Atomistry » Iron » PDB 6qgr-6r2o » 6qka
Atomistry »
  Iron »
    PDB 6qgr-6r2o »
      6qka »

Iron in PDB 6qka: Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase

Enzymatic activity of Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase

All present enzymatic activity of Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase:
1.13.11.55;

Protein crystallography data

The structure of Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase, PDB code: 6qka 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) 76.95 / 2.10
Space group I 4
Cell size a, b, c (Å), α, β, γ (°) 161.913, 161.913, 153.901, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 20.3

Iron Binding Sites:

The binding sites of Iron atom in the Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase (pdb code 6qka). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase, PDB code: 6qka:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in 6qka

Go back to Iron Binding Sites List in 6qka
Iron binding site 1 out of 6 in the Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:0.9
occ:1.00
 OE2 A:GLU114 2.3 42.4 1.0
O A:HOH622 2.5 51.6 1.0
NE2 A:HIS90 2.7 63.3 1.0
O A:HOH618 2.9 76.4 1.0
CD A:GLU114 3.0 37.2 1.0
OE1 A:GLU114 3.1 42.7 1.0
NE2 A:HIS86 3.1 39.1 1.0
CE1 A:HIS90 3.3 62.2 1.0
O A:HOH527 3.9 31.1 1.0
CD2 A:HIS90 4.0 62.3 1.0
CD2 A:HIS86 4.0 36.9 1.0
CE1 A:HIS86 4.1 38.5 1.0
OD1 A:ASN9 4.4 49.2 1.0
CG A:GLU114 4.4 30.1 1.0
ND1 A:HIS90 4.5 63.5 1.0
OG1 A:THR78 4.7 26.0 1.0
CB A:ASN9 4.7 25.1 1.0
CG A:ASN9 4.9 39.3 1.0
CG A:HIS90 4.9 58.7 1.0
CA A:GLY208 5.0 23.6 1.0

Iron binding site 2 out of 6 in 6qka

Go back to Iron Binding Sites List in 6qka
Iron binding site 2 out of 6 in the Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe401

b:0.5
occ:1.00
 OE2 B:GLU114 2.3 40.5 1.0
NE2 B:HIS90 2.6 46.5 1.0
NE2 B:HIS86 2.8 38.2 1.0
CD B:GLU114 3.0 39.5 1.0
OE1 B:GLU114 3.0 44.2 1.0
O B:HOH616 3.1 78.0 1.0
O B:HOH621 3.2 64.2 1.0
CE1 B:HIS90 3.4 47.1 1.0
CD2 B:HIS86 3.5 34.8 1.0
CD2 B:HIS90 3.6 46.0 1.0
O B:HOH552 3.7 28.8 1.0
CE1 B:HIS86 3.8 37.6 1.0
CG B:GLU114 4.5 34.1 1.0
OG1 B:THR78 4.6 25.9 1.0
ND1 B:HIS90 4.6 45.8 1.0
CG B:HIS86 4.7 36.1 1.0
CG B:HIS90 4.7 45.4 1.0
ND1 B:HIS86 4.8 34.4 1.0
CE B:MET89 4.9 45.1 1.0
CB B:ALA7 5.0 27.8 1.0

Iron binding site 3 out of 6 in 6qka

Go back to Iron Binding Sites List in 6qka
Iron binding site 3 out of 6 in the Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe401

b:0.2
occ:1.00
 OE2 C:GLU114 2.3 47.1 1.0
NE2 C:HIS90 2.4 58.2 1.0
O C:HOH609 2.5 59.9 1.0
NE2 C:HIS86 2.6 37.7 1.0
O C:HOH590 2.6 73.5 1.0
OE1 C:GLU114 2.9 39.3 1.0
CD C:GLU114 2.9 40.8 1.0
CE1 C:HIS90 3.2 56.9 1.0
CD2 C:HIS86 3.4 37.6 1.0
CD2 C:HIS90 3.5 56.7 1.0
CE1 C:HIS86 3.6 37.5 1.0
O C:HOH551 4.0 33.2 1.0
ND1 C:HIS90 4.4 55.8 1.0
CG C:GLU114 4.4 28.6 1.0
CG C:HIS90 4.5 51.2 1.0
CG C:HIS86 4.6 40.0 1.0
ND1 C:HIS86 4.7 38.3 1.0
OG1 C:THR78 4.7 29.5 1.0
OD1 C:ASN9 4.7 48.7 1.0
CA C:GLY208 4.8 23.8 1.0
CE C:MET89 4.9 52.9 1.0
CB C:ALA7 5.0 21.2 1.0

