Bromine in PDB 8sz3: Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 7J

All present enzymatic activity of Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 7J:
2.4.1.149;

The structure of Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 7J, PDB code: 8sz3 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)	29.14 / 2.32
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	82.375, 76.405, 128.019, 90, 102.58, 90
R / Rfree (%)	26.1 / 28.7

The binding sites of Bromine atom in the Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 7J (pdb code 8sz3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 7J, PDB code: 8sz3:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 7J


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 7J within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:67.2 occ:1.00 BR11 A:X18401 0.0 67.2 1.0 C10 A:X18401 1.9 44.0 1.0 C12 A:X18401 2.9 42.1 1.0 C09 A:X18401 2.9 37.1 1.0 CZ A:ARG115 3.4 48.4 1.0 NE A:ARG115 3.6 46.3 1.0 NH2 A:ARG115 3.6 50.8 1.0 NH1 A:ARG115 3.8 47.6 1.0 O A:LYS288 4.0 51.4 1.0 CG A:LYS288 4.1 48.0 1.0 CD A:ARG115 4.1 46.0 1.0 N08 A:X18401 4.1 38.4 1.0 C13 A:X18401 4.2 39.8 1.0 CA A:LYS288 4.3 52.0 1.0 CD2 A:PHE217 4.3 36.1 1.0 CE2 A:PHE217 4.5 38.4 1.0 CB A:LYS288 4.6 51.8 1.0 C A:LYS288 4.6 51.0 1.0 C07 A:X18401 4.7 36.5 1.0 O A:HOH531 4.9 40.7 1.0

Bromine binding site 2 out of 2 in the Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 7J


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Human Beta 1,3-N-Acetylglucosaminyltransferase 2 with Compound 7J within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:58.8 occ:1.00 BR11 B:X18401 0.0 58.8 1.0 C10 B:X18401 1.9 39.9 1.0 C09 B:X18401 2.9 38.3 1.0 C12 B:X18401 2.9 37.2 1.0 CZ B:ARG115 3.4 43.7 1.0 NE B:ARG115 3.5 40.9 1.0 NH2 B:ARG115 3.7 44.5 1.0 NH1 B:ARG115 3.8 41.2 1.0 O B:LYS288 3.9 44.4 1.0 CD B:ARG115 4.1 40.6 1.0 CD2 B:PHE217 4.1 33.3 1.0 N08 B:X18401 4.1 38.2 1.0 C13 B:X18401 4.2 34.3 1.0 CA B:LYS288 4.3 45.7 1.0 CE2 B:PHE217 4.3 35.6 1.0 CG B:LYS288 4.4 42.9 1.0 O B:HOH534 4.5 34.3 1.0 CB B:LYS288 4.6 46.1 1.0 C B:LYS288 4.6 46.4 1.0 C07 B:X18401 4.7 36.3 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