Chlorine in PDB 8u0h: Crystal Structure of PTPN2 with A Protac

All present enzymatic activity of Crystal Structure of PTPN2 with A Protac:
3.1.3.48;

The structure of Crystal Structure of PTPN2 with A Protac, PDB code: 8u0h was solved by R.Jain, K.Longenecker, W.Qiu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.59 / 1.93
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	77.18, 126.51, 150.21, 90, 90, 90
R / Rfree (%)	17.3 / 19.2

The structure of Crystal Structure of PTPN2 with A Protac also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of PTPN2 with A Protac (pdb code 8u0h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of PTPN2 with A Protac, PDB code: 8u0h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of PTPN2 with A Protac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of PTPN2 with A Protac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:27.2 occ:1.00 CL A:UB0801 0.0 27.2 1.0 C5 A:UB0801 1.7 22.9 1.0 C6 A:UB0801 2.7 25.8 1.0 C2 A:UB0801 2.7 20.3 1.0 O2 A:UB0801 3.0 24.7 1.0 C8 A:UB0801 3.2 22.1 1.0 CG1 A:ILE220 3.3 23.1 1.0 C7 A:UB0801 3.3 23.4 1.0 C3 A:UB0801 3.4 25.5 1.0 OE1 A:GLN260 3.5 25.2 1.0 O A:HOH977 3.5 25.8 1.0 CD1 A:ILE220 3.6 23.4 1.0 CG A:GLN260 3.7 21.0 1.0 CB A:GLN260 3.8 22.3 1.0 CD A:GLN260 3.8 26.9 1.0 C1 A:UB0801 4.0 20.2 1.0 N A:GLY221 4.0 23.0 1.0 CB A:ALA218 4.1 21.8 1.0 S A:UB0801 4.2 23.8 1.0 CA A:GLY221 4.3 23.2 1.0 C9 A:UB0801 4.3 26.1 1.0 C4 A:UB0801 4.3 30.0 1.0 C45 A:UB0801 4.5 24.7 1.0 CE2 A:PHE183 4.7 26.6 1.0 O4 A:UB0801 4.7 23.5 1.0 NE2 A:GLN260 4.7 24.8 1.0 CB A:ILE220 4.7 22.0 1.0 N A:UB0801 4.7 24.8 1.0 C A:ILE220 4.8 25.1 1.0 O A:HOH938 5.0 23.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of PTPN2 with A Protac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of PTPN2 with A Protac within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:32.1 occ:1.00 CL B:UB0801 0.0 32.1 1.0 C5 B:UB0801 1.7 24.4 1.0 C2 B:UB0801 2.7 25.7 1.0 C6 B:UB0801 2.7 23.9 1.0 O2 B:UB0801 3.0 30.4 1.0 C8 B:UB0801 3.1 29.5 1.0 C7 B:UB0801 3.3 27.7 1.0 C3 B:UB0801 3.3 28.5 1.0 CG1 B:ILE220 3.4 26.4 1.0 OE1 B:GLN260 3.5 31.9 1.0 O B:HOH961 3.5 28.0 1.0 CD1 B:ILE220 3.6 27.7 1.0 CG B:GLN260 3.7 27.3 1.0 CD B:GLN260 3.8 35.2 1.0 CB B:GLN260 3.8 21.5 1.0 C1 B:UB0801 3.9 27.3 1.0 CB B:ALA218 4.1 24.1 1.0 N B:GLY221 4.1 27.5 1.0 S B:UB0801 4.2 29.2 1.0 C4 B:UB0801 4.2 34.2 1.0 C9 B:UB0801 4.3 30.2 1.0 CA B:GLY221 4.4 27.3 1.0 CE2 B:PHE183 4.5 31.6 1.0 C45 B:UB0801 4.5 27.8 1.0 O4 B:UB0801 4.6 27.1 1.0 NE2 B:GLN260 4.7 31.0 1.0 N B:UB0801 4.7 29.2 1.0 CB B:ILE220 4.9 24.1 1.0 C B:ILE220 4.9 27.7 1.0 CZ B:PHE183 5.0 29.1 1.0 O3 B:UB0801 5.0 30.4 1.0

Q.Hao, M.K.Rathinaswamy, K.L.Klinge, M.Bratkowski, A.Mafi, C.K.Baumgartner, K.M.Hamel, G.K.Veits, R.Jain, C.Catalano, M.Fitzgerald, A.W.Hird, E.Park, H.U.Vora, J.A.Henderson, K.Longenecker, C.W.Hutchins, W.Qiu, G.Scapin, Q.Sun, V.S.Stoll, C.Sun, P.Li, D.Eaton, D.Stokoe, S.L.Fisher, C.G.Nasveschuk, M.Paddock, M.E.Kort. Mechanistic Insights Into A Heterobifunctional Degrader-Induced PTPN2/N1 Complex. Commun Chem V. 7 183 2024.
ISSN: ESSN 2399-3669
PubMed: 39152201
DOI: 10.1038/S42004-024-01263-7