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Chlorine in PDB 6bmv: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP504

Enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP504

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP504:
3.1.3.48;

Protein crystallography data

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP504, PDB code: 6bmv was solved by T.Stams, M.Fodor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 108.44 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.420, 216.880, 55.860, 90.00, 97.30, 90.00
R / Rfree (%) 17.4 / 22.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP504 (pdb code 6bmv). 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 in Complex with Allosteric Inhibitor SHP504, PDB code: 6bmv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6bmv

Go back to Chlorine Binding Sites List in 6bmv
Chlorine binding site 1 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP504


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 in Complex with Allosteric Inhibitor SHP504 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:48.5
occ:1.00
CL1 A:DZS601 0.0 48.5 1.0
C11 A:DZS601 1.7 41.0 1.0
C10 A:DZS601 2.7 37.4 1.0
C12 A:DZS601 2.7 36.4 1.0
C9 A:DZS601 2.9 35.9 1.0
O A:HOH900 3.0 42.8 1.0
CA A:ASN281 3.5 30.6 1.0
O A:ASN281 3.5 32.5 1.0
CB A:ASN281 3.7 31.3 1.0
OD1 A:ASN281 3.7 44.2 1.0
CD1 A:LEU283 3.7 31.0 1.0
C A:ASN281 3.8 33.0 1.0
C15 A:DZS601 4.0 39.3 1.0
C13 A:DZS601 4.0 38.0 1.0
CG A:ASN281 4.0 44.3 1.0
CG A:LEU283 4.3 29.9 1.0
N2 A:DZS601 4.4 36.4 1.0
CD1 A:TYR80 4.4 34.3 1.0
O A:LYS280 4.4 32.2 1.0
C14 A:DZS601 4.5 40.6 1.0
NH2 A:ARG265 4.6 29.3 1.0
N A:ASN281 4.7 30.2 1.0
O A:HOH716 4.8 34.5 1.0
CE1 A:TYR80 4.9 34.6 1.0
N A:ILE282 5.0 28.3 1.0

Chlorine binding site 2 out of 2 in 6bmv

Go back to Chlorine Binding Sites List in 6bmv
Chlorine binding site 2 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP504


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 in Complex with Allosteric Inhibitor SHP504 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:41.2
occ:1.00
CL1 B:DZS601 0.0 41.2 1.0
C11 B:DZS601 1.7 36.3 1.0
C10 B:DZS601 2.7 32.0 1.0
C12 B:DZS601 2.7 35.6 1.0
C9 B:DZS601 3.0 29.4 1.0
O B:HOH759 3.0 32.3 1.0
O B:ASN281 3.4 32.4 1.0
CA B:ASN281 3.6 28.8 1.0
CD1 B:LEU283 3.7 29.6 1.0
ND2 B:ASN281 3.8 33.2 1.0
CB B:ASN281 3.8 31.1 1.0
C B:ASN281 3.8 31.1 1.0
C13 B:DZS601 4.0 36.8 1.0
C15 B:DZS601 4.0 33.6 1.0
CG B:ASN281 4.1 42.5 1.0
CG B:LEU283 4.3 29.0 1.0
CD1 B:TYR80 4.3 32.1 1.0
N2 B:DZS601 4.4 32.7 1.0
NH1 B:ARG265 4.5 23.4 1.0
C14 B:DZS601 4.6 35.4 1.0
O B:LYS280 4.6 34.1 1.0
O B:HOH773 4.7 35.1 1.0
N B:ASN281 4.9 28.2 1.0
CE1 B:TYR80 4.9 32.7 1.0
N B:ILE282 5.0 23.3 1.0

Reference:

M.Fodor, E.Price, P.Wang, H.Lu, A.Argintaru, Z.Chen, M.Glick, H.X.Hao, M.Kato, R.Koenig, J.R.Larochelle, G.Liu, E.Mcneill, D.Majumdar, G.A.Nishiguchi, L.B.Perez, G.Paris, C.M.Quinn, T.Ramsey, M.Sendzik, M.D.Shultz, S.L.Williams, T.Stams, S.C.Blacklow, M.G.Acker, M.J.Lamarche. Dual Allosteric Inhibition of SHP2 Phosphatase. Acs Chem. Biol. V. 13 647 2018.
ISSN: ESSN 1554-8937
PubMed: 29304282
DOI: 10.1021/ACSCHEMBIO.7B00980
Page generated: Sat Jul 12 11:58:07 2025

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