Chlorine in PDB 8q5w: Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus

The structure of Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus, PDB code: 8q5w was solved by N.Maslac, T.Wagner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.26 / 2.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	147.948, 156.729, 206.454, 90, 90, 90
R / Rfree (%)	22.1 / 24.2

The structure of Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus also contains other interesting chemical elements:

Magnesium	(Mg)	12 atoms
Iron	(Fe)	24 atoms

The binding sites of Chlorine atom in the Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus (pdb code 8q5w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus, PDB code: 8q5w:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl301 b:73.7 occ:1.00 NH2 E:ARG108 2.7 73.6 1.0 CD2 C:HIS242 3.6 81.2 1.0 CZ E:ARG108 4.0 72.3 1.0 CG C:HIS242 4.4 82.2 1.0 CA C:HIS242 4.5 81.0 1.0 NE2 C:HIS242 4.5 83.4 1.0 NH1 E:ARG108 4.6 72.4 1.0 CB C:HIS242 4.6 80.3 1.0 CE E:MET67 4.8 82.3 1.0 CD C:PRO243 4.9 87.4 1.0

Chlorine binding site 2 out of 4 in the Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl505 b:71.4 occ:1.00 O G:GLU229 3.0 53.4 1.0 NZ G:LYS232 3.1 60.6 1.0 C G:GLU229 3.7 53.9 1.0 CE G:MET56 3.9 51.7 1.0 CE G:LYS232 4.1 62.7 1.0 CB G:GLU229 4.3 52.8 1.0 CA G:GLU229 4.4 52.9 1.0 CD G:LYS232 4.5 63.7 1.0 N G:PHE230 4.6 55.5 1.0 CA G:PHE230 4.8 58.2 1.0 SD G:MET56 4.8 57.0 1.0

Chlorine binding site 3 out of 4 in the Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl403 b:71.5 occ:1.00 NH2 J:ARG108 3.5 55.5 1.0 CE J:MET67 3.9 65.7 1.0 NH1 J:ARG108 4.1 53.7 1.0 CZ J:ARG108 4.1 54.5 1.0 CD2 G:HIS242 4.4 59.4 1.0 SD J:MET67 4.5 82.7 1.0 CB J:LEU70 4.6 73.7 1.0 CD2 J:LEU70 4.7 71.0 1.0

Chlorine binding site 4 out of 4 in the Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mgadp-Bound Fe Protein of the Molybdenum Nitrogenase From Methanocaldococcus Infernus within 5.0Å range: probe atom residue distance (Å) B Occ L:Cl404 b:72.8 occ:1.00 NZ L:LYS253 3.0 85.1 1.0 OD1 L:ASP257 3.8 73.5 1.0 CB L:MET256 4.4 63.8 1.0 CE L:LYS253 4.4 86.9 1.0 CG L:ASP257 4.7 73.8 1.0 CG L:MET256 4.8 62.0 1.0 OD2 L:ASP257 4.8 76.9 1.0 CD1 L:TYR38 4.8 55.0 1.0 CD L:LYS253 4.8 77.1 1.0 CG L:LYS253 4.9 73.4 1.0

N.Maslac, C.Cadoux, P.Bolte, F.Murken, W.Gu, R.D.Milton, T.Wagner. Structural Comparison of (Hyper-)Thermophilic Nitrogenase Reductases From Three Marine Methanococcales. Febs J. 2024.
ISSN: ISSN 1742-464X
PubMed: 38696373
DOI: 10.1111/FEBS.17148