Chlorine in PDB 6ora: An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase

All present enzymatic activity of An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase:
2.5.1.72;

The structure of An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase, PDB code: 6ora was solved by O.A.Esakova, T.L.Grove, A.Silakov, N.H.Yennawar, S.J.Booker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.95 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.052, 52.134, 97.803, 90.00, 96.27, 90.00
R / Rfree (%)	19.6 / 24.3

The structure of An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase also contains other interesting chemical elements:

Iron

(Fe)

8 atoms

The binding sites of Chlorine atom in the An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase (pdb code 6ora). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase, PDB code: 6ora:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:19.4 occ:1.00 N A:ASP49 3.1 17.5 1.0 NH2 A:ARG44 3.2 22.9 1.0 N A:ALA50 3.6 17.9 1.0 CA A:VAL48 3.6 15.2 1.0 NH1 A:ARG44 3.8 20.7 1.0 C A:VAL48 3.8 16.2 1.0 CD1 A:ILE17 3.9 19.6 1.0 CZ A:ARG44 3.9 21.4 1.0 CA A:ASP49 4.0 19.3 1.0 CG1 A:VAL48 4.1 13.4 1.0 O A:ARG47 4.1 18.2 1.0 CB A:ASP49 4.2 31.8 1.0 C A:ASP49 4.2 19.3 1.0 O A:HOH519 4.2 21.9 1.0 CB A:ALA50 4.3 21.6 1.0 CB A:VAL48 4.3 13.9 1.0 CA A:ALA50 4.6 18.1 1.0 N A:VAL48 4.7 15.3 1.0 CG2 A:VAL48 4.7 12.4 1.0 CB A:ILE17 4.8 18.6 1.0 C A:ARG47 4.8 17.2 1.0 CG1 A:ILE17 4.8 19.1 1.0 CG2 A:ILE17 4.8 10.9 1.0 CG A:ASP49 4.9 32.3 1.0 O A:VAL48 5.0 16.0 1.0

Chlorine binding site 2 out of 2 in the An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:40.1 occ:1.00 NH2 B:ARG44 3.1 41.5 1.0 N B:ASP49 3.1 40.4 1.0 NH1 B:ARG44 3.6 41.4 1.0 CD1 B:ILE17 3.7 32.3 1.0 CA B:VAL48 3.7 37.0 1.0 CZ B:ARG44 3.8 39.8 1.0 N B:ALA50 3.8 42.4 1.0 C B:VAL48 3.9 39.1 1.0 O B:ARG47 4.0 36.3 1.0 CG2 B:ILE17 4.1 31.8 1.0 CA B:ASP49 4.1 43.4 1.0 CG1 B:VAL48 4.2 33.8 1.0 CB B:ASP49 4.3 45.1 1.0 C B:ASP49 4.4 44.1 1.0 CB B:VAL48 4.4 33.5 1.0 CB B:ALA50 4.5 34.2 1.0 CG1 B:ILE17 4.7 30.4 1.0 CA B:ALA50 4.7 41.5 1.0 N B:VAL48 4.7 38.6 1.0 C B:ARG47 4.8 39.6 1.0 CG2 B:VAL48 4.8 31.9 1.0 CB B:ILE17 4.9 30.4 1.0 CG B:ASP49 5.0 46.9 1.0

O.A.Esakova, A.Silakov, T.L.Grove, D.M.Warui, N.H.Yennawar, S.J.Booker. An Unexpected Species Determined By X-Ray Crystallography That May Represent An Intermediate in the Reaction Catalyzed By Quinolinate Synthase. J.Am.Chem.Soc. V. 141 14142 2019.
ISSN: ESSN 1520-5126
PubMed: 31390192
DOI: 10.1021/JACS.9B02513