Iron in PDB 1oao: Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase

All present enzymatic activity of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase:
1.2.7.4; 1.2.99.2; 2.3.1.169;

The structure of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase, PDB code: 1oao was solved by C.Darnault, A.Volbeda, E.J.Kim, P.Legrand, X.Vernede, P.A.Lindahl, J.C.Fontecilla-Camps, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	244.570, 81.890, 167.220, 90.00, 96.19, 90.00
R / Rfree (%)	14.7 / 17.9

The structure of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase also contains other interesting chemical elements:

Nickel	(Ni)	6 atoms
Zinc	(Zn)	1 atom

Pages:

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

Binding sites:

The binding sites of Iron atom in the Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase (pdb code 1oao). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 30 binding sites of Iron where determined in the Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase, PDB code: 1oao:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 30 in the Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1676 b:8.7 occ:1.00 FE1 A:SF41676 0.0 8.7 1.0 SG A:CYS76 2.3 9.4 1.0 S3 A:SF41676 2.3 7.0 1.0 S4 A:SF41676 2.3 8.2 1.0 S2 A:SF41676 2.3 7.8 1.0 FE3 A:SF41676 2.7 9.1 1.0 FE2 A:SF41676 2.7 8.7 1.0 FE4 A:SF41676 2.7 8.8 1.0 CB A:CYS76 3.2 9.5 1.0 S1 A:SF41676 3.9 7.2 1.0 N A:ILE89 4.0 6.9 1.0 CA A:CYS76 4.4 9.0 1.0 CA A:GLY74 4.4 9.3 1.0 N A:CYS76 4.4 7.9 1.0 N A:GLY74 4.5 9.8 1.0 CA A:GLY88 4.5 7.4 1.0 CB A:CYS68 4.6 7.3 1.0 CB A:ILE89 4.6 5.2 1.0 SG A:CYS68 4.6 8.5 1.0 O A:CYS68 4.7 8.0 1.0 SG A:CYS71 4.7 7.8 1.0 C A:GLY88 4.7 7.8 1.0 SG A:CYS90 4.8 9.2 1.0 N A:CYS90 4.8 5.9 1.0 CA A:ILE89 4.9 6.3 1.0 C A:ALA73 4.9 9.7 1.0 CB A:ALA73 4.9 7.8 1.0

Iron binding site 2 out of 30 in the Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1676 b:8.7 occ:1.00 FE2 A:SF41676 0.0 8.7 1.0 SG A:CYS71 2.3 7.8 1.0 S4 A:SF41676 2.3 8.2 1.0 S3 A:SF41676 2.3 7.0 1.0 S1 A:SF41676 2.3 7.2 1.0 FE1 A:SF41676 2.7 8.7 1.0 FE3 A:SF41676 2.8 9.1 1.0 FE4 A:SF41676 2.8 8.8 1.0 CB A:CYS71 3.3 8.8 1.0 N A:CYS71 3.7 9.3 1.0 CA A:CYS71 3.9 8.7 1.0 S2 A:SF41676 3.9 7.8 1.0 CG A:MET221 4.1 6.0 1.0 C A:CYS71 4.2 9.6 1.0 O A:CYS71 4.3 9.2 1.0 CB A:ALA73 4.4 7.8 1.0 CB A:MET221 4.5 7.7 1.0 C A:PHE70 4.5 8.8 1.0 N A:GLY74 4.5 9.8 1.0 N A:ALA73 4.7 8.8 1.0 CE B:MET584 4.7 8.8 1.0 SG A:CYS90 4.8 9.2 1.0 SG A:CYS76 4.8 9.4 1.0 N A:PHE70 4.9 8.0 1.0 SG A:CYS68 4.9 8.5 1.0 CA A:ALA73 4.9 8.8 1.0 C A:ALA73 5.0 9.7 1.0

