Chlorine in PDB 5lqs: Structure of Quinolinate Synthase Y21F Mutant in Complex with Substrate-Derived Quinolinate

All present enzymatic activity of Structure of Quinolinate Synthase Y21F Mutant in Complex with Substrate-Derived Quinolinate:
2.5.1.72;

The structure of Structure of Quinolinate Synthase Y21F Mutant in Complex with Substrate-Derived Quinolinate, PDB code: 5lqs 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)	40.00 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.060, 48.740, 60.250, 90.00, 103.67, 90.00
R / Rfree (%)	17.6 / 21.4

The structure of Structure of Quinolinate Synthase Y21F Mutant in Complex with Substrate-Derived Quinolinate also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Structure of Quinolinate Synthase Y21F Mutant in Complex with Substrate-Derived Quinolinate (pdb code 5lqs). 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 Y21F Mutant in Complex with Substrate-Derived Quinolinate, PDB code: 5lqs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Quinolinate Synthase Y21F Mutant in Complex with Substrate-Derived Quinolinate


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 Y21F Mutant in Complex with Substrate-Derived Quinolinate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:22.1 occ:0.65 O A:HOH442 2.5 17.3 0.3 O A:HOH612 3.0 20.0 0.6 O3 A:NTM302 3.2 15.4 0.7 C8 A:NTM302 3.2 17.7 0.7 N A:THR210 3.2 11.5 1.0 NE2 A:HIS193 3.2 16.0 1.0 C4 A:NTM302 3.3 17.3 0.7 O A:HOH403 3.4 27.6 1.0 OG1 A:THR210 3.4 11.3 1.0 OG A:SER124 3.4 22.4 1.0 O4 A:NTM302 3.6 18.7 0.7 CB A:SER209 3.6 14.7 1.0 C3 A:NTM302 3.7 17.8 0.7 CA A:SER209 3.7 13.6 1.0 CB A:ASP35 3.8 13.3 1.0 O A:HOH404 3.8 21.2 0.4 CD2 A:HIS193 3.9 15.4 1.0 CG2 A:THR210 3.9 12.0 1.0 C A:SER209 3.9 12.5 1.0 CB A:THR210 4.0 11.3 1.0 OD2 A:ASP35 4.1 14.5 1.0 CA A:THR210 4.2 11.4 1.0 CG A:ASP35 4.3 13.7 1.0 CE1 A:HIS193 4.4 15.7 1.0 C5 A:NTM302 4.5 17.2 0.7 OG A:SER209 4.7 16.1 1.0 O A:HOH404 4.7 19.5 0.6 N A:GLY211 4.8 12.0 1.0 CB A:SER124 4.8 21.5 1.0 CA A:ASP35 4.9 12.3 1.0 N A:SER36 5.0 12.2 1.0

Chlorine binding site 2 out of 2 in the Structure of Quinolinate Synthase Y21F Mutant in Complex with Substrate-Derived Quinolinate


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 Y21F Mutant in Complex with Substrate-Derived Quinolinate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:32.4 occ:0.50 O A:HOH582 0.1 36.2 0.5 NE A:ARG41 3.0 35.9 1.0 NH1 A:ARG41 3.3 36.6 1.0 O A:HOH665 3.4 33.4 1.0 CZ A:ARG41 3.6 37.4 1.0 CE A:MET297 3.9 33.7 1.0 CB A:ARG41 4.0 21.1 1.0 CG A:ARG41 4.0 26.3 1.0 CD A:ARG41 4.1 32.5 1.0 CG A:LEU37 4.2 15.2 1.0 CD1 A:LEU37 4.4 15.7 1.0 CD2 A:LEU37 4.4 16.7 1.0 CE1 A:PHE294 4.4 22.1 1.0 SD A:MET297 4.6 33.9 1.0 CD1 A:PHE294 4.8 23.6 1.0 O A:LEU37 4.8 12.7 1.0 NH2 A:ARG41 4.9 35.9 1.0

A.Volbeda, C.Darnault, O.Renoux, D.Reichmann, P.Amara, S.Ollagnier De Choudens, J.C.Fontecilla-Camps. Crystal Structures of Quinolinate Synthase in Complex with A Substrate Analogue, the Condensation Intermediate, and Substrate-Derived Product. J.Am.Chem.Soc. V. 138 11802 2016.
ISSN: ESSN 1520-5126
PubMed: 27545412
DOI: 10.1021/JACS.6B05884