Chlorine in PDB 6m1k: USP7 in Complex with A Novel Inhibitor

All present enzymatic activity of USP7 in Complex with A Novel Inhibitor:
3.4.19.12;

The structure of USP7 in Complex with A Novel Inhibitor, PDB code: 6m1k was solved by S.J.Liu, X.Y.Zhou, M.L.Li, H.B.Sun, X.A.Wen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.18 / 2.26
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.065, 69.2, 76.45, 90, 95.56, 90
R / Rfree (%)	23.3 / 26.9

The binding sites of Chlorine atom in the USP7 in Complex with A Novel Inhibitor (pdb code 6m1k). 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 A Novel Inhibitor, PDB code: 6m1k:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the USP7 in Complex with A Novel Inhibitor


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 A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:59.6 occ:1.00 CL1 A:EZF601 0.0 59.6 1.0 C17 A:EZF601 1.8 56.1 1.0 C16 A:EZF601 2.8 61.4 1.0 C18 A:EZF601 2.8 55.3 1.0 C19 A:EZF601 3.1 53.0 1.0 C21 A:EZF601 3.3 45.7 1.0 CG A:LYS420 3.5 57.6 1.0 CB A:ARG408 3.5 51.9 1.0 O A:ARG408 3.6 60.1 1.0 N22 A:EZF601 3.7 51.1 1.0 C A:ARG408 3.8 55.4 1.0 O33 A:EZF601 4.0 47.8 1.0 CD A:LYS420 4.0 55.3 1.0 CE A:LYS420 4.0 52.7 1.0 C13 A:EZF601 4.1 56.4 1.0 C15 A:EZF601 4.1 60.4 1.0 N A:PHE409 4.2 59.2 1.0 CA A:ARG408 4.3 53.1 1.0 CB A:LYS420 4.4 62.0 1.0 O A:HOH727 4.4 44.5 1.0 CB A:PHE409 4.5 66.9 1.0 C23 A:EZF601 4.6 44.0 1.0 ND1 A:HIS456 4.6 49.9 1.0 C14 A:EZF601 4.6 58.3 1.0 CG A:ARG408 4.7 47.1 1.0 C20 A:EZF601 4.7 45.3 1.0 CA A:PHE409 4.8 66.5 1.0 CA A:LYS420 4.8 64.8 1.0

Chlorine binding site 2 out of 2 in the USP7 in Complex with A Novel Inhibitor


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 A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:61.1 occ:1.00 CL1 B:EZF601 0.0 61.1 1.0 C17 B:EZF601 1.8 59.8 1.0 C18 B:EZF601 2.8 57.9 1.0 C16 B:EZF601 2.8 62.0 1.0 C19 B:EZF601 3.1 56.3 1.0 CG B:LYS420 3.4 56.9 1.0 C21 B:EZF601 3.4 51.5 1.0 CB B:ARG408 3.4 51.1 1.0 O B:ARG408 3.7 57.2 1.0 N22 B:EZF601 3.8 54.4 1.0 C B:ARG408 3.8 53.8 1.0 CE B:LYS420 3.8 58.6 1.0 CD B:LYS420 4.0 57.0 1.0 C13 B:EZF601 4.1 62.4 1.0 O33 B:EZF601 4.1 48.9 1.0 C15 B:EZF601 4.1 64.0 1.0 N B:PHE409 4.2 52.7 1.0 CB B:LYS420 4.2 60.8 1.0 CA B:ARG408 4.3 50.1 1.0 CG B:ARG408 4.6 47.0 1.0 CB B:PHE409 4.6 61.2 1.0 C14 B:EZF601 4.6 62.0 1.0 C23 B:EZF601 4.7 47.0 1.0 CA B:LYS420 4.7 62.6 1.0 O B:HOH702 4.8 49.9 1.0 CA B:PHE409 4.8 60.0 1.0 C20 B:EZF601 4.8 49.6 1.0 ND1 B:HIS456 4.8 54.3 1.0

M.Li, S.Liu, H.Chen, X.Zhou, J.Zhou, S.Zhou, H.Yuan, Q.L.Xu, J.Liu, K.Cheng, H.Sun, Y.Wang, C.Chen, X.Wen. N-Benzylpiperidinol Derivatives As Novel USP7 Inhibitors: Structure-Activity Relationships and X-Ray Crystallographic Studies. Eur.J.Med.Chem. V. 199 12279 2020.
ISSN: ISSN 0223-5234
PubMed: 32497973
DOI: 10.1016/J.EJMECH.2020.112279