Iron in PDB 3i01: Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster.

All present enzymatic activity of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster.:
1.2.7.4; 1.2.99.2; 2.3.1.169;

The structure of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster., PDB code: 3i01 was solved by Y.Kung, T.I.Doukov, C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.96 / 2.15
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	99.651, 136.870, 140.864, 101.26, 109.11, 104.08
R / Rfree (%)	18.6 / 24.2

The structure of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster. also contains other interesting chemical elements:

Nickel	(Ni)	8 atoms
Copper	(Cu)	4 atoms
Sodium	(Na)	4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 56;

Binding sites:

The binding sites of Iron atom in the Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster. (pdb code 3i01). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 56 binding sites of Iron where determined in the Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster., PDB code: 3i01:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 56 in the Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe700 b:20.8 occ:1.00 FE1 A:SF4700 0.0 20.8 1.0 S2 A:SF4700 2.2 19.1 1.0 S4 A:SF4700 2.3 18.5 1.0 SG B:CYS67 2.4 20.1 1.0 S3 A:SF4700 2.4 17.7 1.0 FE3 A:SF4700 2.7 18.0 1.0 FE4 A:SF4700 2.7 19.9 1.0 FE2 A:SF4700 2.8 22.6 1.0 CB B:CYS67 3.1 12.1 1.0 S1 A:SF4700 3.9 19.7 1.0 NE A:ARG69 4.3 20.4 1.0 NE B:ARG69 4.4 24.8 1.0 CA B:CYS67 4.6 14.8 1.0 NH2 A:ARG69 4.7 16.5 1.0 SG A:CYS67 4.7 20.9 1.0 SG B:CYS59 4.8 20.2 1.0 SG A:CYS59 4.8 20.6 1.0 CD B:ARG69 4.8 21.5 1.0 CB A:CYS59 4.9 22.7 1.0 CZ A:ARG69 4.9 21.2 1.0 CA B:GLY62 5.0 22.9 1.0

Iron binding site 2 out of 56 in the Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe700 b:22.6 occ:1.00 FE2 A:SF4700 0.0 22.6 1.0 S1 A:SF4700 2.2 19.7 1.0 SG A:CYS59 2.3 20.6 1.0 S4 A:SF4700 2.3 18.5 1.0 S3 A:SF4700 2.4 17.7 1.0 FE3 A:SF4700 2.7 18.0 1.0 FE1 A:SF4700 2.8 20.8 1.0 FE4 A:SF4700 2.8 19.9 1.0 CB A:CYS59 3.2 22.7 1.0 S2 A:SF4700 3.9 19.1 1.0 N A:GLY62 4.3 23.0 1.0 CA A:CYS59 4.6 22.7 1.0 CB A:ILE61 4.7 22.1 1.0 SG A:CYS67 4.8 20.9 1.0 CA A:GLY62 4.8 21.2 1.0 SG B:CYS67 4.9 20.1 1.0 SG B:CYS59 4.9 20.2 1.0 CB A:CYS67 5.0 18.0 1.0

Iron binding site 3 out of 56 in the Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe700 b:18.0 occ:1.00 FE3 A:SF4700 0.0 18.0 1.0 S4 A:SF4700 2.2 18.5 1.0 S2 A:SF4700 2.3 19.1 1.0 SG A:CYS67 2.3 20.9 1.0 S1 A:SF4700 2.3 19.7 1.0 FE1 A:SF4700 2.7 20.8 1.0 FE2 A:SF4700 2.7 22.6 1.0 FE4 A:SF4700 2.8 19.9 1.0 CB A:CYS67 3.2 18.0 1.0 S3 A:SF4700 3.9 17.7 1.0 O A:HOH1466 4.0 24.6 1.0 NE B:ARG69 4.3 24.8 1.0 NE A:ARG69 4.4 20.4 1.0 CA A:CYS67 4.6 18.9 1.0 NH2 B:ARG69 4.7 26.6 1.0 SG B:CYS67 4.7 20.1 1.0 SG B:CYS59 4.8 20.2 1.0 SG A:CYS59 4.8 20.6 1.0 CB B:CYS59 4.9 21.7 1.0 CD A:ARG69 4.9 18.2 1.0 CZ B:ARG69 4.9 25.5 1.0

Iron binding site 4 out of 56 in the Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe700 b:19.9 occ:1.00 FE4 A:SF4700 0.0 19.9 1.0 SG B:CYS59 2.2 20.2 1.0 S3 A:SF4700 2.3 17.7 1.0 S2 A:SF4700 2.3 19.1 1.0 S1 A:SF4700 2.4 19.7 1.0 FE1 A:SF4700 2.7 20.8 1.0 FE3 A:SF4700 2.8 18.0 1.0 FE2 A:SF4700 2.8 22.6 1.0 CB B:CYS59 3.2 21.7 1.0 S4 A:SF4700 4.0 18.5 1.0 N B:GLY62 4.2 23.8 1.0 CA B:CYS59 4.6 22.4 1.0 CB B:ILE61 4.6 24.2 1.0 CA B:GLY62 4.6 22.9 1.0 SG A:CYS67 4.8 20.9 1.0 SG A:CYS59 4.9 20.6 1.0 SG B:CYS67 5.0 20.1 1.0