Iron binding site 3 out of 30 in the Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1676 b:9.1 occ:1.00 FE3 A:SF41676 0.0 9.1 1.0 S2 A:SF41676 2.3 7.8 1.0 S1 A:SF41676 2.3 7.2 1.0 SG A:CYS68 2.3 8.5 1.0 S4 A:SF41676 2.4 8.2 1.0 FE1 A:SF41676 2.7 8.7 1.0 FE4 A:SF41676 2.7 8.8 1.0 FE2 A:SF41676 2.8 8.7 1.0 CB A:CYS68 3.2 7.3 1.0 NH1 A:ARG100 3.6 9.4 1.0 S3 A:SF41676 3.9 7.0 1.0 N A:PHE70 4.0 8.0 1.0 C A:CYS68 4.2 7.6 1.0 O A:CYS68 4.3 8.0 1.0 CA A:CYS68 4.3 8.2 1.0 CB A:PHE70 4.3 8.4 1.0 N A:CYS71 4.5 9.3 1.0 CZ A:ARG100 4.6 11.2 1.0 CA A:PHE70 4.6 9.1 1.0 N A:ARG69 4.6 8.0 1.0 SG A:CYS76 4.7 9.4 1.0 CB A:CYS76 4.8 9.5 1.0 C A:PHE70 4.9 8.8 1.0 SG A:CYS90 4.9 9.2 1.0 SG A:CYS71 4.9 7.8 1.0

Iron binding site 4 out of 30 in the Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1676 b:8.8 occ:1.00 FE4 A:SF41676 0.0 8.8 1.0 S3 A:SF41676 2.3 7.0 1.0 SG A:CYS90 2.3 9.2 1.0 S2 A:SF41676 2.3 7.8 1.0 S1 A:SF41676 2.3 7.2 1.0 FE3 A:SF41676 2.7 9.1 1.0 FE1 A:SF41676 2.7 8.7 1.0 FE2 A:SF41676 2.8 8.7 1.0 CB A:CYS90 3.3 5.9 1.0 N A:CYS90 3.9 5.9 1.0 S4 A:SF41676 4.0 8.2 1.0 NH1 A:ARG100 4.1 9.4 1.0 CG A:MET221 4.1 6.0 1.0 CA A:CYS90 4.2 6.8 1.0 CB A:ALA92 4.4 8.4 1.0 O A:HOH2154 4.4 8.3 1.0 N A:ILE89 4.6 6.9 1.0 SG A:CYS71 4.7 7.8 1.0 SG A:CYS76 4.7 9.4 1.0 SG A:CYS68 4.8 8.5 1.0 CB A:MET221 4.9 7.7 1.0 CA A:GLY88 4.9 7.4 1.0 C A:GLY88 4.9 7.8 1.0 CZ A:ARG100 4.9 11.2 1.0 NH2 A:ARG100 4.9 8.5 1.0

Iron binding site 5 out of 30 in the Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1677 b:24.4 occ:0.70 FE1 A:XCC1677 0.0 24.4 0.7 FE A:FE21700 1.6 22.5 0.3 NE2 A:HIS283 2.1 20.3 1.0 SG A:CYS317 2.2 17.6 1.0 S4 A:XCC1677 2.2 17.7 0.8 CE1 A:HIS283 3.0 19.5 1.0 CD2 A:HIS283 3.0 15.4 1.0 SG A:CYS550 3.1 14.5 0.5 CB A:CYS317 3.2 13.5 1.0 FE2 A:XCC1677 3.4 17.9 0.8 NI A:XCC1677 3.6 23.3 0.5 SG A:CYS316 3.6 11.4 0.2 NZ A:LYS587 3.7 21.2 1.0 FE3 A:XCC1677 3.8 18.3 0.8 S2 A:XCC1677 3.8 19.5 0.8 CB A:CYS550 3.9 11.0 0.2 CB A:CYS550 3.9 11.0 0.5 CB A:CYS550 3.9 10.9 0.2 SG A:CYS550 4.0 13.0 0.2 N A:CYS317 4.0 10.6 1.0 S1 A:XCC1677 4.0 17.7 0.8 ND1 A:HIS283 4.0 19.4 1.0 CG A:HIS283 4.1 15.4 1.0 CA A:CYS317 4.1 11.7 1.0 O A:HOH2181 4.2 17.2 1.0 N A:CYS550 4.6 9.8 1.0 FE4 A:XCC1677 4.6 19.9 0.8 O A:HOH2273 4.8 16.6 1.0 CE A:LYS587 4.9 20.9 1.0 SG A:CYS355 4.9 17.0 1.0 CA A:CYS550 4.9 11.1 1.0

