Chlorine in PDB 4hhe: Quinolinate Synthase From Pyrococcus Furiosus

All present enzymatic activity of Quinolinate Synthase From Pyrococcus Furiosus:
2.5.1.72;

The structure of Quinolinate Synthase From Pyrococcus Furiosus, PDB code: 4hhe was solved by E.V.Soriano, Y.Zhang, E.C.Settembre, K.Colabroy, J.M.Sanders, P.C.Dorrestein, T.P.Begley, S.E.Ealick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.23 / 2.80
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	76.915, 80.717, 141.042, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 27

The binding sites of Chlorine atom in the Quinolinate Synthase From Pyrococcus Furiosus (pdb code 4hhe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Quinolinate Synthase From Pyrococcus Furiosus, PDB code: 4hhe:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Quinolinate Synthase From Pyrococcus Furiosus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Quinolinate Synthase From Pyrococcus Furiosus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:33.0 occ:1.00 N A:VAL62 3.0 6.8 1.0 CA A:GLY61 3.5 9.5 1.0 CD2 A:HIS25 3.6 30.5 1.0 CG A:MET65 3.6 11.8 1.0 CB A:MET65 3.6 13.2 1.0 C A:GLY61 3.7 6.5 1.0 CB A:HIS25 3.7 21.2 1.0 CG1 A:VAL62 3.8 15.6 1.0 CG A:HIS25 3.8 32.5 1.0 CB A:VAL62 3.9 9.9 1.0 CA A:VAL62 4.0 2.0 1.0 CE2 A:PHE59 4.1 16.5 1.0 O A:VAL62 4.2 19.3 1.0 C A:VAL62 4.6 14.5 1.0 NE2 A:HIS25 4.6 37.3 1.0 CD1 A:LEU45 4.7 12.3 1.0 N A:GLY61 4.8 5.1 1.0 CD2 A:PHE59 4.9 16.2 1.0 O A:GLY61 4.9 10.3 1.0 CZ A:PHE59 4.9 16.2 1.0 CA A:HIS25 5.0 15.4 1.0 ND1 A:HIS25 5.0 37.5 1.0

Chlorine binding site 2 out of 2 in the Quinolinate Synthase From Pyrococcus Furiosus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Quinolinate Synthase From Pyrococcus Furiosus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:32.2 occ:1.00 N A:LYS83 3.3 28.1 1.0 NE2 A:HIS270 3.3 17.5 1.0 CG A:LYS83 3.3 45.2 1.0 CB A:ASN82 3.6 25.3 1.0 CA A:ASN82 3.7 22.0 1.0 CD2 A:HIS270 3.7 17.1 1.0 CD A:LYS83 3.9 53.4 1.0 C A:ASN82 4.0 22.6 1.0 CG A:LYS264 4.0 25.1 1.0 CB A:LYS83 4.0 36.2 1.0 CA A:LYS83 4.3 26.3 1.0 CB A:LYS264 4.4 24.1 1.0 CE1 A:HIS270 4.5 17.0 1.0 CE2 A:TYR280 4.7 30.6 1.0 O A:PRO81 4.9 18.0 1.0 CG A:ASN82 4.9 37.8 1.0

E.V.Soriano, Y.Zhang, K.L.Colabroy, J.M.Sanders, E.C.Settembre, P.C.Dorrestein, T.P.Begley, S.E.Ealick. Active-Site Models For Complexes of Quinolinate Synthase with Substrates and Intermediates. Acta Crystallogr.,Sect.D V. 69 1685 2013.
ISSN: ISSN 0907-4449
PubMed: 23999292
DOI: 10.1107/S090744491301247X