Chlorine in PDB 6lgt: Complex Structure of Hppd with An Inhibitor Y16542

All present enzymatic activity of Complex Structure of Hppd with An Inhibitor Y16542:
1.13.11.27;

The structure of Complex Structure of Hppd with An Inhibitor Y16542, PDB code: 6lgt was solved by H.Y.Lin, W.C.Yang, G.F.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.12 / 1.79
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	76.971, 84.062, 62.220, 90.00, 100.55, 90.00
R / Rfree (%)	18.1 / 21.1

The structure of Complex Structure of Hppd with An Inhibitor Y16542 also contains other interesting chemical elements:

Cobalt

(Co)

1 atom

The binding sites of Chlorine atom in the Complex Structure of Hppd with An Inhibitor Y16542 (pdb code 6lgt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Complex Structure of Hppd with An Inhibitor Y16542, PDB code: 6lgt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Complex Structure of Hppd with An Inhibitor Y16542


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Complex Structure of Hppd with An Inhibitor Y16542 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:39.2 occ:0.28 CL1 A:ED3502 0.0 39.2 0.3 C23 A:ED3502 1.5 32.5 0.5 C19 A:ED3502 1.8 33.0 0.3 C22 A:ED3502 2.5 35.4 0.5 C16 A:ED3502 2.6 34.4 0.5 C20 A:ED3502 2.7 35.3 0.3 C16 A:ED3502 2.8 34.3 0.3 NE2 A:GLN293 3.0 36.5 1.0 N9 A:ED3502 3.1 33.8 1.0 CD A:GLN293 3.1 40.3 1.0 CE1 A:PHE424 3.2 37.4 1.0 OE1 A:GLN293 3.4 40.0 1.0 C10 A:ED3502 3.6 31.9 1.0 CZ A:PHE424 3.6 32.3 1.0 C8 A:ED3502 3.7 35.6 1.0 O11 A:ED3502 3.7 32.1 1.0 C21 A:ED3502 3.8 34.5 0.5 C19 A:ED3502 3.8 34.6 0.5 CG A:GLN293 3.9 30.9 1.0 O17 A:ED3502 3.9 34.8 1.0 O A:HOH782 4.0 28.3 1.0 C21 A:ED3502 4.0 34.6 0.3 C23 A:ED3502 4.0 34.7 0.3 O A:SER263 4.1 41.9 1.0 C20 A:ED3502 4.3 35.6 0.5 CD1 A:PHE424 4.4 35.3 1.0 C22 A:ED3502 4.5 35.6 0.3 C5 A:ED3502 4.6 27.4 1.0 N7 A:ED3502 4.6 27.9 1.0 CB A:GLN293 4.8 29.0 1.0 C4 A:ED3502 5.0 27.7 1.0

Chlorine binding site 2 out of 2 in the Complex Structure of Hppd with An Inhibitor Y16542


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Complex Structure of Hppd with An Inhibitor Y16542 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:36.8 occ:0.51 CL1 A:ED3502 0.0 36.8 0.5 C23 A:ED3502 1.6 34.7 0.3 C19 A:ED3502 1.8 34.6 0.5 C16 A:ED3502 2.6 34.3 0.3 C22 A:ED3502 2.6 35.6 0.3 C20 A:ED3502 2.7 35.6 0.5 C16 A:ED3502 2.8 34.4 0.5 N9 A:ED3502 2.9 33.8 1.0 C8 A:ED3502 3.4 35.6 1.0 C10 A:ED3502 3.4 31.9 1.0 O17 A:ED3502 3.6 34.8 1.0 CD2 A:PHE381 3.7 25.9 1.0 O11 A:ED3502 3.7 32.1 1.0 C19 A:ED3502 3.9 33.0 0.3 C21 A:ED3502 3.9 34.6 0.3 C21 A:ED3502 4.0 34.5 0.5 CG A:MET335 4.0 34.4 1.0 C23 A:ED3502 4.0 32.5 0.5 CE2 A:PHE381 4.2 22.5 1.0 CG A:PHE381 4.3 21.1 1.0 N7 A:ED3502 4.3 27.9 1.0 C20 A:ED3502 4.4 35.3 0.3 C5 A:ED3502 4.4 27.4 1.0 CB A:PHE381 4.5 20.0 1.0 C22 A:ED3502 4.5 35.4 0.5 O A:HOH787 4.6 29.2 1.0 CB A:MET335 4.6 31.9 1.0 CE A:MET335 4.6 43.8 1.0 C4 A:ED3502 4.8 27.7 1.0

B.He, F.X.Wu, L.K.Yu, L.Wu, Q.Chen, G.F.Hao, W.C.Yang, H.Y.Lin, G.F.Yang. Discovery of Novel Pyrazole-Quinazoline-2,4-Dione Hybrids As 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors. J.Agric.Food Chem. V. 68 5059 2020.
ISSN: ESSN 1520-5118
PubMed: 32286826
DOI: 10.1021/ACS.JAFC.0C00051