Iron in PDB 8bts: Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C

All present enzymatic activity of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C:
1.18.6.1;

The structure of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C, PDB code: 8bts was solved by T.Wagner, N.Maslac, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	95.50 / 3.03
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	148.392, 73.444, 211.253, 90, 104.76, 90
R / Rfree (%)	20.4 / 22.3

The structure of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C also contains other interesting chemical elements:

Molybdenum

(Mo)

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 - 60; Page 7, Binding sites: 61 - 64;

Binding sites:

The binding sites of Iron atom in the Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C (pdb code 8bts). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 64 binding sites of Iron where determined in the Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C, PDB code: 8bts:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 64 in the Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:12.6 occ:1.00 FE1 A:ICS602 0.0 12.6 1.0 SG A:CYS275 2.2 13.4 1.0 S2A A:ICS602 2.3 12.5 1.0 S4A A:ICS602 2.3 12.5 1.0 S1A A:ICS602 2.3 12.6 1.0 FE3 A:ICS602 2.6 12.5 1.0 FE4 A:ICS602 2.6 12.5 1.0 FE2 A:ICS602 2.7 12.4 1.0 CB A:CYS275 3.2 11.4 1.0 CX A:ICS602 3.4 12.4 1.0 OG A:SER278 4.0 15.5 1.0 CB A:LEU358 4.3 14.1 1.0 CA A:CYS275 4.4 11.1 1.0 CE2 A:TYR229 4.5 17.4 1.0 CB A:SER278 4.6 13.4 1.0 S5A A:ICS602 4.7 12.4 1.0 S2B A:ICS602 4.8 12.3 1.0 S3A A:ICS602 4.8 12.6 1.0 CD2 A:LEU358 4.8 16.1 1.0 CD2 A:TYR229 4.9 16.5 1.0 FE7 A:ICS602 5.0 12.4 1.0 FE6 A:ICS602 5.0 12.4 1.0 N A:SER278 5.0 11.9 1.0

Iron binding site 2 out of 64 in the Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:12.4 occ:1.00 FE2 A:ICS602 0.0 12.4 1.0 CX A:ICS602 2.0 12.4 1.0 S2B A:ICS602 2.2 12.3 1.0 S2A A:ICS602 2.2 12.5 1.0 S1A A:ICS602 2.3 12.6 1.0 FE6 A:ICS602 2.5 12.4 1.0 FE4 A:ICS602 2.6 12.5 1.0 FE3 A:ICS602 2.6 12.5 1.0 FE1 A:ICS602 2.7 12.6 1.0 FE5 A:ICS602 3.7 12.4 1.0 FE7 A:ICS602 3.7 12.4 1.0 S4A A:ICS602 3.9 12.5 1.0 NH2 A:ARG96 4.0 23.8 1.0 CD2 A:TYR229 4.1 16.5 1.0 S3B A:ICS602 4.2 12.4 1.0 S1B A:ICS602 4.2 12.4 1.0 CE2 A:TYR229 4.3 17.4 1.0 S3A A:ICS602 4.4 12.6 1.0 S5A A:ICS602 4.5 12.4 1.0 SG A:CYS275 4.8 13.4 1.0 MO1 A:ICS602 5.0 12.3 1.0

Iron binding site 3 out of 64 in the Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:12.5 occ:1.00 FE3 A:ICS602 0.0 12.5 1.0 CX A:ICS602 2.0 12.4 1.0 S5A A:ICS602 2.2 12.4 1.0 S4A A:ICS602 2.3 12.5 1.0 S2A A:ICS602 2.3 12.5 1.0 FE7 A:ICS602 2.6 12.4 1.0 FE1 A:ICS602 2.6 12.6 1.0 FE4 A:ICS602 2.6 12.5 1.0 FE2 A:ICS602 2.6 12.4 1.0 FE6 A:ICS602 3.7 12.4 1.0 FE5 A:ICS602 3.7 12.4 1.0 S1A A:ICS602 3.8 12.6 1.0 N A:LEU358 4.1 13.7 1.0 N A:GLY357 4.1 13.9 1.0 S3B A:ICS602 4.2 12.4 1.0 CB A:LEU358 4.2 14.1 1.0 S4B A:ICS602 4.2 12.3 1.0 S2B A:ICS602 4.4 12.3 1.0 S3A A:ICS602 4.5 12.6 1.0 SG A:CYS275 4.6 13.4 1.0 N A:ARG359 4.7 13.9 1.0 CA A:LEU358 4.7 13.9 1.0 C A:GLY357 4.8 14.0 1.0 CG A:ARG359 4.8 18.6 1.0 CA A:GLY357 4.8 14.1 1.0 CA A:GLY356 4.9 14.0 1.0

