Chlorine in PDB 6vn2: USP7 in Complex with Ligand Compound 18

Enzymatic activity of USP7 in Complex with Ligand Compound 18

All present enzymatic activity of USP7 in Complex with Ligand Compound 18:
3.4.19.12;

Protein crystallography data

The structure of USP7 in Complex with Ligand Compound 18, PDB code: 6vn2 was solved by P.R.Leger, D.J.Wustrow, D.X.Hu, S.Krapp, K.Maskos, M.Blaesse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.80 / 2.93
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 70.044, 65.339, 85.081, 90.00, 93.86, 90.00
R / Rfree (%) 22.2 / 29

Chlorine Binding Sites:

The binding sites of Chlorine atom in the USP7 in Complex with Ligand Compound 18 (pdb code 6vn2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the USP7 in Complex with Ligand Compound 18, PDB code: 6vn2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6vn2

Go back to Chlorine Binding Sites List in 6vn2
Chlorine binding site 1 out of 2 in the USP7 in Complex with Ligand Compound 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of USP7 in Complex with Ligand Compound 18 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:80.7
occ:1.00
CL1 A:R44601 0.0 80.7 1.0
C2 A:R44601 1.7 69.5 1.0
C7 A:R44601 2.7 74.7 1.0
C3 A:R44601 2.7 84.0 1.0
CG A:ARG408 3.7 68.2 1.0
CB A:ARG408 3.8 68.7 1.0
CB A:ASN512 3.8 0.2 1.0
CB A:HIS456 4.0 87.8 1.0
C6 A:R44601 4.0 86.7 1.0
C4 A:R44601 4.0 85.0 1.0
CB A:TYR514 4.1 62.2 1.0
CD A:ARG408 4.1 73.6 1.0
O A:ASN512 4.3 85.5 1.0
CD A:LYS420 4.4 97.3 1.0
C5 A:R44601 4.5 88.0 1.0
ND2 A:ASN512 4.5 0.4 1.0
ND1 A:HIS456 4.6 97.8 1.0
CG A:HIS456 4.6 93.3 1.0
CG A:ASN512 4.7 0.6 1.0
CG A:TYR514 4.7 61.8 1.0
C A:ASN512 4.8 89.7 1.0
NE A:ARG408 4.8 77.8 1.0
CD1 A:TYR514 4.9 63.7 1.0
CG A:LYS420 4.9 99.0 1.0
CE2 A:PHE409 4.9 99.2 1.0
CA A:ASN512 4.9 99.7 1.0
O A:ALA513 4.9 73.8 1.0

Chlorine binding site 2 out of 2 in 6vn2

Go back to Chlorine Binding Sites List in 6vn2
Chlorine binding site 2 out of 2 in the USP7 in Complex with Ligand Compound 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of USP7 in Complex with Ligand Compound 18 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:89.2
occ:1.00
CL1 B:R44601 0.0 89.2 1.0
C2 B:R44601 1.7 62.9 1.0
C3 B:R44601 2.7 74.9 1.0
C7 B:R44601 2.7 68.1 1.0
CG B:ARG408 3.7 78.5 1.0
CB B:ASN512 3.7 92.1 1.0
CB B:ARG408 3.9 85.8 1.0
C4 B:R44601 4.0 73.8 1.0
CB B:HIS456 4.0 84.2 1.0
C6 B:R44601 4.0 68.6 1.0
CD B:ARG408 4.1 80.6 1.0
CB B:TYR514 4.2 83.2 1.0
O B:ASN512 4.3 0.5 1.0
ND2 B:ASN512 4.4 0.8 1.0
ND1 B:HIS456 4.5 88.5 1.0
C5 B:R44601 4.5 63.9 1.0
CG B:ASN512 4.6 0.1 1.0
CD2 B:TYR514 4.6 81.3 1.0
CG B:HIS456 4.6 86.4 1.0
CD B:LYS420 4.7 0.5 1.0
C B:ASN512 4.8 96.2 1.0
CA B:ASN512 4.8 92.8 1.0
CG B:TYR514 4.8 81.7 1.0
CE1 B:PHE409 4.8 98.3 1.0
NE B:ARG408 4.8 76.9 1.0
O B:ALA513 5.0 92.9 1.0

Reference:

P.R.Leger, D.X.Hu, B.Biannic, M.Bui, X.Han, E.Karbarz, J.Maung, A.Okano, M.Osipov, G.M.Shibuya, K.Young, C.Higgs, B.Abraham, D.Bradford, C.Cho, C.Colas, S.Jacobson, Y.M.Ohol, D.Pookot, P.Rana, J.Sanchez, N.Shah, M.Sun, S.Wong, D.G.Brockstedt, P.D.Kassner, J.B.Schwarz, D.J.Wustrow. Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with in Vivo Anti-Tumor Activity. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32302140
DOI: 10.1021/ACS.JMEDCHEM.0C00245
Page generated: Sat Dec 12 14:22:16 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy