Bromine in PDB 5n9r: Crystal Structure of USP7 in Complex with A Potent, Selective and Reversible Small-Molecule Inhibitor

All present enzymatic activity of Crystal Structure of USP7 in Complex with A Potent, Selective and Reversible Small-Molecule Inhibitor:
3.4.19.12;

The structure of Crystal Structure of USP7 in Complex with A Potent, Selective and Reversible Small-Molecule Inhibitor, PDB code: 5n9r was solved by T.Harrison, G.Gavory, C.O'dowd, M.Helm, I.Flasz, E.Arkoudis, A.Dossang, C.Hughes, E.Cassidy, K.Mcclelland, E.Odrzywol, N.Page, O.Barker, H.Miel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.23
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.940, 66.940, 81.090, 90.00, 105.09, 90.00
R / Rfree (%)	14.8 / 21.2

The binding sites of Bromine atom in the Crystal Structure of USP7 in Complex with A Potent, Selective and Reversible Small-Molecule Inhibitor (pdb code 5n9r). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of USP7 in Complex with A Potent, Selective and Reversible Small-Molecule Inhibitor, PDB code: 5n9r:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of USP7 in Complex with A Potent, Selective and Reversible Small-Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of USP7 in Complex with A Potent, Selective and Reversible Small-Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1003 b:70.2 occ:1.00 BR A:8RN1003 0.0 70.2 1.0 C5 A:8RN1003 1.9 53.6 1.0 C1 A:8RN1003 2.9 44.6 1.0 C4 A:8RN1003 2.9 48.8 1.0 N A:8RN1003 3.3 40.2 1.0 O A:HOH1384 3.3 75.0 1.0 O A:HOH1386 3.5 67.0 1.0 NE2 A:GLN297 3.8 39.0 1.0 CG A:GLN351 3.9 41.8 1.0 O A:HOH1275 4.0 68.3 1.0 C A:8RN1003 4.1 45.1 1.0 O A:HOH1219 4.1 56.3 1.0 O A:HOH1113 4.2 49.9 1.0 O A:HOH1255 4.2 45.4 1.0 OD2 A:ASP295 4.3 44.7 1.0 S A:8RN1003 4.3 47.1 1.0 CB A:GLN351 4.4 41.9 1.0 CE A:MET407 4.4 55.1 1.0 O A:HOH1394 4.5 66.1 1.0 C2 A:8RN1003 4.6 44.0 1.0 CG A:MET407 4.8 50.5 1.0 CG A:ASP295 4.8 45.3 1.0 CD A:GLN351 4.9 44.0 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of USP7 in Complex with A Potent, Selective and Reversible Small-Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of USP7 in Complex with A Potent, Selective and Reversible Small-Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1006 b:71.3 occ:1.00 BR B:8RN1006 0.0 71.3 1.0 C5 B:8RN1006 1.9 51.3 1.0 C1 B:8RN1006 2.9 50.1 1.0 C4 B:8RN1006 2.9 52.3 1.0 N B:8RN1006 3.3 46.2 1.0 O B:HOH1300 3.4 72.0 1.0 NE2 B:GLN297 3.8 42.6 1.0 CG B:GLN351 3.9 45.4 1.0 O B:HOH1148 3.9 55.3 1.0 C B:8RN1006 4.1 50.3 1.0 S B:8RN1006 4.3 51.9 1.0 O B:DMS1003 4.4 66.8 0.7 CB B:GLN351 4.4 45.1 1.0 OD2 B:ASP295 4.5 53.2 1.0 CE B:MET407 4.6 63.4 1.0 C2 B:8RN1006 4.6 47.1 1.0 S B:DMS1003 4.7 85.2 0.7 CG B:MET407 4.8 54.2 1.0 O B:HOH1146 4.8 62.2 1.0 CD B:GLN351 4.9 46.3 1.0

G.Gavory, C.R.O'dowd, M.D.Helm, J.Flasz, E.Arkoudis, A.Dossang, C.Hughes, E.Cassidy, K.Mcclelland, E.Odrzywol, N.Page, O.Barker, H.Miel, T.Harrison. Discovery and Characterization of Highly Potent and Selective Allosteric USP7 Inhibitors. Nat. Chem. Biol. V. 14 118 2018.
ISSN: ESSN 1552-4469
PubMed: 29200206
DOI: 10.1038/NCHEMBIO.2528