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Iron in PDB 7sjf: Structure of Dehaloperoxidase B in Complex with Thymol

Protein crystallography data

The structure of Structure of Dehaloperoxidase B in Complex with Thymol, PDB code: 7sjf was solved by R.A.Ghiladi, V.S.De Serrano, T.Malewschik, D.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.34 / 1.96
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 60.316, 66.898, 67.615, 90, 90, 90
R / Rfree (%) 20.7 / 29.1

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Dehaloperoxidase B in Complex with Thymol (pdb code 7sjf). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Dehaloperoxidase B in Complex with Thymol, PDB code: 7sjf:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7sjf

Go back to Iron Binding Sites List in 7sjf
Iron binding site 1 out of 2 in the Structure of Dehaloperoxidase B in Complex with Thymol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Dehaloperoxidase B in Complex with Thymol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe201

b:47.0
occ:1.00
FE A:HEM201 0.0 47.0 1.0
ND A:HEM201 1.9 43.8 1.0
NA A:HEM201 2.0 45.8 1.0
NC A:HEM201 2.1 39.5 1.0
NE2 A:HIS89 2.1 45.0 1.0
NB A:HEM201 2.1 44.1 1.0
C1D A:HEM201 2.9 42.4 1.0
C4D A:HEM201 2.9 43.1 1.0
CE1 A:HIS89 2.9 45.1 1.0
C1A A:HEM201 3.0 46.6 1.0
C4C A:HEM201 3.0 43.8 1.0
C4A A:HEM201 3.0 47.2 1.0
C4B A:HEM201 3.1 46.5 1.0
C1C A:HEM201 3.1 40.7 1.0
C1B A:HEM201 3.1 47.0 1.0
C7 A:IPB203 3.2 69.6 1.0
CD2 A:HIS89 3.3 45.7 1.0
CHD A:HEM201 3.3 43.6 1.0
CHA A:HEM201 3.3 43.3 1.0
CHB A:HEM201 3.5 49.4 1.0
CHC A:HEM201 3.5 42.5 1.0
ND1 A:HIS89 4.1 43.1 1.0
CG2 A:VAL59 4.2 29.4 1.0
C2A A:HEM201 4.2 45.1 1.0
C2D A:HEM201 4.2 41.8 1.0
C3D A:HEM201 4.2 44.0 1.0
C3A A:HEM201 4.2 46.5 1.0
C3C A:HEM201 4.3 44.5 1.0
C2C A:HEM201 4.3 40.8 1.0
CG A:HIS89 4.3 45.4 1.0
C2B A:HEM201 4.3 45.8 1.0
C3B A:HEM201 4.4 46.5 1.0
C1 A:IPB203 4.4 66.3 1.0
CE A:MET86 4.7 38.7 1.0
C6 A:IPB203 4.9 69.8 1.0

Iron binding site 2 out of 2 in 7sjf

Go back to Iron Binding Sites List in 7sjf
Iron binding site 2 out of 2 in the Structure of Dehaloperoxidase B in Complex with Thymol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Dehaloperoxidase B in Complex with Thymol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe201

b:38.9
occ:1.00
FE B:HEM201 0.0 38.9 1.0
ND B:HEM201 1.9 38.3 1.0
NA B:HEM201 2.0 34.4 1.0
NC B:HEM201 2.1 41.3 1.0
NB B:HEM201 2.1 43.6 1.0
NE2 B:HIS89 2.2 43.6 1.0
C7 B:IPB202 2.5 34.8 0.3
C1D B:HEM201 2.9 39.8 1.0
C4D B:HEM201 2.9 40.7 1.0
C1A B:HEM201 3.0 36.4 1.0
C4A B:HEM201 3.0 36.6 1.0
C4C B:HEM201 3.0 41.2 1.0
C1B B:HEM201 3.1 39.5 1.0
CD2 B:HIS89 3.1 45.2 1.0
C4B B:HEM201 3.1 40.7 1.0
CE1 B:HIS89 3.1 41.7 1.0
C1C B:HEM201 3.1 39.7 1.0
CHD B:HEM201 3.4 40.9 1.0
CHA B:HEM201 3.4 34.4 1.0
CHB B:HEM201 3.4 38.8 1.0
CHC B:HEM201 3.5 41.5 1.0
C1 B:IPB202 4.0 36.0 0.3
C2D B:HEM201 4.1 40.7 1.0
C3D B:HEM201 4.2 41.3 1.0
ND1 B:HIS89 4.2 41.8 1.0
CG B:HIS89 4.2 41.3 1.0
C3A B:HEM201 4.2 32.6 1.0
C2A B:HEM201 4.2 32.8 1.0
C3C B:HEM201 4.3 43.5 1.0
C2B B:HEM201 4.3 39.1 1.0
C2C B:HEM201 4.3 41.7 1.0
C3B B:HEM201 4.3 41.9 1.0
CG2 B:VAL59 4.4 33.8 1.0
CE B:MET86 4.7 37.7 1.0
C2 B:IPB202 4.8 36.0 0.3
C9 B:IPB202 4.8 70.1 0.5
C6 B:IPB202 4.9 36.0 0.3
NE2 B:HIS55 5.0 33.3 0.2

Reference:

T.Malewschick, D.Yun, V.De Serrano, R.A.Ghiladi. The Multifunctional Globin Dehaloperoxidase As A Biocatalyst in the Oxidation of Monoterpenes To Be Published.
Page generated: Fri Aug 9 00:51:32 2024

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