Chlorine in PDB 7kov: Crystal Structure of Azotobacter Vinelandii 3-Mercaptopropionic Acid Dioxygenase in Complex with Thiocyanate

The structure of Crystal Structure of Azotobacter Vinelandii 3-Mercaptopropionic Acid Dioxygenase in Complex with Thiocyanate, PDB code: 7kov was solved by P.D.Kiser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.88 / 2.95
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.182, 102.182, 301.935, 90, 90, 120
R / Rfree (%)	21.5 / 24.1

The structure of Crystal Structure of Azotobacter Vinelandii 3-Mercaptopropionic Acid Dioxygenase in Complex with Thiocyanate also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Azotobacter Vinelandii 3-Mercaptopropionic Acid Dioxygenase in Complex with Thiocyanate (pdb code 7kov). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Azotobacter Vinelandii 3-Mercaptopropionic Acid Dioxygenase in Complex with Thiocyanate, PDB code: 7kov:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Azotobacter Vinelandii 3-Mercaptopropionic Acid Dioxygenase in Complex with Thiocyanate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Azotobacter Vinelandii 3-Mercaptopropionic Acid Dioxygenase in Complex with Thiocyanate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:90.6 occ:1.00 N B:LEU112 3.3 111.9 1.0 CB B:LEU112 3.8 113.7 1.0 CA B:GLU111 4.1 106.2 1.0 CA B:LEU112 4.2 114.7 1.0 C B:GLU111 4.2 104.9 1.0 O B:LEU112 4.3 120.6 1.0 CG B:LEU112 4.5 114.3 1.0 CB B:GLU111 4.6 112.2 1.0 CG B:GLU111 4.6 121.5 1.0 CD1 B:LEU112 4.7 116.6 1.0 CD1 B:ILE141 4.7 90.8 1.0 C B:LEU112 4.7 120.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Azotobacter Vinelandii 3-Mercaptopropionic Acid Dioxygenase in Complex with Thiocyanate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Azotobacter Vinelandii 3-Mercaptopropionic Acid Dioxygenase in Complex with Thiocyanate within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:114.4 occ:0.50 N C:ALA114 3.2 122.0 1.0 CA C:GLY113 3.8 120.2 1.0 CB C:ALA114 3.9 123.6 1.0 C C:GLY113 3.9 123.3 1.0 CA C:ALA114 4.1 121.1 1.0 CD C:ARG118 4.3 116.9 1.0 N C:GLU115 4.4 127.4 1.0 NH1 C:ARG118 4.7 118.9 1.0 C C:ALA114 4.9 121.7 1.0 NE C:ARG118 4.9 121.0 1.0

N.J.York, M.M.Lockart, S.Sardar, N.Khadka, W.Shi, R.E.Stenkamp, J.Zhang, P.D.Kiser, B.S.Pierce. Structure of 3-Mercaptopropionic Acid Dioxygenase with A Substrate Analog Reveals Bidentate Substrate Binding at the Iron Center J.Biol.Chem. 2021.
ISSN: ESSN 1083-351X