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Iron in PDB 6qne: Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens

Enzymatic activity of Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens

All present enzymatic activity of Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens:
1.13.11.55;

Protein crystallography data

The structure of Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens, PDB code: 6qne was solved by C.Frazao, A.Klezin, U.Poell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.33 / 1.80
Space group I 4
Cell size a, b, c (Å), α, β, γ (°) 161.321, 161.321, 154.004, 90.00, 90.00, 90.00
R / Rfree (%) 16.6 / 20.6

Iron Binding Sites:

The binding sites of Iron atom in the Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens (pdb code 6qne). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens, PDB code: 6qne:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in 6qne

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Iron binding site 1 out of 6 in the Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:44.6
occ:0.67
 NE2 A:HIS86 2.2 26.2 1.0
OE2 A:GLU114 2.3 31.5 1.0
NE2 A:HIS90 2.3 48.9 1.0
O A:HOH615 2.4 39.4 1.0
OE1 A:GLU114 2.4 30.8 1.0
O A:HOH620 2.6 51.3 1.0
CD A:GLU114 2.7 30.3 1.0
CE1 A:HIS86 3.1 27.6 1.0
CD2 A:HIS86 3.1 25.5 1.0
CD2 A:HIS90 3.2 46.8 1.0
CE1 A:HIS90 3.3 45.2 1.0
O A:HOH534 4.0 29.7 1.0
CG A:GLU114 4.2 25.1 1.0
ND1 A:HIS86 4.2 25.0 1.0
CG A:HIS86 4.3 24.9 1.0
CG A:HIS90 4.4 45.3 1.0
ND1 A:HIS90 4.4 45.6 1.0
OG1 A:THR78 4.7 22.7 1.0
CA A:GLY208 4.8 27.9 1.0
CB A:ALA7 4.8 22.9 1.0
CE A:MET89 4.9 49.9 1.0

Iron binding site 2 out of 6 in 6qne

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Iron binding site 2 out of 6 in the Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe401

b:42.2
occ:0.61
 NE2 B:HIS86 2.2 28.8 1.0
NE2 B:HIS90 2.2 44.6 1.0
OE2 B:GLU114 2.3 33.9 1.0
O B:HOH612 2.3 49.1 1.0
O B:HOH611 2.4 37.0 1.0
OE1 B:GLU114 2.4 31.8 1.0
CD B:GLU114 2.7 34.3 1.0
CE1 B:HIS86 3.1 27.1 1.0
CE1 B:HIS90 3.2 39.4 1.0
CD2 B:HIS86 3.2 24.5 1.0
CD2 B:HIS90 3.2 39.1 1.0
O B:HOH514 3.9 26.6 1.0
CG B:GLU114 4.2 28.7 1.0
ND1 B:HIS86 4.2 26.2 1.0
ND1 B:HIS90 4.3 38.8 1.0
CG B:HIS86 4.3 30.2 1.0
CG B:HIS90 4.3 33.1 1.0
CA B:GLY208 4.6 26.8 1.0
OG1 B:THR78 4.7 23.8 1.0
CB B:ALA7 4.8 20.9 1.0
O B:HOH618 4.8 41.8 1.0
CE B:MET89 4.9 46.4 1.0

Iron binding site 3 out of 6 in 6qne

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Iron binding site 3 out of 6 in the Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe401

b:42.7
occ:0.67
 OE2 C:GLU114 2.1 31.1 1.0
NE2 C:HIS86 2.2 28.9 1.0
O C:HOH605 2.2 45.7 1.0
NE2 C:HIS90 2.3 43.2 1.0
OE1 C:GLU114 2.4 31.1 1.0
O C:HOH610 2.5 51.7 1.0
CD C:GLU114 2.6 31.2 1.0
CE1 C:HIS86 3.0 28.7 1.0
CD2 C:HIS86 3.2 25.4 1.0
CD2 C:HIS90 3.2 43.7 1.0
CE1 C:HIS90 3.4 42.7 1.0
O C:HOH548 4.0 27.1 1.0
CG C:GLU114 4.1 23.4 1.0
ND1 C:HIS86 4.2 30.8 1.0
CG C:HIS86 4.3 28.7 1.0
CG C:HIS90 4.4 40.4 1.0
ND1 C:HIS90 4.4 43.8 1.0
CA C:GLY208 4.7 24.3 1.0
OG1 C:THR78 4.7 26.1 1.0
CB C:ALA7 4.7 22.5 1.0
CE C:MET89 4.9 50.2 1.0
O C:HOH617 4.9 53.9 1.0
CB C:GLU114 5.0 22.5 1.0