Iron binding site 4 out of 64 in the Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:12.5 occ:1.00 FE4 A:ICS602 0.0 12.5 1.0 CX A:ICS602 2.0 12.4 1.0 S3A A:ICS602 2.2 12.6 1.0 S1A A:ICS602 2.3 12.6 1.0 S4A A:ICS602 2.3 12.5 1.0 FE3 A:ICS602 2.6 12.5 1.0 FE5 A:ICS602 2.6 12.4 1.0 FE2 A:ICS602 2.6 12.4 1.0 FE1 A:ICS602 2.6 12.6 1.0 FE7 A:ICS602 3.7 12.4 1.0 FE6 A:ICS602 3.7 12.4 1.0 S2A A:ICS602 3.8 12.5 1.0 CE1 A:HIS195 4.1 16.9 1.0 NE2 A:HIS195 4.2 16.8 1.0 CZ A:PHE381 4.2 16.0 1.0 S4B A:ICS602 4.3 12.3 1.0 S1B A:ICS602 4.3 12.4 1.0 S5A A:ICS602 4.5 12.4 1.0 CG1 A:VAL70 4.5 10.7 1.0 S2B A:ICS602 4.5 12.3 1.0 SG A:CYS275 4.5 13.4 1.0 CE1 A:PHE381 4.6 16.3 1.0 CG2 A:VAL70 5.0 10.6 1.0 CB A:SER278 5.0 13.4 1.0

Iron binding site 5 out of 64 in the Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:12.4 occ:1.00 FE5 A:ICS602 0.0 12.4 1.0 CX A:ICS602 2.0 12.4 1.0 S1B A:ICS602 2.3 12.4 1.0 S3A A:ICS602 2.3 12.6 1.0 S4B A:ICS602 2.3 12.3 1.0 FE6 A:ICS602 2.6 12.4 1.0 FE7 A:ICS602 2.6 12.4 1.0 FE4 A:ICS602 2.6 12.5 1.0 MO1 A:ICS602 2.7 12.3 1.0 FE2 A:ICS602 3.7 12.4 1.0 FE3 A:ICS602 3.7 12.5 1.0 O7 A:HCA601 3.8 10.8 1.0 S3B A:ICS602 3.8 12.4 1.0 O2 A:HCA601 4.2 11.1 1.0 CZ A:PHE381 4.2 16.0 1.0 S1A A:ICS602 4.3 12.6 1.0 S4A A:ICS602 4.4 12.5 1.0 CG2 A:VAL70 4.4 10.6 1.0 S2B A:ICS602 4.4 12.3 1.0 S5A A:ICS602 4.5 12.4 1.0 O6 A:HCA601 4.6 10.7 1.0 CE2 A:PHE381 4.7 16.2 1.0 C3 A:HCA601 4.8 10.8 1.0 C1 A:HCA601 5.0 11.1 1.0

Iron binding site 6 out of 64 in the Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:12.4 occ:1.00 FE6 A:ICS602 0.0 12.4 1.0 CX A:ICS602 2.0 12.4 1.0 S2B A:ICS602 2.2 12.3 1.0 S3B A:ICS602 2.2 12.4 1.0 S1B A:ICS602 2.2 12.4 1.0 FE2 A:ICS602 2.5 12.4 1.0 FE5 A:ICS602 2.6 12.4 1.0 FE7 A:ICS602 2.6 12.4 1.0 MO1 A:ICS602 2.6 12.3 1.0 FE3 A:ICS602 3.7 12.5 1.0 FE4 A:ICS602 3.7 12.5 1.0 S4B A:ICS602 3.8 12.3 1.0 O6 A:HCA601 3.8 10.7 1.0 NH2 A:ARG96 4.1 23.8 1.0 NE A:ARG96 4.2 22.5 1.0 S2A A:ICS602 4.2 12.5 1.0 S1A A:ICS602 4.3 12.6 1.0 S3A A:ICS602 4.5 12.6 1.0 S5A A:ICS602 4.5 12.4 1.0 O7 A:HCA601 4.6 10.8 1.0 C7 A:HCA601 4.7 10.7 1.0 CZ A:ARG96 4.7 24.1 1.0 CZ A:ARG359 4.9 26.4 1.0 NH2 A:ARG359 4.9 26.4 1.0 FE1 A:ICS602 5.0 12.6 1.0 NH1 A:ARG359 5.0 26.1 1.0

Iron binding site 7 out of 64 in the Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:12.4 occ:1.00 FE7 A:ICS602 0.0 12.4 1.0 CX A:ICS602 2.0 12.4 1.0 S5A A:ICS602 2.2 12.4 1.0 S4B A:ICS602 2.2 12.3 1.0 S3B A:ICS602 2.2 12.4 1.0 FE3 A:ICS602 2.6 12.5 1.0 FE6 A:ICS602 2.6 12.4 1.0 FE5 A:ICS602 2.6 12.4 1.0 MO1 A:ICS602 2.7 12.3 1.0 FE2 A:ICS602 3.7 12.4 1.0 FE4 A:ICS602 3.7 12.5 1.0 S1B A:ICS602 3.8 12.4 1.0 CA A:GLY356 4.1 14.0 1.0 ND1 A:HIS442 4.1 16.4 1.0 N A:GLY356 4.2 13.7 1.0 CG2 A:ILE355 4.3 14.7 1.0 S2A A:ICS602 4.3 12.5 1.0 S4A A:ICS602 4.3 12.5 1.0 S2B A:ICS602 4.4 12.3 1.0 CE1 A:HIS442 4.4 16.9 1.0 S3A A:ICS602 4.5 12.6 1.0 O7 A:HCA601 4.7 10.8 1.0 N A:GLY357 4.7 13.9 1.0 O6 A:HCA601 4.8 10.7 1.0 FE1 A:ICS602 5.0 12.6 1.0 CD A:ARG359 5.0 21.4 1.0

