Magnesium in PDB 6fpo: High Resolution Structure of Native Hydrogenase (Hyd-1)

All present enzymatic activity of High Resolution Structure of Native Hydrogenase (Hyd-1):
1.12.99.6;

The structure of High Resolution Structure of Native Hydrogenase (Hyd-1), PDB code: 6fpo was solved by S.B.Carr, F.A.Armstrong, R.M.Evans, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.55 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	93.786, 97.733, 183.102, 90.00, 90.00, 90.00
R / Rfree (%)	11.5 / 13.4

The structure of High Resolution Structure of Native Hydrogenase (Hyd-1) also contains other interesting chemical elements:

Nickel	(Ni)	2 atoms
Iron	(Fe)	24 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Magnesium atom in the High Resolution Structure of Native Hydrogenase (Hyd-1) (pdb code 6fpo). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the High Resolution Structure of Native Hydrogenase (Hyd-1), PDB code: 6fpo:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the High Resolution Structure of Native Hydrogenase (Hyd-1)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of High Resolution Structure of Native Hydrogenase (Hyd-1) within 5.0Å range: probe atom residue distance (Å) B Occ L:Mg603 b:6.4 occ:1.00 O L:HOH754 2.1 7.5 1.0 O L:HOH735 2.1 7.5 1.0 O L:CYS528 2.1 7.0 1.0 O L:HOH740 2.1 7.4 1.0 OE1 L:GLU57 2.1 7.1 1.0 NE2 L:HIS582 2.2 6.5 1.0 CD L:GLU57 3.1 7.1 1.0 CE1 L:HIS582 3.1 6.9 1.0 CD2 L:HIS582 3.2 6.7 1.0 C L:CYS528 3.3 6.9 1.0 OE2 L:GLU57 3.4 7.5 1.0 N L:CYS528 3.8 6.7 1.0 CA L:CYS528 4.0 6.9 1.0 OE2 L:GLU347 4.1 8.4 1.0 OE1 L:GLN527 4.2 9.3 1.0 OE1 L:GLU347 4.2 8.5 1.0 NZ L:LYS399 4.2 7.8 1.0 O L:HOH1068 4.2 7.7 1.0 ND1 L:HIS582 4.3 7.0 1.0 O L:HOH805 4.3 7.6 1.0 CB L:CYS528 4.3 7.3 1.0 CG L:HIS582 4.4 6.6 1.0 N L:VAL529 4.4 7.0 1.0 CG L:GLU57 4.4 7.0 1.0 CD L:LYS399 4.5 7.7 1.0 CD L:GLU347 4.5 7.7 1.0 CA L:VAL529 4.7 6.9 1.0 CE L:LYS399 4.7 8.1 1.0 C L:GLN527 4.9 7.0 1.0

Magnesium binding site 2 out of 2 in the High Resolution Structure of Native Hydrogenase (Hyd-1)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of High Resolution Structure of Native Hydrogenase (Hyd-1) within 5.0Å range: probe atom residue distance (Å) B Occ M:Mg603 b:6.5 occ:1.00 O M:HOH729 2.1 7.5 1.0 O M:HOH727 2.1 7.5 1.0 O M:CYS528 2.1 7.1 1.0 O M:HOH731 2.1 7.6 1.0 OE1 M:GLU57 2.1 6.9 1.0 NE2 M:HIS582 2.2 6.8 1.0 CD M:GLU57 3.1 6.9 1.0 CE1 M:HIS582 3.1 6.8 1.0 CD2 M:HIS582 3.2 7.0 1.0 C M:CYS528 3.3 7.0 1.0 OE2 M:GLU57 3.4 7.4 1.0 N M:CYS528 3.8 6.8 1.0 CA M:CYS528 4.0 6.8 1.0 OE2 M:GLU347 4.1 8.0 1.0 OE1 M:GLN527 4.2 9.5 1.0 OE1 M:GLU347 4.2 7.9 1.0 NZ M:LYS399 4.2 8.0 1.0 O M:HOH1052 4.3 7.2 1.0 O M:HOH797 4.3 7.8 1.0 ND1 M:HIS582 4.3 6.9 1.0 CB M:CYS528 4.3 7.2 1.0 CG M:HIS582 4.4 6.5 1.0 N M:VAL529 4.4 7.0 1.0 CG M:GLU57 4.4 7.3 1.0 CD M:LYS399 4.5 7.7 1.0 CD M:GLU347 4.6 7.5 1.0 CE M:LYS399 4.6 7.6 1.0 CA M:VAL529 4.7 7.0 1.0 C M:GLN527 4.9 7.2 1.0

R.M.Evans, P.A.Ash, S.E.Beaton, E.J.Brooke, K.A.Vincent, S.B.Carr, F.A.Armstrong. Mechanistic Exploitation of A Self-Repairing, Blocked Proton Transfer Pathway in An O2-Tolerant [Nife]-Hydrogenase. J. Am. Chem. Soc. V. 140 10208 2018.
ISSN: ESSN 1520-5126
PubMed: 30070475
DOI: 10.1021/JACS.8B04798