Iron in PDB 6cre: Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol

Protein crystallography data

The structure of Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol, PDB code: 6cre was solved by L.M.Carey, R.A.Ghiladi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.75 / 1.58
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.222, 66.188, 68.200, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 21.2

Other elements in 6cre:

The structure of Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol (pdb code 6cre). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol, PDB code: 6cre:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6cre

Go back to Iron Binding Sites List in 6cre
Iron binding site 1 out of 2 in the Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe201

b:17.1
occ:1.00
FE A:HEM201 0.0 17.1 1.0
NC A:HEM201 2.0 19.4 1.0
ND A:HEM201 2.0 9.0 0.7
NA A:HEM201 2.1 13.4 0.8
NB A:HEM201 2.1 10.2 1.0
NE2 A:HIS89 2.2 14.7 1.0
O A:HOH305 2.5 20.5 0.6
C1D A:HEM201 3.0 14.8 0.9
C4C A:HEM201 3.1 12.0 0.7
C4A A:HEM201 3.1 7.7 0.8
C4D A:HEM201 3.1 22.4 1.0
C1A A:HEM201 3.1 14.8 0.8
C1B A:HEM201 3.1 12.3 1.0
C1C A:HEM201 3.1 8.6 0.6
C4B A:HEM201 3.1 11.6 0.8
CD2 A:HIS89 3.1 19.0 0.7
CE1 A:HIS89 3.3 9.9 0.5
CHD A:HEM201 3.4 14.7 1.0
CHB A:HEM201 3.4 10.4 1.0
CHA A:HEM201 3.4 16.1 1.0
CHC A:HEM201 3.5 11.6 0.9
C05 A:F9G203 4.1 9.3 0.3
C2D A:HEM201 4.3 19.4 1.0
C3D A:HEM201 4.3 20.4 1.0
C3A A:HEM201 4.3 15.9 1.0
C2A A:HEM201 4.3 17.0 1.0
C3C A:HEM201 4.3 13.8 1.0
C2C A:HEM201 4.3 15.7 1.0
CG A:HIS89 4.3 14.7 0.8
C2B A:HEM201 4.3 12.8 1.0
C06 A:F9G203 4.3 13.7 0.3
C3B A:HEM201 4.3 8.4 0.8
ND1 A:HIS89 4.3 12.3 0.8
CG2 A:VAL59 4.5 11.0 1.0
O08 A:F9G203 4.7 16.6 0.3
CE A:MET86 4.7 16.0 1.0
O10 A:F9G203 4.8 13.6 0.3
CG1 A:VAL59 4.8 10.2 1.0
C03 A:F9G203 4.9 12.1 0.3

Iron binding site 2 out of 2 in 6cre

Go back to Iron Binding Sites List in 6cre
Iron binding site 2 out of 2 in the Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe201

b:21.5
occ:1.00
FE B:HEM201 0.0 21.5 1.0
NA B:HEM201 2.0 14.6 0.8
ND B:HEM201 2.0 21.5 1.0
NB B:HEM201 2.0 15.4 1.0
NC B:HEM201 2.1 14.4 0.8
NE2 B:HIS55 2.2 10.8 0.7
NE2 B:HIS89 2.3 22.7 1.0
C1A B:HEM201 3.0 17.2 1.0
C4D B:HEM201 3.0 21.7 1.0
C4A B:HEM201 3.0 15.1 1.0
C1D B:HEM201 3.0 16.8 1.0
C1B B:HEM201 3.1 20.1 0.9
C4C B:HEM201 3.1 22.2 1.0
C4B B:HEM201 3.1 18.0 0.8
C1C B:HEM201 3.1 18.4 1.0
CD2 B:HIS89 3.1 29.2 0.9
CE1 B:HIS55 3.2 13.5 0.8
CD2 B:HIS55 3.2 17.4 1.0
CHA B:HEM201 3.3 18.9 1.0
CE1 B:HIS89 3.4 16.5 0.6
CHB B:HEM201 3.4 13.2 1.0
CHD B:HEM201 3.5 17.1 0.8
CHC B:HEM201 3.5 18.1 0.7
C2A B:HEM201 4.2 17.0 0.8
C3A B:HEM201 4.2 18.3 1.0
C3D B:HEM201 4.2 21.8 1.0
C2D B:HEM201 4.2 18.9 0.8
ND1 B:HIS55 4.3 10.9 0.9
C2B B:HEM201 4.3 15.2 0.7
C3B B:HEM201 4.3 18.1 0.9
C3C B:HEM201 4.3 17.4 0.9
C2C B:HEM201 4.3 18.7 0.5
CG B:HIS89 4.3 19.4 0.5
CG B:HIS55 4.4 12.6 1.0
ND1 B:HIS89 4.4 22.6 0.7
CG2 B:VAL59 4.5 17.8 1.0
CE B:MET86 4.7 21.2 0.6
CD1 B:LEU92 5.0 28.5 1.0

Reference:

A.H.Mcguire, L.M.Carey, V.De Serrano, S.Dali, R.A.Ghiladi. Peroxidase Versus Peroxygenase Activity: Substrate Substituent Effects As Modulators of Enzyme Function in the Multifunctional Catalytic Globin Dehaloperoxidase. Biochemistry V. 57 4455 2018.
ISSN: ISSN 1520-4995
PubMed: 29949340
DOI: 10.1021/ACS.BIOCHEM.8B00540
Page generated: Sun Dec 13 16:23:26 2020

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