Molybdenum in PDB 5vpw: Nitrogenase CP1 at pH 5

All present enzymatic activity of Nitrogenase CP1 at pH 5:
1.18.6.1;

The structure of Nitrogenase CP1 at pH 5, PDB code: 5vpw was solved by C.N.Morrison, T.Spatzal, D.C.Rees, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.20 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.618, 146.282, 116.736, 90.00, 103.55, 90.00
R / Rfree (%)	16.7 / 20.1

The structure of Nitrogenase CP1 at pH 5 also contains other interesting chemical elements:

Iron

(Fe)

32 atoms

The binding sites of Molybdenum atom in the Nitrogenase CP1 at pH 5 (pdb code 5vpw). This binding sites where shown within 5.0 Angstroms radius around Molybdenum atom.
In total 2 binding sites of Molybdenum where determined in the Nitrogenase CP1 at pH 5, PDB code: 5vpw:
Jump to Molybdenum binding site number: 1; 2;

Molybdenum binding site 1 out of 2 in the Nitrogenase CP1 at pH 5


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 1 of Nitrogenase CP1 at pH 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mo602 b:16.6 occ:1.00 MO1 A:ICS602 0.0 16.6 1.0 O7 A:HCA601 2.1 16.4 1.0 O6 A:HCA601 2.3 18.0 1.0 S1B A:ICS602 2.4 17.8 1.0 S4B A:ICS602 2.4 16.8 1.0 S3B A:ICS602 2.4 15.7 1.0 ND1 A:HIS482 2.4 20.3 1.0 FE5 A:ICS602 2.6 16.3 1.0 FE6 A:ICS602 2.7 16.4 1.0 FE7 A:ICS602 2.7 16.6 1.0 C7 A:HCA601 3.0 14.5 1.0 C3 A:HCA601 3.1 16.9 1.0 CE1 A:HIS482 3.3 17.9 1.0 CG A:HIS482 3.5 14.3 1.0 CX A:ICS602 3.5 17.2 1.0 CB A:HIS482 3.8 13.1 1.0 C2 A:HCA601 4.0 16.7 1.0 O2 A:HCA601 4.1 18.6 1.0 C4 A:HCA601 4.1 16.7 1.0 C5 A:HCA601 4.2 17.1 1.0 O5 A:HCA601 4.2 14.9 1.0 O A:HOH791 4.2 15.8 1.0 NE2 A:HIS482 4.4 20.3 1.0 CD2 A:HIS482 4.5 18.2 1.0 C1 A:HCA601 4.6 20.8 1.0 CA A:HIS482 4.8 13.7 1.0 S5A A:ICS602 4.8 15.7 1.0 S2B A:ICS602 4.8 17.6 1.0 S3A A:ICS602 4.8 17.6 1.0

Molybdenum binding site 2 out of 2 in the Nitrogenase CP1 at pH 5


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 2 of Nitrogenase CP1 at pH 5 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mo602 b:18.2 occ:1.00 MO1 C:ICS602 0.0 18.2 1.0 O7 C:HCA601 2.1 18.9 1.0 O5 C:HCA601 2.3 16.3 1.0 S1B C:ICS602 2.3 18.1 1.0 S4B C:ICS602 2.4 19.4 1.0 S3B C:ICS602 2.4 20.1 1.0 ND1 C:HIS482 2.5 23.3 1.0 FE7 C:ICS602 2.6 19.1 1.0 FE6 C:ICS602 2.7 20.7 1.0 FE5 C:ICS602 2.7 18.1 1.0 C7 C:HCA601 3.0 18.7 1.0 C3 C:HCA601 3.1 16.3 1.0 CE1 C:HIS482 3.3 16.0 1.0 CG C:HIS482 3.5 18.1 1.0 CX C:ICS602 3.5 19.2 1.0 CB C:HIS482 3.8 19.1 1.0 C2 C:HCA601 4.1 17.6 1.0 O6 C:HCA601 4.2 18.2 1.0 O1 C:HCA601 4.2 20.0 1.0 C4 C:HCA601 4.2 18.2 1.0 C5 C:HCA601 4.2 18.9 1.0 O C:HOH762 4.3 21.1 1.0 NE2 C:HIS482 4.5 24.6 1.0 C1 C:HCA601 4.6 20.2 1.0 CD2 C:HIS482 4.6 21.8 1.0 CA C:HIS482 4.8 16.8 1.0 S5A C:ICS602 4.8 21.3 1.0 S2B C:ICS602 4.8 21.0 1.0 S3A C:ICS602 4.9 20.8 1.0

C.N.Morrison, T.Spatzal, D.C.Rees. Reversible Protonated Resting State of the Nitrogenase Active Site. J. Am. Chem. Soc. V. 139 10856 2017.
ISSN: ESSN 1520-5126
PubMed: 28692802
DOI: 10.1021/JACS.7B05695