Iron binding site 4 out of 6 in 6qka

Go back to Iron Binding Sites List in 6qka
Iron binding site 4 out of 6 in the Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe401

b:0.3
occ:1.00
 O D:HOH612 2.3 66.5 1.0
OE2 D:GLU114 2.4 37.4 1.0
NE2 D:HIS90 2.6 60.4 1.0
O D:HOH615 2.7 68.0 1.0
NE2 D:HIS86 2.8 41.6 1.0
OE1 D:GLU114 3.0 41.3 1.0
CD D:GLU114 3.1 39.7 1.0
CE1 D:HIS90 3.4 62.1 1.0
CD2 D:HIS86 3.6 36.6 1.0
CD2 D:HIS90 3.6 59.4 1.0
CE1 D:HIS86 3.8 36.0 1.0
O D:HOH567 3.9 29.0 1.0
CG D:GLU114 4.6 35.6 1.0
ND1 D:HIS90 4.6 60.7 1.0
OG1 D:THR78 4.7 26.1 1.0
CG D:HIS90 4.7 54.8 1.0
CG D:HIS86 4.8 38.0 1.0
ND1 D:HIS86 4.9 37.8 1.0
CE D:MET89 4.9 47.7 1.0
OD1 D:ASN9 4.9 49.7 1.0

Iron binding site 5 out of 6 in 6qka

Go back to Iron Binding Sites List in 6qka
Iron binding site 5 out of 6 in the Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe401

b:0.3
occ:1.00
 O E:HOH606 2.3 65.7 1.0
OE2 E:GLU114 2.5 48.2 1.0
O E:HOH615 2.6 62.0 1.0
NE2 E:HIS90 2.6 53.6 1.0
NE2 E:HIS86 3.0 30.9 1.0
OE1 E:GLU114 3.1 46.4 1.0
CD E:GLU114 3.1 43.3 1.0
CE1 E:HIS90 3.3 50.1 1.0
CD2 E:HIS90 3.8 50.5 1.0
CD2 E:HIS86 3.8 30.9 1.0
O E:HOH566 3.9 26.6 1.0
CE1 E:HIS86 4.0 26.6 1.0
ND1 E:HIS90 4.6 50.7 1.0
CG E:GLU114 4.6 31.2 1.0
OD1 E:ASN9 4.7 50.8 1.0
OG1 E:THR78 4.8 23.6 1.0
CE E:MET89 4.8 46.5 1.0
CG E:HIS90 4.8 46.8 1.0

Iron binding site 6 out of 6 in 6qka

Go back to Iron Binding Sites List in 6qka
Iron binding site 6 out of 6 in the Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Di-Tert-Butyl Polysulfide Inhibited Sulfur Oxygenase Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe401

b:1.0
occ:1.00
 OE2 F:GLU114 2.3 46.0 1.0
O F:HOH598 2.4 45.5 1.0
CE1 F:HIS90 2.5 56.7 1.0
NE2 F:HIS86 2.6 38.4 1.0
O F:HOH621 2.8 73.7 1.0
OE1 F:GLU114 3.0 40.4 1.0
CD F:GLU114 3.0 38.1 1.0
NE2 F:HIS90 3.1 53.4 1.0
CD2 F:HIS86 3.4 35.4 1.0
CE1 F:HIS86 3.6 38.9 1.0
ND1 F:HIS90 3.7 51.6 1.0
O F:HOH525 3.7 26.7 1.0
CD2 F:HIS90 4.4 51.4 1.0
CG F:GLU114 4.5 34.8 1.0
OG1 F:THR78 4.6 25.4 1.0
CG F:HIS86 4.6 38.0 1.0
ND1 F:HIS86 4.6 37.6 1.0
CG F:HIS90 4.7 50.3 1.0
CE F:MET89 4.9 46.5 1.0
OD1 F:ASN9 4.9 53.9 1.0
CA F:GLY208 5.0 27.0 1.0
CB F:ALA7 5.0 21.7 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 07:54:46 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy