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Iron in PDB 7pr2: Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene

Protein crystallography data

The structure of Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene, PDB code: 7pr2 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) 52.24 / 1.73
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 37.557, 63.872, 90.782, 90, 90, 90
R / Rfree (%) 20.4 / 25.1

Iron Binding Sites:

The binding sites of Iron atom in the Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene (pdb code 7pr2). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene, PDB code: 7pr2:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7pr2

Go back to Iron Binding Sites List in 7pr2
Iron binding site 1 out of 2 in the Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe201

b:19.7
occ:1.00
FE A:HEC201 0.0 19.7 1.0
NB A:HEC201 2.0 16.4 1.0
NA A:HEC201 2.0 17.9 1.0
ND A:HEC201 2.0 17.4 1.0
NC A:HEC201 2.1 20.1 1.0
NE2 A:HIS18 2.2 20.1 1.0
SD A:MET80 2.4 22.7 1.0
CD2 A:HIS18 2.9 21.5 1.0
C4A A:HEC201 3.0 16.0 1.0
C1B A:HEC201 3.0 16.2 1.0
C4B A:HEC201 3.1 17.1 1.0
C4D A:HEC201 3.1 22.0 1.0
C1A A:HEC201 3.1 19.9 1.0
C1D A:HEC201 3.1 17.6 1.0
C1C A:HEC201 3.1 22.5 1.0
C4C A:HEC201 3.1 22.7 1.0
CE1 A:HIS18 3.4 17.1 1.0
CHB A:HEC201 3.4 16.7 1.0
CHA A:HEC201 3.4 24.3 1.0
CHC A:HEC201 3.4 19.9 1.0
CHD A:HEC201 3.5 17.0 1.0
CE A:MET80 3.5 18.6 1.0
CG A:MET80 3.6 22.6 1.0
CG A:HIS18 4.2 19.3 1.0
C2B A:HEC201 4.2 14.8 1.0
C3A A:HEC201 4.2 17.3 1.0
C3B A:HEC201 4.3 13.0 1.0
C2A A:HEC201 4.3 15.3 1.0
C3D A:HEC201 4.3 20.5 1.0
CB A:MET80 4.3 19.5 1.0
C2D A:HEC201 4.3 19.7 1.0
C2C A:HEC201 4.3 23.6 1.0
ND1 A:HIS18 4.3 20.1 1.0
C3C A:HEC201 4.3 23.8 1.0
OH A:TYR67 4.7 22.7 1.0

Iron binding site 2 out of 2 in 7pr2

Go back to Iron Binding Sites List in 7pr2
Iron binding site 2 out of 2 in the Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cocrystal of Cytochrome C and Sulfonato-Thiacalix[4]Arene within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe201

b:17.1
occ:1.00
FE B:HEC201 0.0 17.1 1.0
ND B:HEC201 2.0 15.3 1.0
NA B:HEC201 2.0 14.6 1.0
NB B:HEC201 2.0 15.1 1.0
NC B:HEC201 2.1 21.0 1.0
NE2 B:HIS18 2.1 15.1 1.0
SD B:MET80 2.4 22.1 1.0
C1D B:HEC201 3.0 16.4 1.0
CD2 B:HIS18 3.0 18.5 1.0
C4A B:HEC201 3.0 15.1 1.0
C1A B:HEC201 3.0 13.7 1.0
C4D B:HEC201 3.0 17.8 1.0
C1B B:HEC201 3.1 15.8 1.0
C4C B:HEC201 3.1 22.4 1.0
C1C B:HEC201 3.1 19.9 1.0
C4B B:HEC201 3.1 19.7 1.0
CE1 B:HIS18 3.2 16.9 1.0
CE B:MET80 3.3 22.0 1.0
CHD B:HEC201 3.4 17.2 1.0
CHA B:HEC201 3.4 16.2 1.0
CHB B:HEC201 3.4 15.2 1.0
CG B:MET80 3.5 21.5 1.0
CHC B:HEC201 3.5 17.5 1.0
CG B:HIS18 4.2 14.3 1.0
CB B:MET80 4.2 19.2 1.0
ND1 B:HIS18 4.2 19.3 1.0
C3A B:HEC201 4.2 15.2 1.0
C2A B:HEC201 4.2 15.5 1.0
C2D B:HEC201 4.2 18.9 1.0
C3D B:HEC201 4.3 19.0 1.0
C2B B:HEC201 4.3 15.9 1.0
C2C B:HEC201 4.3 20.8 1.0
C3C B:HEC201 4.3 20.5 1.0
C3B B:HEC201 4.3 14.3 1.0
OH B:TYR67 4.8 20.2 1.0

Reference:

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
Page generated: Thu Aug 8 17:47:42 2024

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