Chlorine in PDB 8g65: Wildtype PTP1B in Complex with DES4799

All present enzymatic activity of Wildtype PTP1B in Complex with DES4799:
3.1.3.48;

The structure of Wildtype PTP1B in Complex with DES4799, PDB code: 8g65 was solved by J.B.Greisman, L.Willmore, C.Y.Yeh, F.Giordanetto, S.Shahamadtar, H.Nisonoff, P.Maragakis, D.E.Shaw, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.32 / 1.45
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	89.44, 89.44, 165.76, 90, 90, 90
R / Rfree (%)	13.4 / 18.8

The structure of Wildtype PTP1B in Complex with DES4799 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Wildtype PTP1B in Complex with DES4799 (pdb code 8g65). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Wildtype PTP1B in Complex with DES4799, PDB code: 8g65:

Chlorine binding site 1 out of 1 in the Wildtype PTP1B in Complex with DES4799


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Wildtype PTP1B in Complex with DES4799 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:23.3 occ:1.00 N B:VAL113 3.2 17.4 1.0 CA B:ARG112 3.6 15.8 0.5 CA B:ARG112 3.6 15.8 0.5 CE1 B:HIS175 3.7 15.0 1.0 CB B:ARG112 3.8 18.1 0.5 CB B:ARG112 3.8 18.3 0.5 C B:ARG112 3.9 15.6 1.0 O B:HOH617 3.9 34.6 1.0 CG2 B:VAL113 4.0 27.0 1.0 CG1 B:VAL113 4.0 20.8 1.0 CG B:ARG112 4.2 21.6 0.5 NE2 B:HIS175 4.2 13.7 1.0 CB B:VAL113 4.2 20.2 1.0 CA B:VAL113 4.3 18.0 1.0 CG B:ARG112 4.3 18.5 0.5 CE B:MET109 4.7 15.4 1.0 O B:ASN111 4.7 15.2 1.0 CH2 B:TRP125 4.8 14.7 1.0 CD B:ARG112 4.8 23.4 0.5 ND1 B:HIS175 4.8 13.8 1.0 N B:ARG112 4.9 16.3 1.0

J.B.Greisman, L.Willmore, C.Y.Yeh, F.Giordanetto, S.Shahamadtar, H.Nisonoff, P.Maragakis, D.E.Shaw. Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1B: From Molecular Dynamics Simulations to X-Ray Crystallography To Be Published.