Iron binding site 5 out of 56 in the Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe750 b:18.2 occ:1.00 FE1 A:SF4750 0.0 18.2 1.0 S2 A:SF4750 2.3 17.6 1.0 S4 A:SF4750 2.3 17.9 1.0 SG A:CYS76 2.3 16.8 1.0 S3 A:SF4750 2.3 15.8 1.0 FE2 A:SF4750 2.7 17.2 1.0 FE4 A:SF4750 2.8 17.0 1.0 FE3 A:SF4750 2.8 18.0 1.0 CB A:CYS76 3.1 20.8 1.0 S1 A:SF4750 3.9 14.4 1.0 N A:ILE89 4.1 18.4 1.0 CA A:GLY74 4.3 20.7 1.0 N A:GLY74 4.4 20.2 1.0 CA A:CYS76 4.4 22.1 1.0 N A:CYS76 4.4 21.9 1.0 O A:CYS68 4.5 17.8 1.0 CA A:GLY88 4.6 19.5 1.0 CB A:CYS68 4.6 18.9 1.0 SG A:CYS68 4.6 15.8 1.0 CB A:ILE89 4.6 17.0 1.0 N A:CYS90 4.8 17.9 1.0 SG A:CYS90 4.8 17.0 1.0 C A:GLY88 4.8 20.9 1.0 SG A:CYS71 4.8 16.4 1.0 CA A:ILE89 4.8 18.2 1.0 CB A:ALA73 4.9 21.4 1.0 C A:ALA73 4.9 21.1 1.0

Iron binding site 6 out of 56 in the Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe750 b:17.2 occ:1.00 FE2 A:SF4750 0.0 17.2 1.0 S1 A:SF4750 2.2 14.4 1.0 SG A:CYS68 2.2 15.8 1.0 S3 A:SF4750 2.3 15.8 1.0 S4 A:SF4750 2.4 17.9 1.0 FE1 A:SF4750 2.7 18.2 1.0 FE4 A:SF4750 2.7 17.0 1.0 FE3 A:SF4750 2.8 18.0 1.0 CB A:CYS68 3.2 18.9 1.0 S2 A:SF4750 3.8 17.6 1.0 NH1 A:ARG100 3.9 15.3 1.0 N A:PHE70 4.1 16.8 1.0 O A:CYS68 4.2 17.8 1.0 C A:CYS68 4.2 17.6 1.0 CA A:CYS68 4.3 19.3 1.0 CB A:PHE70 4.4 16.9 1.0 CZ A:ARG100 4.5 14.4 1.0 N A:ARG69 4.6 17.4 1.0 N A:CYS71 4.6 13.2 1.0 CA A:PHE70 4.6 17.9 1.0 SG A:CYS76 4.7 16.8 1.0 CB A:CYS76 4.8 20.8 1.0 SG A:CYS90 4.9 17.0 1.0 SG A:CYS71 4.9 16.4 1.0 C A:PHE70 4.9 17.0 1.0

Iron binding site 7 out of 56 in the Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe750 b:18.0 occ:1.00 FE3 A:SF4750 0.0 18.0 1.0 SG A:CYS71 2.2 16.4 1.0 S4 A:SF4750 2.3 17.9 1.0 S1 A:SF4750 2.3 14.4 1.0 S2 A:SF4750 2.4 17.6 1.0 FE1 A:SF4750 2.8 18.2 1.0 FE4 A:SF4750 2.8 17.0 1.0 FE2 A:SF4750 2.8 17.2 1.0 CB A:CYS71 3.4 14.3 1.0 N A:CYS71 3.7 13.2 1.0 CA A:CYS71 3.9 15.0 1.0 S3 A:SF4750 4.0 15.8 1.0 C A:CYS71 4.2 17.6 1.0 O A:CYS71 4.2 17.0 1.0 CG A:MET221 4.2 15.0 1.0 CB A:ALA73 4.3 21.4 1.0 N A:GLY74 4.4 20.2 1.0 C A:PHE70 4.5 17.0 1.0 N A:ALA73 4.5 19.4 1.0 CB A:MET221 4.6 16.0 1.0 CE B:MET584 4.6 16.0 1.0 SG A:CYS90 4.8 17.0 1.0 CA A:ALA73 4.9 20.2 1.0 SG A:CYS68 4.9 15.8 1.0 SG A:CYS76 4.9 16.8 1.0 C A:ALA73 5.0 21.1 1.0 N A:MET72 5.0 18.3 1.0

