Iron in PDB 6x5k: Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster

All present enzymatic activity of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster:
1.2.7.4; 2.3.1.169;

The structure of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster, PDB code: 6x5k was solved by S.E.Cohen, E.C.Wittenborn, R.Hendrickson, C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.63 / 2.47
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	99.729, 137.383, 141.867, 101.82, 109.08, 103.66
R / Rfree (%)	20.3 / 23.4

The structure of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster also contains other interesting chemical elements:

Nickel	(Ni)	12 atoms
Magnesium	(Mg)	1 atom

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 Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster (pdb code 6x5k). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 56 binding sites of Iron where determined in the Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster, PDB code: 6x5k:
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 Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:27.4 occ:1.00 FE1 A:SF4701 0.0 27.4 1.0 SG B:CYS67 2.3 32.8 1.0 S2 A:SF4701 2.3 21.3 1.0 S4 A:SF4701 2.3 28.0 1.0 S3 A:SF4701 2.3 24.9 1.0 FE3 A:SF4701 2.7 26.3 1.0 FE4 A:SF4701 2.7 29.0 1.0 FE2 A:SF4701 2.7 25.2 1.0 CB B:CYS67 3.3 27.4 1.0 S1 A:SF4701 3.9 26.4 1.0 NE B:ARG69 4.4 33.4 1.0 NE A:ARG69 4.5 37.0 1.0 SG B:CYS59 4.6 31.3 1.0 CA B:CYS67 4.7 22.7 1.0 SG A:CYS59 4.7 25.2 1.0 SG A:CYS67 4.8 32.6 1.0 NH2 A:ARG69 4.8 36.3 1.0 CB A:CYS59 4.9 22.4 1.0 CD B:ARG69 5.0 26.5 1.0 N B:GLY62 5.0 32.6 1.0

Iron binding site 2 out of 56 in the Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:25.2 occ:1.00 FE2 A:SF4701 0.0 25.2 1.0 SG A:CYS59 2.3 25.2 1.0 S1 A:SF4701 2.3 26.4 1.0 S4 A:SF4701 2.3 28.0 1.0 S3 A:SF4701 2.3 24.9 1.0 FE4 A:SF4701 2.7 29.0 1.0 FE3 A:SF4701 2.7 26.3 1.0 FE1 A:SF4701 2.7 27.4 1.0 CB A:CYS59 3.3 22.4 1.0 S2 A:SF4701 3.9 21.3 1.0 H42 A:PGE704 3.9 52.4 1.0 N A:GLY62 4.2 28.2 1.0 H5 A:PGE704 4.2 48.6 1.0 CB A:ILE61 4.7 30.4 1.0 CA A:GLY62 4.7 29.0 1.0 CA A:CYS59 4.7 25.0 1.0 SG B:CYS67 4.8 32.8 1.0 SG A:CYS67 4.8 32.6 1.0 SG B:CYS59 4.8 31.3 1.0 CB A:CYS67 5.0 30.8 1.0

Iron binding site 3 out of 56 in the Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:26.3 occ:1.00 FE3 A:SF4701 0.0 26.3 1.0 SG A:CYS67 2.3 32.6 1.0 S1 A:SF4701 2.3 26.4 1.0 S2 A:SF4701 2.3 21.3 1.0 S4 A:SF4701 2.3 28.0 1.0 FE1 A:SF4701 2.7 27.4 1.0 FE4 A:SF4701 2.7 29.0 1.0 FE2 A:SF4701 2.7 25.2 1.0 CB A:CYS67 3.2 30.8 1.0 S3 A:SF4701 3.9 24.9 1.0 NE B:ARG69 4.4 33.4 1.0 NE A:ARG69 4.5 37.0 1.0 NH2 B:ARG69 4.6 42.2 1.0 CA A:CYS67 4.6 27.4 1.0 SG B:CYS67 4.7 32.8 1.0 SG B:CYS59 4.7 31.3 1.0 SG A:CYS59 4.8 25.2 1.0 CB B:CYS59 4.9 30.8 1.0 CZ B:ARG69 4.9 41.0 1.0 CD A:ARG69 4.9 34.0 1.0 N A:GLY62 5.0 28.2 1.0

Iron binding site 4 out of 56 in the Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:29.0 occ:1.00 FE4 A:SF4701 0.0 29.0 1.0 SG B:CYS59 2.3 31.3 1.0 S3 A:SF4701 2.3 24.9 1.0 S1 A:SF4701 2.3 26.4 1.0 S2 A:SF4701 2.3 21.3 1.0 FE3 A:SF4701 2.7 26.3 1.0 FE1 A:SF4701 2.7 27.4 1.0 FE2 A:SF4701 2.7 25.2 1.0 CB B:CYS59 3.1 30.8 1.0 S4 A:SF4701 3.9 28.0 1.0 H42 A:PGE704 4.4 52.4 1.0 N B:GLY62 4.4 32.6 1.0 CA B:CYS59 4.6 28.1 1.0 SG A:CYS67 4.6 32.6 1.0 CB B:ILE61 4.7 35.9 1.0 SG A:CYS59 4.8 25.2 1.0 SG B:CYS67 4.8 32.8 1.0 CA B:GLY62 4.9 29.9 1.0

