201 3.1 52.6 1.0
C1C B:HEC201 3.1 52.9 1.0
CE B:MET80 3.3 52.4 1.0
CHD B:HEC201 3.4 53.2 1.0
CHA B:HEC201 3.4 50.1 1.0
CHB B:HEC201 3.4 50.6 1.0
CG B:MET80 3.4 51.0 1.0
CHC B:HEC201 3.5 52.7 1.0
ND1 B:HIS18 4.0 56.5 1.0
CG B:HIS18 4.1 57.8 1.0
C2D B:HEC201 4.2 52.1 1.0
C3A B:HEC201 4.2 50.0 1.0
C3D B:HEC201 4.2 52.1 1.0
C2A B:HEC201 4.2 49.0 1.0
C2B B:HEC201 4.3 53.2 1.0
CB B:MET80 4.3 51.2 1.0
C3C B:HEC201 4.3 54.3 1.0
C3B B:HEC201 4.3 53.4 1.0
C2C B:HEC201 4.3 54.1 1.0
OH B:TYR67 4.8 50.8 1.0

Reference:

V.V.S.Mummidivarapu, M.L.Rennie, A.M.Doolan, P.B.Crowley. Noncovalent Pegylation Via Sulfonatocalix[4]Arene-A Crystallographic Proof. Bioconjug.Chem. V. 29 3999 2018.
ISSN: ISSN 1043-1802
PubMed: 30445810
DOI: 10.1021/ACS.BIOCONJCHEM.8B00769
Page generated: Tue Aug 6 17:23:05 2024

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