Iron in PDB 6ciq: Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound

The structure of Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound, PDB code: 6ciq was solved by P.Y.-T.Chen, C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.25 / 3.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	337.710, 106.993, 120.465, 90.00, 109.85, 90.00
R / Rfree (%)	18.4 / 22.3

The structure of Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 36;

Binding sites:

The binding sites of Iron atom in the Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound (pdb code 6ciq). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 36 binding sites of Iron where determined in the Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound, PDB code: 6ciq:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 36 in the Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1201 b:0.5 occ:1.00 FE1 A:SF41201 0.0 0.5 1.0 S4 A:SF41201 2.3 0.9 1.0 SG A:CYS686 2.3 0.1 1.0 S3 A:SF41201 2.3 0.4 1.0 S2 A:SF41201 2.3 91.1 1.0 FE3 A:SF41201 2.7 91.2 1.0 FE2 A:SF41201 2.7 0.9 1.0 FE4 A:SF41201 2.7 0.8 1.0 CB A:CYS686 3.4 0.8 1.0 CA A:CYS686 3.8 0.1 1.0 S1 A:SF41201 3.9 0.4 1.0 NE1 A:TRP681 4.0 0.9 1.0 N A:GLN688 4.1 0.4 1.0 N A:ILE687 4.1 1.0 1.0 CG1 A:ILE735 4.2 1.0 1.0 C A:CYS686 4.4 1.0 1.0 CB A:ALA758 4.5 0.6 1.0 CA A:GLN688 4.5 0.2 1.0 N A:CYS689 4.5 0.8 1.0 CD1 A:TRP681 4.8 0.7 1.0 CD1 A:ILE735 4.8 0.9 1.0 SG A:CYS692 4.8 0.3 1.0 SG A:CYS752 4.8 0.8 1.0 SG A:CYS689 4.9 0.5 1.0

Iron binding site 2 out of 36 in the Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1201 b:0.9 occ:1.00 FE2 A:SF41201 0.0 0.9 1.0 S3 A:SF41201 2.3 0.4 1.0 S4 A:SF41201 2.3 0.9 1.0 S1 A:SF41201 2.3 0.4 1.0 SG A:CYS689 2.3 0.5 1.0 FE1 A:SF41201 2.7 0.5 1.0 FE3 A:SF41201 2.7 91.2 1.0 FE4 A:SF41201 2.7 0.8 1.0 CB A:CYS689 3.6 0.7 1.0 N A:CYS689 3.6 0.8 1.0 N A:ASN690 3.7 0.0 1.0 S2 A:SF41201 3.9 91.1 1.0 CA A:CYS689 3.9 0.0 1.0 N A:GLN691 4.0 0.9 1.0 C A:CYS689 4.1 0.1 1.0 CD A:PRO753 4.2 0.4 1.0 CA A:ASN690 4.6 0.1 1.0 CG1 A:ILE687 4.6 0.9 1.0 CB A:GLN691 4.7 0.7 1.0 SG A:CYS752 4.7 0.8 1.0 SG A:CYS686 4.7 0.1 1.0 SG A:CYS692 4.7 0.3 1.0 N A:GLN688 4.7 0.4 1.0 N A:CYS692 4.8 0.3 1.0 C A:ASN690 4.8 0.0 1.0 C A:GLN688 4.8 0.9 1.0 CA A:GLN691 4.9 0.3 1.0 CG A:PRO753 5.0 0.9 1.0

Iron binding site 3 out of 36 in the Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1201 b:91.2 occ:1.00 FE3 A:SF41201 0.0 91.2 1.0 S1 A:SF41201 2.3 0.4 1.0 S4 A:SF41201 2.3 0.9 1.0 S2 A:SF41201 2.3 91.1 1.0 SG A:CYS692 2.3 0.3 1.0 FE1 A:SF41201 2.7 0.5 1.0 FE2 A:SF41201 2.7 0.9 1.0 FE4 A:SF41201 2.7 0.8 1.0 CB A:CYS692 3.3 0.2 1.0 N A:CYS692 3.8 0.3 1.0 S3 A:SF41201 3.9 0.4 1.0 CD1 A:ILE735 4.1 0.9 1.0 CG1 A:ILE735 4.2 1.0 1.0 CA A:CYS692 4.2 0.6 1.0 N A:GLN691 4.6 0.9 1.0 CD1 A:LEU759 4.6 0.5 1.0 N A:ASN690 4.6 0.0 1.0 CG2 A:ILE735 4.7 0.8 1.0 SG A:CYS689 4.7 0.5 1.0 CA A:ASN690 4.7 0.1 1.0 SG A:CYS686 4.8 0.1 1.0 SG A:CYS752 4.8 0.8 1.0 C A:ASN690 4.9 0.0 1.0 C A:GLN691 5.0 0.3 1.0 CB A:ILE735 5.0 0.5 1.0

