Molybdenum in PDB 4nd8: Av Nitrogenase Mofe Protein High pH Form

All present enzymatic activity of Av Nitrogenase Mofe Protein High pH Form:
1.18.6.1;

The structure of Av Nitrogenase Mofe Protein High pH Form, PDB code: 4nd8 was solved by K.-Y.Yang, C.A.Haynes, T.Spatzal, D.C.Rees, J.B.Howard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.74 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.527, 127.915, 107.082, 90.00, 108.90, 90.00
R / Rfree (%)	15.6 / 20.4

The structure of Av Nitrogenase Mofe Protein High pH Form also contains other interesting chemical elements:

Iron

(Fe)

32 atoms

The binding sites of Molybdenum atom in the Av Nitrogenase Mofe Protein High pH Form (pdb code 4nd8). This binding sites where shown within 5.0 Angstroms radius around Molybdenum atom.
In total 2 binding sites of Molybdenum where determined in the Av Nitrogenase Mofe Protein High pH Form, PDB code: 4nd8:
Jump to Molybdenum binding site number: 1; 2;

Molybdenum binding site 1 out of 2 in the Av Nitrogenase Mofe Protein High pH Form


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 1 of Av Nitrogenase Mofe Protein High pH Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Mo502 b:25.0 occ:1.00 MO1 A:ICS502 0.0 25.0 1.0 O7 A:HCA501 2.2 23.9 1.0 S4B A:ICS502 2.3 22.8 1.0 S3B A:ICS502 2.4 23.5 1.0 S1B A:ICS502 2.4 19.1 1.0 O5 A:HCA501 2.4 19.2 1.0 ND1 A:HIS442 2.5 21.1 1.0 FE7 A:ICS502 2.7 21.4 1.0 FE6 A:ICS502 2.7 24.9 1.0 FE5 A:ICS502 2.7 21.0 1.0 C7 A:HCA501 3.1 27.9 1.0 C3 A:HCA501 3.2 25.9 1.0 CE1 A:HIS442 3.4 29.6 1.0 CG A:HIS442 3.5 23.7 1.0 CX A:ICS502 3.6 18.6 1.0 O A:HOH693 3.6 23.1 1.0 CB A:HIS442 3.8 18.7 1.0 O A:HOH807 4.2 28.0 1.0 C4 A:HCA501 4.2 26.3 1.0 C2 A:HCA501 4.2 24.6 1.0 O6 A:HCA501 4.3 27.2 1.0 C5 A:HCA501 4.4 27.1 1.0 NE2 A:HIS442 4.6 22.6 1.0 CA A:HIS442 4.6 22.7 1.0 CD2 A:HIS442 4.6 23.2 1.0 S5A A:ICS502 4.8 22.8 1.0 S2B A:ICS502 4.8 22.3 1.0 O1 A:HCA501 4.9 27.9 1.0 S3A A:ICS502 4.9 23.3 1.0

Molybdenum binding site 2 out of 2 in the Av Nitrogenase Mofe Protein High pH Form


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 2 of Av Nitrogenase Mofe Protein High pH Form within 5.0Å range: probe atom residue distance (Å) B Occ C:Mo502 b:25.1 occ:1.00 MO1 C:ICS502 0.0 25.1 1.0 O7 C:HCA501 2.3 25.5 1.0 S4B C:ICS502 2.3 22.6 1.0 S3B C:ICS502 2.4 25.6 1.0 S1B C:ICS502 2.4 25.4 1.0 O5 C:HCA501 2.4 20.2 1.0 ND1 C:HIS442 2.5 19.4 1.0 FE6 C:ICS502 2.7 23.6 1.0 FE7 C:ICS502 2.7 24.4 1.0 FE5 C:ICS502 2.7 24.6 1.0 C7 C:HCA501 3.1 22.5 1.0 C3 C:HCA501 3.2 28.0 1.0 CE1 C:HIS442 3.4 23.9 1.0 CG C:HIS442 3.5 21.1 1.0 CX C:ICS502 3.6 20.4 1.0 CB C:HIS442 3.8 21.2 1.0 C5 C:HCA501 4.1 22.4 1.0 O C:HOH634 4.1 21.1 1.0 C2 C:HCA501 4.3 26.1 1.0 C4 C:HCA501 4.3 23.9 1.0 O6 C:HCA501 4.3 28.2 1.0 NE2 C:HIS442 4.6 21.2 1.0 CD2 C:HIS442 4.7 23.9 1.0 CA C:HIS442 4.7 18.5 1.0 S5A C:ICS502 4.7 19.8 1.0 S2B C:ICS502 4.8 21.6 1.0 O1 C:HCA501 4.8 31.4 1.0 S3A C:ICS502 4.9 22.9 1.0

K.Y.Yang, C.A.Haynes, T.Spatzal, D.C.Rees, J.B.Howard. Turnover-Dependent Inactivation of the Nitrogenase Mofe-Protein at High pH. Biochemistry V. 53 333 2014.
ISSN: ISSN 0006-2960
PubMed: 24392967
DOI: 10.1021/BI4014769