Chlorine in PDB 1nve: Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad

All present enzymatic activity of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad:
4.2.3.4;

The structure of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad, PDB code: 1nve was solved by C.E.Nichols, J.Ren, H.K.Lamb, A.R.Hawkins, D.K.Stammers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.57 / 2.58
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	83.640, 70.350, 144.320, 90.00, 90.78, 90.00
R / Rfree (%)	20.8 / 26.8

The structure of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad (pdb code 1nve). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad, PDB code: 1nve:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:62.0 occ:1.00 NZ A:LYS89 3.0 38.8 1.0 NZ B:LYS89 3.2 34.2 1.0 CE A:LYS89 3.6 51.8 1.0 CZ A:PHE123 3.8 35.3 1.0 CE2 A:PHE123 3.9 27.5 1.0 CD A:LYS89 3.9 35.9 1.0 CE B:LYS89 4.0 40.0 1.0 CD B:LYS89 4.3 39.8 1.0 CG2 A:ILE164 4.4 32.9 1.0 CZ B:PHE123 4.5 32.2 1.0 CE2 B:PHE123 4.8 28.3 1.0 CE1 A:PHE123 4.9 41.2 1.0 CG A:LYS89 4.9 30.2 1.0 CD2 A:PHE123 5.0 35.5 1.0 OG1 B:THR127 5.0 39.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Nad within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1605 b:59.9 occ:1.00 O D:HOH1686 2.8 36.2 1.0 NZ D:LYS89 2.9 39.3 1.0 NZ C:LYS89 3.0 32.4 1.0 O D:HOH1636 3.6 27.4 1.0 CE C:LYS89 3.8 40.0 1.0 CZ D:PHE123 3.9 38.6 1.0 CE D:LYS89 3.9 34.8 1.0 CZ C:PHE123 3.9 32.1 1.0 CD C:LYS89 4.1 38.8 1.0 CE2 D:PHE123 4.1 33.4 1.0 CD D:LYS89 4.2 22.5 1.0 CE2 C:PHE123 4.2 23.4 1.0 CG2 D:ILE164 4.8 38.0 1.0 CE1 D:PHE123 4.8 36.8 1.0 CE1 C:PHE123 4.8 39.1 1.0 CG2 C:ILE164 5.0 34.0 1.0 OG1 D:THR127 5.0 56.0 1.0 OG1 C:THR127 5.0 34.0 1.0

C.E.Nichols, J.Ren, H.K.Lamb, A.R.Hawkins, D.K.Stammers. Ligand-Induced Conformational Changes and A Mechanism For Domain Closure in Aspergillus Nidulans Dehydroquinate Synthase J.Mol.Biol. V. 327 129 2003.
ISSN: ISSN 0022-2836
PubMed: 12614613
DOI: 10.1016/S0022-2836(03)00086-X