Iron binding site 4 out of 6 in 6qne

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Iron binding site 4 out of 6 in the Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe401

b:42.9
occ:0.68
 NE2 D:HIS86 2.1 24.4 1.0
OE2 D:GLU114 2.2 30.7 1.0
O D:HOH600 2.3 40.6 1.0
NE2 D:HIS90 2.3 39.0 1.0
O D:HOH606 2.4 51.7 1.0
OE1 D:GLU114 2.5 37.4 1.0
CD D:GLU114 2.6 31.6 1.0
CE1 D:HIS86 3.1 26.0 1.0
CD2 D:HIS86 3.1 25.4 1.0
CD2 D:HIS90 3.2 38.0 1.0
CE1 D:HIS90 3.4 40.5 1.0
O D:HOH513 3.9 26.7 1.0
CG D:GLU114 4.1 26.4 1.0
ND1 D:HIS86 4.2 27.9 1.0
CG D:HIS86 4.2 26.7 1.0
CG D:HIS90 4.4 34.6 1.0
ND1 D:HIS90 4.5 37.1 1.0
OG1 D:THR78 4.7 27.5 1.0
CA D:GLY208 4.7 26.2 1.0
CB D:ALA7 4.8 20.0 1.0
CE D:MET89 5.0 44.0 1.0

Iron binding site 5 out of 6 in 6qne

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Iron binding site 5 out of 6 in the Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe401

b:40.7
occ:0.66
 NE2 E:HIS86 2.2 25.6 1.0
OE2 E:GLU114 2.2 27.7 1.0
NE2 E:HIS90 2.3 38.0 1.0
O E:HOH596 2.3 37.8 1.0
O E:HOH604 2.3 40.7 1.0
OE1 E:GLU114 2.4 34.2 1.0
CD E:GLU114 2.6 27.8 1.0
CE1 E:HIS86 3.1 22.4 1.0
CD2 E:HIS86 3.2 28.0 1.0
CD2 E:HIS90 3.2 38.3 1.0
CE1 E:HIS90 3.2 38.1 1.0
O E:HOH547 4.1 28.7 1.0
CG E:GLU114 4.2 21.1 1.0
ND1 E:HIS86 4.2 27.7 1.0
CG E:HIS86 4.3 25.8 1.0
ND1 E:HIS90 4.3 32.6 1.0
CG E:HIS90 4.4 33.6 1.0
CA E:GLY208 4.7 25.4 1.0
OG1 E:THR78 4.7 23.6 1.0
CB E:ALA7 4.8 22.1 1.0
CE E:MET89 4.9 40.5 1.0

Iron binding site 6 out of 6 in 6qne

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Iron binding site 6 out of 6 in the Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Y102G Mutated Sulfur Oxygenase Reductase From Acidianus Ambivalens within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe401

b:42.4
occ:0.77
 NE2 F:HIS86 2.2 23.4 1.0
OE2 F:GLU114 2.2 27.8 1.0
NE2 F:HIS90 2.3 43.6 1.0
O F:HOH615 2.3 35.1 1.0
O F:HOH616 2.4 41.7 1.0
OE1 F:GLU114 2.4 30.3 1.0
CD F:GLU114 2.6 28.8 1.0
CE1 F:HIS86 3.0 24.2 1.0
CD2 F:HIS86 3.2 23.9 1.0
CD2 F:HIS90 3.2 41.5 1.0
CE1 F:HIS90 3.3 35.5 1.0
O F:HOH508 3.9 24.9 1.0
CG F:GLU114 4.1 24.7 1.0
ND1 F:HIS86 4.2 27.9 1.0
CG F:HIS86 4.3 23.1 1.0
ND1 F:HIS90 4.4 36.1 1.0
CG F:HIS90 4.4 32.5 1.0
CA F:GLY208 4.6 24.4 1.0
CB F:ALA7 4.7 20.6 1.0
OG1 F:THR78 4.7 23.4 1.0
CE F:MET89 4.9 34.8 1.0
CB F:GLU114 5.0 24.8 1.0

Reference:

C.Frazao, A.Klezin. Multiple Sulfane Modifications in Active-Site Cysteine Thiols of Two Sulfur Oxygenase Reductases and Analysis of Substrate/Product Channels To Be Published.
Page generated: Wed Aug 7 08:04:34 2024

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