Iron binding site 4 out of 36 in the Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1201 b:0.8 occ:1.00 FE4 A:SF41201 0.0 0.8 1.0 S1 A:SF41201 2.3 0.4 1.0 SG A:CYS752 2.3 0.8 1.0 S3 A:SF41201 2.3 0.4 1.0 S2 A:SF41201 2.3 91.1 1.0 FE2 A:SF41201 2.7 0.9 1.0 FE3 A:SF41201 2.7 91.2 1.0 FE1 A:SF41201 2.7 0.5 1.0 CB A:CYS752 3.4 0.9 1.0 S4 A:SF41201 3.9 0.9 1.0 CA A:CYS752 3.9 0.7 1.0 CB A:ALA758 4.0 0.6 1.0 CD A:PRO753 4.4 0.4 1.0 C A:CYS752 4.7 0.6 1.0 SG A:CYS689 4.7 0.5 1.0 CG A:LEU759 4.7 0.5 1.0 CD1 A:LEU759 4.8 0.5 1.0 SG A:CYS692 4.8 0.3 1.0 N A:PRO753 4.8 0.7 1.0 SG A:CYS686 4.8 0.1 1.0

Iron binding site 5 out of 36 in the Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1202 b:76.7 occ:1.00 FE1 A:SF41202 0.0 76.7 1.0 S3 A:SF41202 2.3 97.2 1.0 S4 A:SF41202 2.3 88.6 1.0 S2 A:SF41202 2.3 0.8 1.0 SG A:CYS696 2.3 94.5 1.0 FE2 A:SF41202 2.7 74.6 1.0 FE4 A:SF41202 2.7 81.9 1.0 FE3 A:SF41202 2.7 74.1 1.0 CB A:CYS696 3.4 95.1 1.0 S1 A:SF41202 3.9 0.1 1.0 CA A:CYS696 3.9 94.4 1.0 CG2 A:ILE701 4.1 94.7 1.0 CD A:PRO697 4.1 91.1 1.0 CB A:ALA700 4.2 92.2 1.0 C A:CYS696 4.6 91.1 1.0 N A:PRO697 4.6 90.6 1.0 N A:ALA700 4.7 96.4 1.0 SG A:CYS748 4.7 1.0 1.0 SG A:CYS745 4.7 0.2 1.0 SG A:CYS742 4.8 0.7 1.0 N A:ILE701 4.8 92.0 1.0 CA A:ALA700 4.9 93.3 1.0 CB A:ILE701 4.9 94.4 1.0

Iron binding site 6 out of 36 in the Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1202 b:74.6 occ:1.00 FE2 A:SF41202 0.0 74.6 1.0 S4 A:SF41202 2.3 88.6 1.0 S3 A:SF41202 2.3 97.2 1.0 SG A:CYS742 2.3 0.7 1.0 S1 A:SF41202 2.3 0.1 1.0 FE1 A:SF41202 2.7 76.7 1.0 FE3 A:SF41202 2.7 74.1 1.0 FE4 A:SF41202 2.7 81.9 1.0 CB A:CYS742 3.5 0.2 1.0 S2 A:SF41202 3.9 0.8 1.0 N A:GLY744 3.9 0.8 1.0 N A:THR743 4.0 0.0 1.0 CD A:PRO679 4.0 96.6 1.0 CA A:CYS742 4.1 99.3 1.0 C A:CYS742 4.5 0.8 1.0 CA A:GLY744 4.5 0.3 1.0 CG A:PRO679 4.5 96.7 1.0 N A:CYS745 4.5 0.2 1.0 CB A:ALA700 4.7 92.2 1.0 OG1 A:THR743 4.8 0.5 1.0 SG A:CYS696 4.8 94.5 1.0 C A:THR743 4.8 0.0 1.0 SG A:CYS748 4.9 1.0 1.0 SG A:CYS745 4.9 0.2 1.0 CA A:THR743 4.9 0.3 1.0 CG2 A:VAL737 5.0 92.1 1.0 C A:GLY744 5.0 0.5 1.0

Iron binding site 7 out of 36 in the Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1202 b:74.1 occ:1.00 FE3 A:SF41202 0.0 74.1 1.0 S2 A:SF41202 2.3 0.8 1.0 S4 A:SF41202 2.3 88.6 1.0 S1 A:SF41202 2.3 0.1 1.0 SG A:CYS745 2.3 0.2 1.0 FE4 A:SF41202 2.7 81.9 1.0 FE1 A:SF41202 2.7 76.7 1.0 FE2 A:SF41202 2.7 74.6 1.0 CB A:CYS745 3.6 0.1 1.0 N A:GLY746 3.6 0.4 1.0 N A:CYS745 3.6 0.2 1.0 S3 A:SF41202 3.9 97.2 1.0 CA A:CYS745 4.0 0.3 1.0 N A:ASN747 4.1 0.5 1.0 CD A:PRO697 4.2 91.1 1.0 C A:CYS745 4.2 0.9 1.0 OG1 A:THR743 4.3 0.5 1.0 CA A:GLY746 4.5 0.0 1.0 C A:GLY744 4.7 0.5 1.0 N A:GLY744 4.7 0.8 1.0 SG A:CYS748 4.7 1.0 1.0 SG A:CYS742 4.7 0.7 1.0 N A:CYS748 4.8 0.1 1.0 SG A:CYS696 4.8 94.5 1.0 C A:GLY746 4.8 0.5 1.0 CB A:ASN747 4.8 0.0 1.0 CA A:ASN747 5.0 0.4 1.0 OD1 A:ASN747 5.0 0.1 1.0

