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Iron in PDB 3q3n: Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol

Protein crystallography data

The structure of Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol, PDB code: 3q3n was solved by J.F.Acheson, L.J.Bailey, B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.15 / 1.84
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 98.303, 116.016, 181.044, 90.00, 90.00, 90.00
R / Rfree (%) 15.1 / 18.8

Iron Binding Sites:

The binding sites of Iron atom in the Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol (pdb code 3q3n). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol, PDB code: 3q3n:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3q3n

Go back to Iron Binding Sites List in 3q3n
Iron binding site 1 out of 2 in the Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe509

b:18.6
occ:1.00
OH A:NPO511 2.0 43.2 1.0
O A:HOH834 2.1 18.9 1.0
OE2 A:GLU231 2.1 21.3 1.0
OE2 A:GLU197 2.2 24.7 1.0
OE2 A:GLU134 2.2 16.1 1.0
NE2 A:HIS234 2.3 13.2 1.0
CD A:GLU197 3.1 19.8 1.0
CE1 A:HIS234 3.1 16.2 1.0
CD A:GLU231 3.1 23.7 1.0
CD A:GLU134 3.2 16.8 1.0
FE A:FE510 3.2 17.1 1.0
C4 A:NPO511 3.3 38.5 1.0
CD2 A:HIS234 3.4 18.1 1.0
OE1 A:GLU134 3.5 13.6 1.0
OE1 A:GLU231 3.6 23.4 1.0
O A:HOH663 3.7 18.8 1.0
CG A:GLU197 3.8 18.8 1.0
C5 A:NPO511 3.9 39.5 1.0
OE1 A:GLU197 3.9 30.4 1.0
ND1 A:HIS234 4.3 14.2 1.0
O A:HOH833 4.3 16.6 1.0
CG A:GLU231 4.3 17.9 1.0
C3 A:NPO511 4.4 40.9 1.0
CG A:HIS234 4.5 16.1 1.0
CB A:GLU231 4.5 16.1 1.0
CA A:GLU231 4.5 15.0 1.0
CG A:GLU134 4.5 14.2 1.0
O A:HOH576 4.5 22.3 1.0
ND1 A:HIS137 4.6 17.3 1.0
CB A:GLU197 4.7 18.6 1.0
CE1 A:HIS137 4.7 13.2 1.0
OE2 A:GLU104 4.9 19.1 1.0

Iron binding site 2 out of 2 in 3q3n

Go back to Iron Binding Sites List in 3q3n
Iron binding site 2 out of 2 in the Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Toluene 4 Monooxygenase Hd Complex with P-Nitrophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe510

b:17.1
occ:1.00
OE2 A:GLU104 2.1 19.1 1.0
O A:HOH833 2.1 16.6 1.0
OE1 A:GLU134 2.1 13.6 1.0
O A:HOH834 2.1 18.9 1.0
ND1 A:HIS137 2.2 17.3 1.0
OH A:NPO511 2.6 43.2 1.0
C4 A:NPO511 3.0 38.5 1.0
CD A:GLU104 3.0 16.7 1.0
CE1 A:HIS137 3.1 13.2 1.0
CD A:GLU134 3.1 16.8 1.0
FE A:FE509 3.2 18.6 1.0
CG A:HIS137 3.2 15.4 1.0
OE2 A:GLU134 3.3 16.1 1.0
OE1 A:GLU104 3.4 18.9 1.0
C3 A:NPO511 3.4 40.9 1.0
CB A:HIS137 3.6 14.4 1.0
C5 A:NPO511 3.8 39.5 1.0
O A:HOH576 4.1 22.3 1.0
NE2 A:HIS137 4.2 16.9 1.0
CD2 A:HIS137 4.3 18.4 1.0
CG A:GLU104 4.4 19.2 1.0
C2 A:NPO511 4.5 32.2 1.0
CG A:GLU134 4.5 14.2 1.0
OE2 A:GLU231 4.5 21.3 1.0
CG2 A:ILE227 4.6 14.5 1.0
CE1 A:HIS234 4.6 16.2 1.0
CA A:GLU134 4.7 14.5 1.0
CB A:GLU104 4.7 17.8 1.0
NE2 A:HIS234 4.7 13.2 1.0
C6 A:NPO511 4.8 34.6 1.0
CB A:GLU134 4.9 13.4 1.0

Reference:

L.J.Bailey, J.F.Acheson, J.G.Mccoy, N.L.Elsen, G.N.Phillips, B.G.Fox. Crystallographic Analysis of Active Site Contributions to Regiospecificity in the Diiron Enzyme Toluene 4-Monooxygenase. Biochemistry V. 51 1101 2012.
ISSN: ISSN 0006-2960
PubMed: 22264099
DOI: 10.1021/BI2018333
Page generated: Sun Aug 4 18:33:34 2024

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