Chlorine in PDB 8tic: Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 1

All present enzymatic activity of Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 1:
2.4.1.149;

The structure of Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 1, PDB code: 8tic was solved by A.Sudom, X.Min, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.98 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.142, 92.394, 203.432, 90, 90, 90
R / Rfree (%)	21.2 / 26.6

The binding sites of Chlorine atom in the Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 1 (pdb code 8tic). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 1, PDB code: 8tic:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl504 b:40.4 occ:1.00 N C:ARG157 3.5 36.5 1.0 CA C:HIS154 3.5 36.5 1.0 N C:ALA156 3.7 40.4 1.0 O A:HOH509 3.7 26.2 1.0 CG C:ARG157 3.7 43.2 1.0 CB C:ALA156 3.8 26.7 1.0 C C:HIS154 3.8 37.0 1.0 N C:PHE155 4.0 31.2 1.0 CA C:ALA156 4.1 29.6 1.0 O C:PRO153 4.1 31.6 1.0 CB C:HIS154 4.2 30.7 1.0 CB C:ARG157 4.2 37.6 1.0 C C:ALA156 4.2 35.3 1.0 CD C:ARG157 4.3 33.4 1.0 O C:HIS154 4.4 37.8 1.0 CA C:ARG157 4.4 36.2 1.0 CD2 C:HIS154 4.4 30.9 1.0 NE C:ARG157 4.5 32.2 1.0 CG C:HIS154 4.6 30.1 1.0 N C:HIS154 4.6 29.6 1.0 C C:PHE155 4.6 30.8 1.0 C C:PRO153 4.8 24.7 1.0 CG C:PRO380 4.9 36.3 1.0 CA C:PHE155 4.9 28.3 1.0

Chlorine binding site 2 out of 2 in the Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl502 b:43.8 occ:1.00 O B:HOH505 3.1 30.5 1.0 CA D:HIS154 3.7 29.1 1.0 CG D:ARG157 3.9 31.6 1.0 CB D:ALA156 3.9 29.5 1.0 N D:ARG157 4.0 30.5 1.0 N D:ALA156 4.1 33.1 1.0 O D:PRO153 4.1 32.9 1.0 C D:HIS154 4.2 36.8 1.0 CD2 D:HIS154 4.3 22.6 1.0 CB D:HIS154 4.3 29.2 1.0 CA D:ALA156 4.4 32.9 1.0 N D:PHE155 4.4 37.5 1.0 CG D:HIS154 4.5 30.0 1.0 CB D:ARG157 4.6 32.0 1.0 NE D:ARG157 4.6 34.3 1.0 C D:ALA156 4.6 33.3 1.0 CD D:ARG157 4.6 24.4 1.0 N D:HIS154 4.8 32.1 1.0 O D:HIS154 4.8 37.1 1.0 C D:PRO153 4.8 34.2 1.0 CA D:ARG157 4.9 35.9 1.0 O B:PRO153 5.0 33.7 1.0

J.J.Jackson, A.C.Siegmund, W.J.Bai, A.B.Reed, A.B.Birkholz, I.D.G.Campuzano, A.Crequer-Grandhomme, R.Hu, R.V.Modak, A.Sudom, N.Javier, C.Sanders, M.C.Lo, F.Xie, V.J.Cee, P.Manzanillo, J.G.Allen. Imidazolone As An Amide Bioisostere in the Development of Beta-1,3- N -Acetylglucosaminyltransferase 2 (B3GNT2) Inhibitors. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37988652
DOI: 10.1021/ACS.JMEDCHEM.3C01517