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

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

The structure of Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Carbaphosphonate, PDB code: 1nvb 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)	30.00 / 2.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	131.550, 84.190, 73.740, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 27.2

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

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ and Carbaphosphonate (pdb code 1nvb). 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 Carbaphosphonate, PDB code: 1nvb:
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 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+ and Carbaphosphonate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:31.4 occ:1.00 N A:VAL185 3.5 17.8 1.0 CG2 A:VAL185 3.7 14.7 1.0 CA A:PRO184 4.0 13.8 1.0 CB A:PRO184 4.1 7.8 1.0 CB A:VAL185 4.1 13.2 1.0 C A:PRO184 4.2 14.2 1.0 CA A:VAL185 4.4 19.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of 3-Dehydroquinate Synthase (Dhqs) in Complex with ZN2+ 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+ and Carbaphosphonate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:41.6 occ:1.00 NE A:ARG105 3.2 23.9 1.0 NH2 A:ARG105 3.5 19.2 1.0 O A:GLY131 3.6 22.3 1.0 O A:MET129 3.6 5.8 1.0 CZ A:ARG105 3.7 16.7 1.0 O A:ARG130 3.9 11.6 1.0 C A:ARG130 4.0 12.7 1.0 N A:GLY131 4.1 10.8 1.0 CB A:ARG130 4.2 7.2 1.0 CD A:ARG105 4.2 15.4 1.0 O A:HOH666 4.2 29.2 1.0 CA A:GLY131 4.2 9.2 1.0 C A:GLY131 4.3 14.0 1.0 O A:HOH631 4.5 5.0 1.0 CA A:ARG130 4.6 11.0 1.0 CG A:ARG105 4.7 17.0 1.0 C A:MET129 4.7 4.7 1.0 NH1 A:ARG105 4.9 15.4 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