Iron binding site 5 out of 56 in the Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe702 b:26.6 occ:1.00 FE1 A:SF4702 0.0 26.6 1.0 SG A:CYS76 2.3 24.7 1.0 S3 A:SF4702 2.3 29.0 1.0 S4 A:SF4702 2.3 27.1 1.0 S2 A:SF4702 2.3 25.3 1.0 FE2 A:SF4702 2.7 24.8 1.0 FE3 A:SF4702 2.7 26.9 1.0 FE4 A:SF4702 2.7 31.8 1.0 CB A:CYS76 3.2 24.5 1.0 S1 A:SF4702 3.9 27.2 1.0 N A:ILE89 4.2 25.4 1.0 N A:CYS76 4.3 25.1 1.0 CA A:CYS76 4.4 23.5 1.0 CA A:GLY74 4.4 26.5 1.0 N A:GLY74 4.5 27.8 1.0 SG A:CYS68 4.6 24.5 1.0 CB A:ILE89 4.6 26.4 1.0 CB A:CYS68 4.6 25.0 1.0 SG A:CYS71 4.7 26.6 1.0 CA A:GLY88 4.7 25.4 1.0 O A:CYS68 4.7 37.6 1.0 SG A:CYS90 4.7 31.2 1.0 CG1 A:ILE89 4.8 28.3 1.0 N A:CYS90 4.9 26.3 1.0 C A:ALA73 4.9 31.8 1.0 C A:GLY88 4.9 27.8 1.0 CA A:ILE89 5.0 26.4 1.0 CB A:ALA73 5.0 24.4 1.0

Iron binding site 6 out of 56 in the Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe702 b:24.8 occ:1.00 FE2 A:SF4702 0.0 24.8 1.0 SG A:CYS68 2.3 24.5 1.0 S1 A:SF4702 2.3 27.2 1.0 S3 A:SF4702 2.3 29.0 1.0 S4 A:SF4702 2.3 27.1 1.0 FE3 A:SF4702 2.7 26.9 1.0 FE4 A:SF4702 2.7 31.8 1.0 FE1 A:SF4702 2.7 26.6 1.0 CB A:CYS68 3.2 25.0 1.0 NH1 A:ARG100 3.6 32.4 1.0 S2 A:SF4702 3.9 25.3 1.0 N A:PHE70 4.1 24.6 1.0 C A:CYS68 4.3 33.1 1.0 CA A:CYS68 4.4 28.9 1.0 CB A:PHE70 4.4 21.4 1.0 O A:CYS68 4.4 37.6 1.0 N A:ARG69 4.6 29.8 1.0 CZ A:ARG100 4.6 28.3 1.0 N A:CYS71 4.6 19.3 1.0 CA A:PHE70 4.7 22.8 1.0 SG A:CYS76 4.7 24.7 1.0 SG A:CYS90 4.8 31.2 1.0 SG A:CYS71 4.8 26.6 1.0 CB A:CYS76 4.9 24.5 1.0 C A:PHE70 4.9 25.7 1.0

Iron binding site 7 out of 56 in the Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe702 b:26.9 occ:1.00 FE3 A:SF4702 0.0 26.9 1.0 SG A:CYS71 2.3 26.6 1.0 S4 A:SF4702 2.3 27.1 1.0 S1 A:SF4702 2.3 27.2 1.0 S2 A:SF4702 2.3 25.3 1.0 FE2 A:SF4702 2.7 24.8 1.0 FE4 A:SF4702 2.7 31.8 1.0 FE1 A:SF4702 2.7 26.6 1.0 CB A:CYS71 3.4 24.2 1.0 N A:CYS71 3.8 19.3 1.0 S3 A:SF4702 3.9 29.0 1.0 CA A:CYS71 4.0 21.6 1.0 CG A:MET221 4.2 29.4 1.0 O A:CYS71 4.3 23.3 1.0 C A:CYS71 4.3 24.9 1.0 CB A:ALA73 4.4 24.4 1.0 C A:PHE70 4.5 25.7 1.0 CB A:MET221 4.5 28.7 1.0 N A:GLY74 4.6 27.8 1.0 SG A:CYS90 4.6 31.2 1.0 CE B:MET584 4.7 37.0 1.0 SG A:CYS76 4.8 24.7 1.0 SG A:CYS68 4.8 24.5 1.0 N A:ALA73 4.8 29.1 1.0 N A:PHE70 4.9 24.6 1.0 CA A:ALA73 5.0 28.1 1.0