Iron binding site 6 out of 30 in the Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1677 b:17.9 occ:0.75 FE2 A:XCC1677 0.0 17.9 0.8 S3 A:XCC1677 2.3 17.5 0.8 S2 A:XCC1677 2.3 19.5 0.8 SG A:CYS355 2.3 17.0 1.0 S4 A:XCC1677 2.3 17.7 0.8 FE4 A:XCC1677 2.6 19.9 0.8 FE3 A:XCC1677 2.7 18.3 0.8 CB A:CYS355 3.2 14.0 1.0 FE1 A:XCC1677 3.4 24.4 0.7 NZ A:LYS587 3.7 21.2 1.0 NI A:XCC1677 3.7 23.3 0.5 S1 A:XCC1677 3.7 17.7 0.8 CE1 A:HIS283 3.8 19.5 1.0 SG A:CYS316 3.9 11.4 0.2 NE2 A:HIS283 3.9 20.3 1.0 CE A:LYS587 4.3 20.9 1.0 FE A:FE21700 4.4 22.5 0.3 CA A:CYS355 4.6 12.4 1.0 OG A:SER585 4.7 17.6 1.0 SG A:CYS470 4.7 21.4 1.0 CB A:SER585 4.9 13.7 1.0 SG A:CYS500 4.9 12.2 0.7 CB A:CYS470 4.9 19.6 1.0 CD1 A:PHE334 5.0 11.1 1.0

Iron binding site 7 out of 30 in the Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1677 b:18.3 occ:0.75 FE3 A:XCC1677 0.0 18.3 0.8 S4 A:XCC1677 2.3 17.7 0.8 S1 A:XCC1677 2.3 17.7 0.8 SG A:CYS500 2.3 12.2 0.7 S3 A:XCC1677 2.3 17.5 0.8 FE4 A:XCC1677 2.7 19.9 0.8 FE2 A:XCC1677 2.7 17.9 0.8 CB A:CYS500 3.2 11.3 1.0 FE1 A:XCC1677 3.8 24.4 0.7 N A:CYS500 3.8 9.7 1.0 SG A:CYS316 3.8 11.4 0.2 O A:HOH2181 3.9 17.2 1.0 NI A:XCC1677 3.9 23.3 0.5 CA A:CYS500 4.1 10.1 1.0 S2 A:XCC1677 4.1 19.5 0.8 CA A:CYS470 4.1 19.0 1.0 CB A:PHE334 4.2 9.0 1.0 CB A:CYS470 4.3 19.6 1.0 SG A:CYS316 4.4 12.6 0.8 SG A:CYS550 4.8 14.5 0.5 O A:GLY469 4.8 17.9 1.0 C A:GLY499 4.8 9.8 1.0 N A:CYS470 4.9 18.8 1.0 C A:GLY469 4.9 17.9 1.0 CG A:PHE334 4.9 11.3 1.0 SG A:CYS470 4.9 21.4 1.0 SG A:CYS355 5.0 17.0 1.0

Iron binding site 8 out of 30 in the Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1677 b:19.9 occ:0.75 FE4 A:XCC1677 0.0 19.9 0.8 S1 A:XCC1677 2.3 17.7 0.8 S3 A:XCC1677 2.3 17.5 0.8 S2 A:XCC1677 2.4 19.5 0.8 SG A:CYS470 2.5 21.4 1.0 FE2 A:XCC1677 2.6 17.9 0.8 NI A:XCC1677 2.7 23.3 0.5 FE3 A:XCC1677 2.7 18.3 0.8 CB A:CYS470 2.9 19.6 1.0 CA A:CYS470 3.3 19.0 1.0 C A:FOR1678 3.4 23.3 0.5 N A:CYS470 3.7 18.8 1.0 OG A:SER585 3.8 17.6 1.0 S4 A:XCC1677 4.0 17.7 0.8 C A:GLY469 4.1 17.9 1.0 O A:FOR1678 4.4 23.5 0.5 CA A:GLY469 4.5 17.6 1.0 SG A:CYS355 4.5 17.0 1.0 CB A:SER585 4.5 13.7 1.0 FE1 A:XCC1677 4.6 24.4 0.7 O A:GLY469 4.7 17.9 1.0 SG A:CYS550 4.7 14.5 0.5 C A:CYS470 4.8 19.4 1.0 SG A:CYS500 4.8 12.2 0.7 CB A:CYS500 5.0 11.3 1.0

