Chlorine in PDB 3u0x: Crystal Structure of the B-Specific-1,3-Galactosyltransferase (Gtb) in Complex with Compound 382

All present enzymatic activity of Crystal Structure of the B-Specific-1,3-Galactosyltransferase (Gtb) in Complex with Compound 382:
2.4.1.37;

The structure of Crystal Structure of the B-Specific-1,3-Galactosyltransferase (Gtb) in Complex with Compound 382, PDB code: 3u0x was solved by M.M.Palcic, R.Jorgensen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.44 / 1.85
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	122.150, 151.790, 72.340, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 19

The binding sites of Chlorine atom in the Crystal Structure of the B-Specific-1,3-Galactosyltransferase (Gtb) in Complex with Compound 382 (pdb code 3u0x). 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 the B-Specific-1,3-Galactosyltransferase (Gtb) in Complex with Compound 382, PDB code: 3u0x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the B-Specific-1,3-Galactosyltransferase (Gtb) in Complex with Compound 382


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 the B-Specific-1,3-Galactosyltransferase (Gtb) in Complex with Compound 382 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl355 b:44.4 occ:1.00 O A:HOH447 3.3 30.7 1.0 O A:PHE244 3.3 17.8 1.0 NE A:ARG248 3.4 14.2 1.0 NZ A:LYS258 3.7 44.3 1.0 CG A:ARG248 3.9 13.8 1.0 O A:GLU242 4.2 18.4 1.0 NH2 A:ARG248 4.2 11.6 1.0 CD A:ARG248 4.3 14.6 1.0 CZ A:ARG248 4.3 14.4 1.0 CA A:THR245 4.3 14.1 1.0 C A:PHE244 4.3 15.9 1.0 CE A:LYS258 4.5 42.0 1.0 O A:HOH537 4.6 44.1 1.0 O A:TYR246 4.7 13.6 1.0 N A:THR245 4.8 14.7 1.0 O A:ALA243 4.9 16.9 1.0 N A:TYR246 4.9 15.2 1.0 C A:THR245 4.9 16.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the B-Specific-1,3-Galactosyltransferase (Gtb) in Complex with Compound 382


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 the B-Specific-1,3-Galactosyltransferase (Gtb) in Complex with Compound 382 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:47.2 occ:1.00 N A:ARG68 3.3 14.4 1.0 CB A:PRO67 3.8 18.0 1.0 CA A:PRO67 3.9 15.8 1.0 CB A:ARG68 4.0 11.9 1.0 NH2 B:ARG312 4.0 29.0 0.5 C A:PRO67 4.1 15.5 1.0 O A:HOH440 4.1 20.7 1.0 CA A:ARG68 4.3 13.9 1.0 NH1 B:ARG312 4.3 25.9 0.5 NH1 B:ARG312 4.4 28.8 0.5 CZ B:ARG312 4.5 28.0 0.5

R.Jorgensen, L.L.Grimm, N.Sindhuwinata, T.Peters, M.M.Palcic. A Novel Compound From A Molecular Fragment Library Screen Inhibits Glycosyltransferases By Displacing the Metal Ion and Interfering with Substrate Binding To Be Published.