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

Protein crystallography data

The structure of Crystal Structure of Cytochrome C in Complex with Mono-Pegylated Sulfonatocalix[4]Arene, PDB code: 6egy 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) 105.57 / 2.70
Space group I 41 3 2
Cell size a, b, c (Å), α, β, γ (°) 149.300, 149.300, 149.300, 90.00, 90.00, 90.00
R / Rfree (%) 22.6 / 27.3

Iron Binding Sites:

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

Iron binding site 1 out of 2 in 6egy

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

b:29.7
occ:1.00
FE A:HEC201 0.0 29.7 1.0
ND A:HEC201 1.9 30.1 1.0
NA A:HEC201 2.0 27.7 1.0
NE2 A:HIS18 2.0 30.9 1.0
NC A:HEC201 2.1 31.6 1.0
NB A:HEC201 2.1 29.3 1.0
SD A:MET80 2.4 30.4 1.0
C1D A:HEC201 2.9 31.5 1.0
C4D A:HEC201 2.9 29.4 1.0
CE1 A:HIS18 2.9 30.5 1.0
C4A A:HEC201 3.0 27.1 1.0
C1A A:HEC201 3.0 27.4 1.0
CD2 A:HIS18 3.0 31.8 1.0
C4C A:HEC201 3.0 32.9 1.0
C1B A:HEC201 3.0 28.5 1.0
C4B A:HEC201 3.1 30.2 1.0
C1C A:HEC201 3.1 32.4 1.0
CE A:MET80 3.3 30.4 1.0
CHD A:HEC201 3.3 32.9 1.0
CHA A:HEC201 3.4 28.1 1.0
CHB A:HEC201 3.4 27.5 1.0
CG A:MET80 3.4 31.7 1.0
CHC A:HEC201 3.5 31.7 1.0
ND1 A:HIS18 4.1 31.0 1.0
CG A:HIS18 4.1 31.9 1.0
C2D A:HEC201 4.2 31.6 1.0
C3A A:HEC201 4.2 26.4 1.0
C3D A:HEC201 4.2 30.3 1.0
C2A A:HEC201 4.2 26.5 1.0
C3C A:HEC201 4.3 34.9 1.0
C2B A:HEC201 4.3 28.9 1.0
C2C A:HEC201 4.3 34.2 1.0
C3B A:HEC201 4.3 30.0 1.0
CB A:MET80 4.4 31.9 1.0
OH A:TYR67 4.8 30.1 1.0

Iron binding site 2 out of 2 in 6egy

Go back to Iron Binding Sites List in 6egy
Iron binding site 2 out of 2 in the Crystal Structure of Cytochrome C in Complex with Mono-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 Mono-Pegylated Sulfonatocalix[4]Arene within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe202

b:48.1
occ:1.00
FE B:HEC202 0.0 48.1 1.0
ND B:HEC202 1.9 47.8 1.0
NE2 B:HIS18 2.0 54.9 1.0
NA B:HEC202 2.0 47.3 1.0
NB B:HEC202 2.1 47.6 1.0
NC B:HEC202 2.1 49.3 1.0
SD B:MET80 2.3 43.4 1.0
CE1 B:HIS18 2.9 56.3 1.0
C1D B:HEC202 2.9 49.2 1.0
C4D B:HEC202 2.9 47.2 1.0
C1A B:HEC202 3.0 46.8 1.0
CD2 B:HIS18 3.0 57.2 1.0
C4A B:HEC202 3.0 47.5 1.0
C4B B:HEC202 3.1 48.3 1.0
C1B B:HEC202 3.1 48.1 1.0
C4C B:HEC202 3.1 50.4 1.0
C1C B:HEC202 3.1 49.3 1.0
CE B:MET80 3.2 43.2 1.0
CHA B:HEC202 3.4 46.6 1.0
CHD B:HEC202 3.4 50.6 1.0
CHB B:HEC202 3.4 48.3 1.0
CHC B:HEC202 3.5 48.9 1.0
CG B:MET80 3.6 44.3 1.0
ND1 B:HIS18 4.0 59.0 1.0
CG B:HIS18 4.1 60.1 1.0
C2D B:HEC202 4.2 49.5 1.0
C3D B:HEC202 4.2 48.2 1.0
C3A B:HEC202 4.2 47.2 1.0
C2A B:HEC202 4.2 47.1 1.0
C2B B:HEC202 4.3 48.5 1.0
C3C B:HEC202 4.3 51.8 1.0
C2C B:HEC202 4.3 50.5 1.0
C3B B:HEC202 4.3 48.9 1.0
CB B:MET80 4.4 44.9 1.0
OH B:TYR67 4.7 44.0 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: Sun Dec 13 16:24:57 2020

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