Iron binding site 8 out of 64 in the Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe701 b:18.5 occ:1.00 FE1 B:1CL701 0.0 18.5 1.0 SG A:CYS154 2.2 20.6 1.0 S2A B:1CL701 2.3 18.4 1.0 S3A B:1CL701 2.3 18.3 1.0 S1 B:1CL701 2.4 18.3 1.0 FE2 B:1CL701 2.5 18.5 1.0 FE4 B:1CL701 2.6 18.2 1.0 FE3 B:1CL701 2.8 18.4 1.0 CB A:CYS154 3.3 17.6 1.0 N A:CYS154 3.8 16.4 1.0 S4A B:1CL701 3.8 18.3 1.0 OG B:SER92 3.8 15.8 1.0 CA A:GLY185 3.9 13.5 1.0 CA A:CYS154 4.0 16.9 1.0 N A:GLY185 4.1 13.5 1.0 SG B:CYS95 4.1 14.3 1.0 FE8 B:1CL701 4.3 18.0 1.0 CB B:SER92 4.6 13.5 1.0 C A:GLY185 4.7 13.4 1.0 C A:GLU153 4.9 16.2 1.0 SG A:CYS62 4.9 13.8 1.0 SG A:CYS88 4.9 17.1 1.0

Iron binding site 9 out of 64 in the Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe701 b:18.5 occ:1.00 FE2 B:1CL701 0.0 18.5 1.0 S4A B:1CL701 2.3 18.3 1.0 S2A B:1CL701 2.3 18.4 1.0 SG B:CYS95 2.4 14.3 1.0 S1 B:1CL701 2.5 18.3 1.0 FE1 B:1CL701 2.5 18.5 1.0 FE4 B:1CL701 2.5 18.2 1.0 FE3 B:1CL701 2.7 18.4 1.0 FE8 B:1CL701 2.9 18.0 1.0 N B:CYS95 3.2 10.3 1.0 CA B:CYS95 3.5 10.5 1.0 CB B:CYS95 3.6 11.3 1.0 S3A B:1CL701 3.7 18.3 1.0 C B:GLY94 3.9 10.7 1.0 S4B B:1CL701 3.9 18.1 1.0 OG B:SER92 4.1 15.8 1.0 CA B:GLY94 4.3 10.8 1.0 SG A:CYS154 4.4 20.6 1.0 FE5 B:1CL701 4.6 18.1 1.0 SG A:CYS62 4.6 13.8 1.0 O B:GLY94 4.6 10.8 1.0 N B:GLY94 4.8 10.8 1.0 O B:SER92 4.9 12.4 1.0 CB B:SER92 4.9 13.5 1.0 SG A:CYS88 4.9 17.1 1.0

Iron binding site 10 out of 64 in the Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Nitrogenase Mofe Protein From A. Vinelandii Alpha Double Mutant C45A/L158C within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe701 b:18.4 occ:1.00 FE3 B:1CL701 0.0 18.4 1.0 SG A:CYS62 2.3 13.8 1.0 S4A B:1CL701 2.3 18.3 1.0 S2A B:1CL701 2.3 18.4 1.0 S3A B:1CL701 2.3 18.3 1.0 FE4 B:1CL701 2.7 18.2 1.0 FE2 B:1CL701 2.7 18.5 1.0 FE1 B:1CL701 2.8 18.5 1.0 CB A:CYS62 3.2 10.9 1.0 CA A:GLY185 3.8 13.5 1.0 CB A:TYR64 3.9 10.1 1.0 S1 B:1CL701 4.2 18.3 1.0 CA B:GLY94 4.4 10.8 1.0 N A:GLY185 4.5 13.5 1.0 CD1 A:TYR64 4.5 11.9 1.0 CG A:TYR64 4.5 10.9 1.0 CA A:CYS62 4.6 10.3 1.0 C B:GLY94 4.6 10.7 1.0 N A:TYR64 4.7 9.7 1.0 N B:CYS95 4.7 10.3 1.0 SG A:CYS154 4.7 20.6 1.0 CA A:TYR64 4.9 10.0 1.0 C A:GLY185 4.9 13.4 1.0

C.Cadoux, D.Ratcliff, N.Maslac, W.Gu, I.Tsakoumagkos, S.Hoogendoorn, T.Wagner, R.D.Milton. Nitrogen Fixation and Hydrogen Evolution By Sterically Encumbered Mo-Nitrogenase. Jacs Au V. 3 1521 2023.
ISSN: ESSN 2691-3704
PubMed: 37234119
DOI: 10.1021/JACSAU.3C00165