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Chlorine in PDB 6bn5: Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2

Enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2:
3.1.3.48;

Protein crystallography data

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2, PDB code: 6bn5 was solved by S.C.Blacklow, T.Stams, M.Fodor, J.R.Larochelle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.38 / 2.22
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.190, 212.234, 55.472, 90.00, 96.23, 90.00
R / Rfree (%) 23.6 / 29.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2 (pdb code 6bn5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2, PDB code: 6bn5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6bn5

Go back to Chlorine Binding Sites List in 6bn5
Chlorine binding site 1 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:60.9
occ:1.00
CL1 A:DZJ601 0.0 60.9 1.0
C1 A:DZJ601 1.7 55.3 1.0
C6 A:DZJ601 2.7 54.2 1.0
C2 A:DZJ601 2.8 52.0 1.0
CG2 A:THR253 3.4 38.2 1.0
O A:GLU250 3.8 37.2 1.0
N A:LEU254 3.8 29.6 1.0
CB A:PRO491 3.8 35.1 1.0
CB A:THR253 3.8 36.8 1.0
C5 A:DZJ601 4.0 52.8 1.0
C3 A:DZJ601 4.1 51.0 1.0
C A:THR253 4.1 32.4 1.0
CA A:LEU254 4.2 30.3 1.0
CG A:PRO491 4.2 40.4 1.0
CB A:LEU254 4.3 30.0 1.0
CG A:GLU250 4.3 51.7 1.0
CA A:THR253 4.6 29.4 1.0
C4 A:DZJ601 4.6 51.3 1.0
O A:THR253 4.7 31.9 1.0
C A:GLU250 4.8 39.3 1.0

Chlorine binding site 2 out of 2 in 6bn5

Go back to Chlorine Binding Sites List in 6bn5
Chlorine binding site 2 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:51.9
occ:1.00
CL1 B:DZJ601 0.0 51.9 1.0
C1 B:DZJ601 1.7 44.4 1.0
C6 B:DZJ601 2.7 42.2 1.0
C2 B:DZJ601 2.8 41.9 1.0
O B:GLU250 3.4 42.7 1.0
CG2 B:THR253 3.4 34.6 1.0
CB B:PRO491 3.6 39.6 1.0
CG B:PRO491 3.8 44.0 1.0
CB B:THR253 3.9 35.6 1.0
CG B:GLU250 3.9 50.4 1.0
N B:LEU254 3.9 33.4 1.0
C5 B:DZJ601 4.0 42.7 1.0
CG2 B:THR219 4.1 36.5 1.0
C3 B:DZJ601 4.1 41.0 1.0
C B:THR253 4.2 36.7 1.0
CA B:LEU254 4.3 32.0 1.0
CB B:LEU254 4.3 32.0 1.0
C B:GLU250 4.4 41.5 1.0
O B:THR253 4.6 35.2 1.0
CA B:THR253 4.6 32.9 1.0
C4 B:DZJ601 4.6 41.7 1.0
CA B:GLU250 4.7 39.5 1.0
OE1 B:GLU250 4.8 74.9 1.0
CD B:GLU250 4.8 76.8 1.0
CD1 B:LEU254 4.9 34.8 1.0
CB B:GLU250 4.9 40.7 1.0

Reference:

J.R.Larochelle, M.Fodor, J.M.Ellegast, X.Liu, V.Vemulapalli, M.Mohseni, T.Stams, S.J.Buhrlage, K.Stegmaier, M.J.Lamarche, M.G.Acker, S.C.Blacklow. Identification of An Allosteric Benzothiazolopyrimidone Inhibitor of the Oncogenic Protein Tyrosine Phosphatase SHP2. Bioorg. Med. Chem. V. 25 6479 2017.
ISSN: ESSN 1464-3391
PubMed: 29089257
DOI: 10.1016/J.BMC.2017.10.025
Page generated: Fri Jul 26 22:56:01 2024

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