Iron binding site 8 out of 36 in the Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1202 b:81.9 occ:1.00 FE4 A:SF41202 0.0 81.9 1.0 S2 A:SF41202 2.3 0.8 1.0 SG A:CYS748 2.3 1.0 1.0 S1 A:SF41202 2.3 0.1 1.0 S3 A:SF41202 2.3 97.2 1.0 FE3 A:SF41202 2.7 74.1 1.0 FE1 A:SF41202 2.7 76.7 1.0 FE2 A:SF41202 2.7 74.6 1.0 CB A:CYS748 3.3 0.9 1.0 CG A:PRO679 3.9 96.7 1.0 N A:CYS748 3.9 0.1 1.0 S4 A:SF41202 3.9 88.6 1.0 CD A:PRO679 4.1 96.6 1.0 CA A:CYS748 4.2 0.6 1.0 CG2 A:ILE701 4.5 94.7 1.0 N A:ASN747 4.7 0.5 1.0 CB A:PRO679 4.7 99.1 1.0 N A:GLY746 4.7 0.4 1.0 SG A:CYS745 4.7 0.2 1.0 SG A:CYS696 4.8 94.5 1.0 SG A:CYS742 4.8 0.7 1.0 CE A:MET761 4.9 0.2 1.0 CA A:GLY746 4.9 0.0 1.0

Iron binding site 9 out of 36 in the Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1203 b:89.7 occ:1.00 FE1 A:SF41203 0.0 89.7 1.0 SG A:CYS809 2.3 88.4 1.0 S2 A:SF41203 2.3 74.2 1.0 S3 A:SF41203 2.3 67.2 1.0 S4 A:SF41203 2.3 60.7 1.0 FE4 A:SF41203 2.7 81.6 1.0 FE3 A:SF41203 2.7 84.7 1.0 FE2 A:SF41203 2.7 73.5 1.0 CB A:CYS809 3.1 89.9 1.0 N A:CYS809 3.8 86.9 1.0 S1 A:SF41203 3.9 68.9 1.0 CA A:CYS809 4.1 89.6 1.0 CG1 A:ILE1076 4.4 79.0 1.0 CD1 A:ILE1076 4.4 78.1 1.0 CE A:LYS456 4.6 0.7 1.0 CB A:LYS456 4.6 0.1 1.0 CG A:LYS456 4.6 0.3 1.0 SG A:CYS812 4.7 87.7 1.0 SG A:CYS1075 4.7 86.3 1.0 SG A:CYS837 4.8 78.1 1.0 CG2 A:ILE1076 4.8 80.4 1.0 CB A:CYS812 4.9 89.6 1.0

Iron binding site 10 out of 36 in the Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Pyruvate:Ferredoxin Oxidoreductase From Moorella Thermoacetica with Coenzyme A Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1203 b:73.5 occ:1.00 FE2 A:SF41203 0.0 73.5 1.0 SG A:CYS812 2.3 87.7 1.0 S1 A:SF41203 2.3 68.9 1.0 S4 A:SF41203 2.3 60.7 1.0 S3 A:SF41203 2.3 67.2 1.0 FE1 A:SF41203 2.7 89.7 1.0 FE3 A:SF41203 2.7 84.7 1.0 FE4 A:SF41203 2.7 81.6 1.0 CB A:CYS812 3.3 89.6 1.0 S2 A:SF41203 3.9 74.2 1.0 CA A:CYS812 4.1 92.8 1.0 N A:CYS809 4.6 86.9 1.0 N A:GLY813 4.6 88.3 1.0 CG A:GLU814 4.7 77.8 1.0 SG A:CYS809 4.7 88.4 1.0 CB A:ALA808 4.7 86.1 1.0 CB A:CYS809 4.7 89.9 1.0 CD A:GLU814 4.8 77.1 1.0 OE1 A:GLU814 4.8 76.3 1.0 C A:CYS812 4.8 91.5 1.0 SG A:CYS837 4.8 78.1 1.0 CB A:GLU814 4.8 76.6 1.0 SG A:CYS1075 4.9 86.3 1.0 N A:GLU814 5.0 80.3 1.0

P.Y.Chen, H.Aman, M.Can, S.W.Ragsdale, C.L.Drennan. Binding Site For Coenzyme A Revealed in the Structure of Pyruvate:Ferredoxin Oxidoreductase Frommoorella Thermoacetica. Proc. Natl. Acad. Sci. V. 115 3846 2018U.S.A..
ISSN: ESSN 1091-6490
PubMed: 29581263
DOI: 10.1073/PNAS.1722329115