Chlorine in PDB 4cnn: High Resolution Structure of Salmonella Typhi Type I Dehydroquinase

All present enzymatic activity of High Resolution Structure of Salmonella Typhi Type I Dehydroquinase:
4.2.1.10;

The structure of High Resolution Structure of Salmonella Typhi Type I Dehydroquinase, PDB code: 4cnn was solved by J.M.Otero, A.L.Llamas-Saiz, M.Maneiro, A.Peon, E.Lence, H.Lamb, A.R.Hawkins, C.Gonzalez-Bello, M.J.Van Raaij, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.20 / 1.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.273, 44.422, 84.711, 90.00, 95.19, 90.00
R / Rfree (%)	13.134 / 14.872

The structure of High Resolution Structure of Salmonella Typhi Type I Dehydroquinase also contains other interesting chemical elements:

Sodium

(Na)

6 atoms

The binding sites of Chlorine atom in the High Resolution Structure of Salmonella Typhi Type I Dehydroquinase (pdb code 4cnn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the High Resolution Structure of Salmonella Typhi Type I Dehydroquinase, PDB code: 4cnn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the High Resolution Structure of Salmonella Typhi Type I Dehydroquinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High Resolution Structure of Salmonella Typhi Type I Dehydroquinase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1256 b:15.6 occ:1.00 O A:HOH2257 2.5 22.9 1.0 OG1 A:THR99 2.8 12.2 1.0 ND1 A:HIS96 3.1 6.6 1.0 CB A:THR99 3.4 9.8 1.0 O A:HOH2200 3.6 19.6 1.0 CA A:HIS96 3.6 6.1 1.0 CG2 A:THR99 3.8 10.9 1.0 CG A:HIS96 3.9 6.2 1.0 CB A:HIS96 3.9 6.4 1.0 O A:GLN95 4.0 7.7 1.0 CE1 A:HIS96 4.1 6.6 1.0 N A:HIS96 4.1 6.5 1.0 C A:GLN95 4.3 7.0 1.0 CG A:GLN95 4.3 12.3 0.5 CG A:GLN95 4.3 12.3 0.5 OE1 A:GLN95 4.3 16.8 0.5 CD A:GLN95 4.7 13.8 0.5 C A:HIS96 4.7 5.7 1.0 CA A:THR99 4.8 8.7 1.0 O A:HIS96 4.8 5.9 1.0 O A:HOH2251 4.9 19.9 1.0

Chlorine binding site 2 out of 2 in the High Resolution Structure of Salmonella Typhi Type I Dehydroquinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High Resolution Structure of Salmonella Typhi Type I Dehydroquinase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1257 b:33.0 occ:1.00 O A:HOH2030 2.7 25.4 1.0 O A:HOH2400 2.7 24.8 1.0 NZ A:LYS170 2.8 5.6 0.5 O A:HOH2112 3.0 29.4 1.0 O A:HOH2231 3.0 23.4 1.0 NZ A:LYS170 3.2 10.4 0.5 O A:HOH2175 3.3 14.4 1.0 CE A:LYS170 3.5 5.8 0.5 CE A:LYS170 3.7 9.3 0.5 SD A:MET203 3.9 15.6 0.5 CZ A:PHE225 4.0 14.3 1.0 CE1 A:PHE225 4.1 13.1 1.0 O A:HOH2178 4.2 41.6 1.0 CE2 A:PHE225 4.3 13.1 1.0 O A:HOH2085 4.3 15.2 1.0 CD2 A:HIS143 4.3 11.1 1.0 NE2 A:HIS143 4.3 10.9 1.0 CD1 A:PHE225 4.4 13.2 1.0 CB A:ALA172 4.5 7.4 1.0 CD2 A:PHE225 4.6 12.7 1.0 CE A:MET203 4.6 8.6 0.5 CG A:PHE225 4.6 12.0 1.0 O A:HOH2082 4.7 34.8 1.0 O A:HOH2083 4.7 39.8 1.0 O A:HOH2411 4.9 28.5 1.0 CD A:LYS170 4.9 5.7 0.5 NH2 A:ARG82 4.9 6.7 1.0

M.Maneiro, A.Peon, E.Lence, J.M.Otero, A.Llamas-Saiz, M.J.Vanraaij, H.Lamb, A.R.Hawkins, C.Gonzalez-Bello. Mechanistic Insight Into the Reaction Catalyzed By Type I Dehydroquinase To Be Published.