Chlorine in PDB 6f48: Structure of Quinolinate Synthase with Reaction Intermediates X and Y

All present enzymatic activity of Structure of Quinolinate Synthase with Reaction Intermediates X and Y:
2.5.1.72;

The structure of Structure of Quinolinate Synthase with Reaction Intermediates X and Y, PDB code: 6f48 was solved by A.Volbeda, J.C.Fontecilla-Camps, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.50 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.500, 48.950, 61.250, 90.00, 107.27, 90.00
R / Rfree (%)	13.4 / 17.9

The structure of Structure of Quinolinate Synthase with Reaction Intermediates X and Y also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Structure of Quinolinate Synthase with Reaction Intermediates X and Y (pdb code 6f48). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Quinolinate Synthase with Reaction Intermediates X and Y, PDB code: 6f48:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Quinolinate Synthase with Reaction Intermediates X and Y


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Quinolinate Synthase with Reaction Intermediates X and Y within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:59.0 occ:1.00 N A:ASP69 3.4 22.0 1.0 C A:ASN67 3.6 21.4 1.0 CA A:ASN67 3.6 20.9 1.0 CB A:ASP69 3.7 34.3 1.0 N A:PRO68 3.8 21.9 1.0 CA A:ASP69 3.9 26.8 1.0 NZ A:LYS70 3.9 26.9 1.0 CD A:PRO68 4.0 24.5 1.0 O A:ASN67 4.0 20.5 1.0 N A:LYS70 4.1 20.6 1.0 CG A:LYS70 4.1 22.7 1.0 CB A:ASN67 4.2 20.4 1.0 C A:ASP69 4.2 25.6 1.0 C A:PRO68 4.4 22.0 1.0 CG A:ASP69 4.4 45.8 1.0 CG A:PRO68 4.6 27.2 1.0 CA A:PRO68 4.6 21.3 1.0 OD2 A:ASP69 4.7 55.0 1.0 OD1 A:ASN67 4.8 26.1 1.0 CE A:LYS70 4.8 25.6 1.0 N A:ASN67 4.9 19.3 1.0 CD A:LYS70 4.9 23.5 1.0 CG A:ASN67 4.9 20.6 1.0 O A:LEU66 5.0 21.9 1.0 CB A:LYS70 5.0 20.5 1.0

Chlorine binding site 2 out of 2 in the Structure of Quinolinate Synthase with Reaction Intermediates X and Y


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Quinolinate Synthase with Reaction Intermediates X and Y within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:69.3 occ:1.00 O A:HOH412 3.2 31.2 0.5 N A:ASP135 3.3 43.3 1.0 CA A:LEU134 3.9 35.2 1.0 CD2 A:LEU134 3.9 38.6 1.0 CB A:ASP135 4.0 55.1 1.0 C A:LEU134 4.1 35.8 1.0 OD1 A:ASP135 4.2 69.2 1.0 CG A:ASP135 4.2 69.6 1.0 CA A:ASP135 4.2 46.3 1.0 NH2 A:ARG292 4.3 52.6 1.0 CB A:LEU134 4.5 32.9 1.0 O A:HOH412 4.7 30.9 0.5 O A:LYS133 4.8 40.2 1.0 CG A:LEU134 4.9 33.2 1.0 OD2 A:ASP135 5.0 76.0 1.0

A.Volbeda, J.Saez Cabodevilla, C.Darnault, O.Gigarel, T.H.Han, O.Renoux, O.Hamelin, S.Ollagnier-De-Choudens, P.Amara, J.C.Fontecilla-Camps. Crystallographic Trapping of Reaction Intermediates in Quinolinic Acid Synthesis By Nada. Acs Chem. Biol. V. 13 1209 2018.
ISSN: ESSN 1554-8937
PubMed: 29641168
DOI: 10.1021/ACSCHEMBIO.7B01104