Iron binding site 8 out of 56 in the Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe702 b:31.8 occ:1.00 FE4 A:SF4702 0.0 31.8 1.0 SG A:CYS90 2.3 31.2 1.0 S1 A:SF4702 2.3 27.2 1.0 S3 A:SF4702 2.3 29.0 1.0 S2 A:SF4702 2.3 25.3 1.0 FE2 A:SF4702 2.7 24.8 1.0 FE3 A:SF4702 2.7 26.9 1.0 FE1 A:SF4702 2.7 26.6 1.0 CB A:CYS90 3.4 28.0 1.0 S4 A:SF4702 3.9 27.1 1.0 N A:CYS90 3.9 26.3 1.0 NH1 A:ARG100 4.0 32.4 1.0 CG A:MET221 4.2 29.4 1.0 CA A:CYS90 4.3 29.4 1.0 CB A:ALA92 4.6 25.2 1.0 SG A:CYS71 4.6 26.6 1.0 N A:ILE89 4.7 25.4 1.0 SG A:CYS76 4.7 24.7 1.0 SG A:CYS68 4.7 24.5 1.0 CA A:GLY88 4.9 25.4 1.0 CZ A:ARG100 4.9 28.3 1.0 CB A:MET221 4.9 28.7 1.0 C A:GLY88 5.0 27.8 1.0 NH2 A:ARG100 5.0 29.3 1.0

Iron binding site 9 out of 56 in the Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe703 b:47.5 occ:1.00 FE1 A:XCC703 0.0 47.5 1.0 SG A:CYS355 2.3 36.3 1.0 S4 A:XCC703 2.3 61.0 1.0 S2 A:XCC703 2.3 52.5 1.0 S3 A:XCC703 2.3 44.0 1.0 FE3 A:XCC703 2.7 63.8 1.0 FE4 A:XCC703 2.7 55.8 1.0 CB A:CYS355 3.2 35.4 1.0 FE2 A:XCC703 3.3 51.5 1.0 NI A:XCC703 3.5 69.0 1.0 S1 A:XCC703 3.6 56.1 1.0 CE1 A:HIS283 3.8 51.4 1.0 NE2 A:HIS283 3.8 50.6 1.0 NZ A:LYS587 4.1 31.3 1.0 OG A:SER585 4.6 29.4 1.0 CE A:LYS587 4.6 34.0 1.0 CA A:CYS355 4.6 34.1 1.0 SG A:CYS470 4.7 39.3 1.0 CB A:SER585 4.8 30.3 1.0 SG A:CYS316 4.9 47.3 1.0 SG A:CYS500 4.9 43.6 1.0 CD1 A:PHE334 5.0 29.7 1.0

Iron binding site 10 out of 56 in the Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Crystal Structure of Codh/Acs with Carbon Monoxide Bound to the A- Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe703 b:51.5 occ:1.00 FE2 A:XCC703 0.0 51.5 1.0 NE2 A:HIS283 2.0 50.6 1.0 S3 A:XCC703 2.2 44.0 1.0 SG A:CYS317 2.3 44.3 1.0 CD2 A:HIS283 2.9 49.8 1.0 NI A:XCC703 2.9 69.0 1.0 SG A:CYS550 2.9 50.6 0.7 CE1 A:HIS283 3.0 51.4 1.0 FE1 A:XCC703 3.3 47.5 1.0 SG A:CYS550 3.3 45.6 0.3 S4 A:XCC703 3.6 61.0 1.0 CB A:CYS317 3.6 43.6 1.0 CB A:CYS550 3.7 45.0 0.3 CB A:CYS550 3.7 44.9 0.7 NZ A:LYS587 3.7 31.3 1.0 S1 A:XCC703 3.8 56.1 1.0 FE4 A:XCC703 4.0 55.8 1.0 CG A:HIS283 4.0 48.2 1.0 ND1 A:HIS283 4.0 50.4 1.0 O A:HOH873 4.5 39.1 1.0 FE3 A:XCC703 4.5 63.8 1.0 N A:CYS317 4.6 39.4 1.0 CE A:LYS587 4.6 34.0 1.0 CA A:CYS317 4.7 41.9 1.0 SG A:CYS355 4.7 36.3 1.0 N A:CYS550 4.7 40.9 0.3 N A:CYS550 4.7 40.9 0.7 CA A:CYS550 4.8 41.8 0.3 CA A:CYS550 4.9 41.7 0.7

S.E.Cohen, M.Can, E.C.Wittenborn, R.A.Hendrickson, S.W.Ragsdale, C.L.Drennan. Crystallographic Characterization of the Carbonylated A-Cluster in Carbon Monoxide Dehydrogenase/Acetyl-Coa Synthase Acs Catalysis V. 10 9741 2020.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.0C03033