Iron binding site 8 out of 56 in the Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe750 b:17.0 occ:1.00 FE4 A:SF4750 0.0 17.0 1.0 S3 A:SF4750 2.3 15.8 1.0 SG A:CYS90 2.3 17.0 1.0 S1 A:SF4750 2.3 14.4 1.0 S2 A:SF4750 2.3 17.6 1.0 FE2 A:SF4750 2.7 17.2 1.0 FE1 A:SF4750 2.8 18.2 1.0 FE3 A:SF4750 2.8 18.0 1.0 CB A:CYS90 3.5 16.2 1.0 S4 A:SF4750 3.9 17.9 1.0 N A:CYS90 3.9 17.9 1.0 NH1 A:ARG100 4.2 15.3 1.0 CG A:MET221 4.3 15.0 1.0 O A:HOH704 4.3 19.1 1.0 CA A:CYS90 4.3 18.2 1.0 CB A:ALA92 4.5 14.1 1.0 SG A:CYS68 4.7 15.8 1.0 NH2 A:ARG100 4.7 10.7 1.0 SG A:CYS71 4.7 16.4 1.0 N A:ILE89 4.7 18.4 1.0 CZ A:ARG100 4.7 14.4 1.0 SG A:CYS76 4.8 16.8 1.0 CA A:GLY88 4.9 19.5 1.0

Iron binding site 9 out of 56 in the Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe800 b:24.3 occ:1.00 FE1 A:XCC800 0.0 24.3 1.0 S3 A:XCC800 2.3 28.8 1.0 SG A:CYS355 2.3 21.6 1.0 S2 A:XCC800 2.4 20.5 1.0 S4 A:XCC800 2.4 24.7 1.0 FE3 A:XCC800 2.6 22.2 1.0 FE4 A:XCC800 2.8 24.1 1.0 CB A:CYS355 3.3 18.6 1.0 FE2 A:XCC800 3.3 29.5 1.0 NI A:XCC800 3.3 30.2 1.0 S1 A:XCC800 3.7 22.2 1.0 NZ A:LYS587 3.8 18.4 1.0 NE2 A:HIS283 4.0 20.6 1.0 O A:HOH1474 4.1 29.5 1.0 CE1 A:HIS283 4.1 19.8 1.0 CE A:LYS587 4.6 12.6 1.0 OG A:SER585 4.7 14.5 1.0 CA A:CYS355 4.7 19.5 1.0 CB A:SER585 4.7 17.5 1.0 SG A:CYS470 4.7 24.5 1.0 CE B:MET221 4.8 14.2 1.0 SG A:CYS500 4.9 22.6 1.0 CD1 A:PHE334 5.0 16.0 1.0

Iron binding site 10 out of 56 in the Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Native Structure of Bifunctional Carbon Monoxide Dehydrogenase/Acetyl- Coa Synthase From Moorella Thermoacetica, Water-Bound C-Cluster. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe800 b:29.5 occ:1.00 FE2 A:XCC800 0.0 29.5 1.0 O A:HOH1474 2.0 29.5 1.0 S3 A:XCC800 2.2 28.8 1.0 SG A:CYS317 2.3 25.7 1.0 NE2 A:HIS283 2.3 20.6 1.0 NI A:XCC800 2.8 30.2 1.0 CD2 A:HIS283 3.1 16.0 1.0 SG A:CYS550 3.1 26.2 1.0 FE1 A:XCC800 3.3 24.3 1.0 CE1 A:HIS283 3.4 19.8 1.0 CB A:CYS317 3.5 20.9 1.0 CB A:CYS550 3.6 22.4 1.0 NZ A:LYS587 3.6 18.4 1.0 S4 A:XCC800 3.7 24.7 1.0 FE4 A:XCC800 4.0 24.1 1.0 O A:HOH707 4.0 30.5 1.0 S1 A:XCC800 4.1 22.2 1.0 O A:HOH1440 4.1 25.6 1.0 N A:CYS317 4.3 21.1 1.0 CG A:HIS283 4.3 20.4 1.0 CA A:CYS317 4.4 21.1 1.0 ND1 A:HIS283 4.4 20.6 1.0 O A:HOH690 4.6 26.4 1.0 FE3 A:XCC800 4.6 22.2 1.0 N A:CYS550 4.6 21.7 1.0 SG A:CYS355 4.7 21.6 1.0 CA A:CYS550 4.8 22.2 1.0 CE A:LYS587 5.0 12.6 1.0

Y.Kung, T.I.Doukov, J.Seravalli, S.W.Ragsdale, C.L.Drennan. Crystallographic Snapshots of Cyanide- and Water-Bound C-Clusters From Bifunctional Carbon Monoxide Dehydrogenase/Acetyl-Coa Synthase. Biochemistry V. 48 7432 2009.
ISSN: ISSN 0006-2960
PubMed: 19583207
DOI: 10.1021/BI900574H