Iron in PDB 6n4j: Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii

All present enzymatic activity of Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii:
1.18.6.1;

The structure of Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii, PDB code: 6n4j was solved by B.B.Wenke, T.Spatzal, D.C.Rees, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.68 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.250, 93.050, 60.770, 90.00, 98.50, 90.00
R / Rfree (%)	21.4 / 24.9

The binding sites of Iron atom in the Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii (pdb code 6n4j). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii, PDB code: 6n4j:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:37.3 occ:1.00 FE1 A:SF4301 0.0 37.3 1.0 S3 A:SF4301 2.1 37.3 1.0 S4 A:SF4301 2.2 39.3 1.0 SG A:CYS97 2.2 39.8 1.0 S2 A:SF4301 2.2 41.9 1.0 FE2 A:SF4301 2.8 34.8 1.0 FE4 A:SF4301 2.8 35.5 1.0 FE3 A:SF4301 2.9 35.9 1.0 CB A:CYS97 3.2 41.4 1.0 CA A:CYS97 3.5 41.6 1.0 S1 A:SF4301 3.7 39.7 1.0 N A:ALA98 4.0 44.0 1.0 CA A:GLY134 4.0 39.4 1.0 C A:CYS97 4.2 42.4 1.0 N A:GLY134 4.4 38.8 1.0 SG A:CYS132 4.7 33.4 1.0 SG B:CYS97 4.8 36.5 1.0 N A:GLY99 4.8 45.8 1.0 N A:CYS97 4.9 41.4 1.0 SG B:CYS132 4.9 37.8 1.0

Iron binding site 2 out of 4 in the Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:34.8 occ:1.00 FE2 A:SF4301 0.0 34.8 1.0 S4 A:SF4301 2.1 39.3 1.0 S1 A:SF4301 2.2 39.7 1.0 S3 A:SF4301 2.2 37.3 1.0 SG A:CYS132 2.2 33.4 1.0 FE1 A:SF4301 2.8 37.3 1.0 FE4 A:SF4301 2.8 35.5 1.0 FE3 A:SF4301 2.9 35.9 1.0 CB A:CYS132 3.0 35.5 1.0 S2 A:SF4301 3.7 41.9 1.0 N A:GLY134 3.9 38.8 1.0 CA A:GLY134 4.1 39.4 1.0 CA A:CYS132 4.4 37.0 1.0 C A:CYS132 4.7 38.1 1.0 O B:GLY96 4.7 39.0 1.0 N A:GLY133 4.7 38.6 1.0 SG B:CYS132 4.8 37.8 1.0 SG A:CYS97 4.8 39.8 1.0 SG B:CYS97 4.8 36.5 1.0 CA B:CYS97 4.9 38.4 1.0 CD2 A:PHE135 4.9 34.4 1.0

Iron binding site 3 out of 4 in the Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:35.9 occ:1.00 FE3 A:SF4301 0.0 35.9 1.0 S1 A:SF4301 2.1 39.7 1.0 SG B:CYS97 2.2 36.5 1.0 S4 A:SF4301 2.2 39.3 1.0 S2 A:SF4301 2.2 41.9 1.0 FE4 A:SF4301 2.8 35.5 1.0 FE2 A:SF4301 2.9 34.8 1.0 FE1 A:SF4301 2.9 37.3 1.0 CB B:CYS97 3.2 37.6 1.0 CA B:CYS97 3.6 38.4 1.0 S3 A:SF4301 3.8 37.3 1.0 N B:ALA98 4.1 40.4 1.0 CA B:GLY134 4.1 34.1 1.0 C B:CYS97 4.2 39.6 1.0 N B:GLY134 4.4 36.5 1.0 N B:GLY99 4.7 45.0 1.0 SG B:CYS132 4.7 37.8 1.0 SG A:CYS97 4.8 39.8 1.0 N B:CYS97 4.9 39.9 1.0 O B:GLY96 4.9 39.0 1.0 SG A:CYS132 4.9 33.4 1.0 CB A:CYS132 5.0 35.5 1.0

Iron binding site 4 out of 4 in the Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Ti(III)Citrate-Reduced, Nucleotide-Free Form of the Nitrogenase Fe- Protein From A. Vinelandii within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:35.5 occ:1.00 FE4 A:SF4301 0.0 35.5 1.0 S2 A:SF4301 2.1 41.9 1.0 S1 A:SF4301 2.2 39.7 1.0 SG B:CYS132 2.2 37.8 1.0 S3 A:SF4301 2.2 37.3 1.0 FE2 A:SF4301 2.8 34.8 1.0 FE3 A:SF4301 2.8 35.9 1.0 FE1 A:SF4301 2.8 37.3 1.0 CB B:CYS132 3.1 38.4 1.0 S4 A:SF4301 3.7 39.3 1.0 N B:GLY134 3.9 36.5 1.0 CA B:GLY134 4.2 34.1 1.0 CA B:CYS132 4.4 38.2 1.0 C B:CYS132 4.7 38.0 1.0 N B:GLY133 4.7 39.0 1.0 CA A:CYS97 4.8 41.6 1.0 SG A:CYS132 4.8 33.4 1.0 SG B:CYS97 4.8 36.5 1.0 SG A:CYS97 4.8 39.8 1.0 O A:GLY96 4.8 39.9 1.0 CD2 B:PHE135 4.9 32.2 1.0 N B:PHE135 5.0 30.8 1.0

B.B.Wenke, T.Spatzal, D.C.Rees. Site-Specific Oxidation State Assignments of the Iron Atoms in the [4FE:4S]2+/1+/0STATES of the Nitrogenase Fe-Protein. Angew. Chem. Int. Ed. Engl. V. 58 3894 2019.
ISSN: ESSN 1521-3773
PubMed: 30698901
DOI: 10.1002/ANIE.201813966