Iron binding site 9 out of 30 in the Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1700 b:22.5 occ:0.30 FE1 A:XCC1677 1.6 24.4 0.7 NE2 A:HIS283 2.2 20.3 1.0 SG A:CYS550 2.4 13.0 0.2 SG A:CYS317 2.5 17.6 1.0 CD2 A:HIS283 2.6 15.4 1.0 SG A:CYS550 2.6 14.5 0.5 CB A:CYS550 2.7 11.0 0.2 CB A:CYS550 2.7 11.0 0.5 CB A:CYS550 2.7 10.9 0.2 CB A:CYS317 3.3 13.5 1.0 NZ A:LYS587 3.5 21.2 1.0 O A:HOH2273 3.5 16.6 1.0 CE1 A:HIS283 3.5 19.5 1.0 NI A:XCC1677 3.6 23.3 0.5 N A:CYS550 3.7 9.8 1.0 CA A:CYS550 3.8 11.1 1.0 S4 A:XCC1677 3.8 17.7 0.8 SG A:CYS550 3.9 13.8 0.2 CG A:HIS283 3.9 15.4 1.0 S2 A:XCC1677 4.0 19.5 0.8 ND1 A:HIS283 4.3 19.4 1.0 FE2 A:XCC1677 4.4 17.9 0.8 CE A:LYS587 4.5 20.9 1.0 CA A:CYS317 4.7 11.7 1.0 CD A:LYS587 4.7 19.0 1.0 S1 A:XCC1677 4.8 17.7 0.8 C A:CYS550 4.8 10.6 1.0 O A:HOH2189 4.8 22.5 1.0 C A:SER549 4.9 10.1 1.0 N A:CYS317 5.0 10.6 1.0 NE2 A:HIS113 5.0 14.4 1.0 N A:VAL551 5.0 9.4 1.0 C A:FOR1678 5.0 23.3 0.5

Iron binding site 10 out of 30 in the Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Nizn[FE4S4] and Nini[FE4S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1675 b:11.6 occ:1.00 FE1 B:SF41675 0.0 11.6 1.0 S2 B:SF41675 2.3 11.3 1.0 S4 B:SF41675 2.3 9.3 1.0 SG A:CYS59 2.3 13.6 1.0 S3 B:SF41675 2.3 10.8 1.0 FE4 B:SF41675 2.7 12.0 1.0 FE3 B:SF41675 2.7 11.8 1.0 FE2 B:SF41675 2.7 11.2 1.0 CB A:CYS59 3.2 12.5 1.0 S1 B:SF41675 3.9 10.8 1.0 N A:GLY62 4.2 12.9 1.0 CB A:ILE61 4.4 13.7 1.0 O B:HOH2069 4.6 22.2 1.0 CA A:CYS59 4.7 12.2 1.0 SG B:CYS67 4.7 12.4 1.0 CA A:GLY62 4.7 12.5 1.0 SG B:CYS59 4.8 12.1 1.0 SG A:CYS67 4.9 11.9 1.0 CG1 A:ILE61 4.9 16.6 1.0

C.Darnault, A.Volbeda, E.J.Kim, P.Legrand, X.Vernede, P.A.Lindahl, J.C.Fontecilla-Camps. Ni-Zn-[FE4-S4] and Ni-Ni-[FE4-S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase Nat.Struct.Biol. V. 10 271 2003.
ISSN: ISSN 1072-8368
PubMed: 12627225
DOI: 10.1038/NSB912