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

Enzymatic activity of 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;

Protein crystallography data

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

Bromine Binding Sites:

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 5n9r

Go back to Bromine Binding Sites List in 5n9r
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 5n9r

Go back to Bromine Binding Sites List in 5n9r
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

Reference:

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
Page generated: Mon Jul 7 08:47:48 2025

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