Chlorine in PDB 1nr5: Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad and Carbaphosphonate

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

The structure of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad and Carbaphosphonate, PDB code: 1nr5 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)	27.22 / 2.10
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	133.990, 86.560, 74.820, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 23.2

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

Cobalt	(Co)	1 atom
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+, Nad and Carbaphosphonate (pdb code 1nr5). 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+, Nad and Carbaphosphonate, PDB code: 1nr5:
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+, Nad and Carbaphosphonate


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+, Nad and Carbaphosphonate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:40.8 occ:0.50 O A:HOH1622 2.8 22.8 1.0 NZ A:LYS89 3.1 17.5 1.0 CE A:LYS89 3.9 18.4 1.0 CZ A:PHE123 3.9 14.4 1.0 O A:HOH1559 4.1 26.9 1.0 CD A:LYS89 4.2 18.4 1.0 CE2 A:PHE123 4.3 19.7 1.0 O A:HOH1512 4.5 25.2 1.0 CE1 A:PHE123 4.8 14.6 1.0

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


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+, Nad and Carbaphosphonate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl604 b:62.3 occ:0.50 O B:HOH1608 2.8 36.0 1.0 NZ B:LYS89 2.9 37.9 1.0 CE B:LYS89 3.8 34.5 1.0 O B:HOH1599 4.0 30.6 1.0 O B:HOH1550 4.1 36.5 1.0 CD B:LYS89 4.2 38.8 1.0 CZ B:PHE123 4.2 23.9 1.0 CE2 B:PHE123 4.4 29.2 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