Chlorine in PDB 6bmx: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP844

Enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP844

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP844:
3.1.3.48;

Protein crystallography data

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP844, PDB code: 6bmx 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) 55.67 / 2.42
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.130, 214.996, 56.040, 90.00, 96.59, 90.00
R / Rfree (%) 16.7 / 25.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP844 (pdb code 6bmx). 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 SHP844, PDB code: 6bmx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6bmx

Go back to Chlorine Binding Sites List in 6bmx
Chlorine binding site 1 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP844


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 SHP844 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:34.8
occ:1.00
CL1 A:DYV601 0.0 34.8 1.0
C23 A:DYV601 1.7 38.2 1.0
C18 A:DYV601 2.7 39.5 1.0
C22 A:DYV601 2.7 39.8 1.0
C17 A:DYV601 3.0 38.5 1.0
O A:HOH842 3.1 28.2 1.0
O A:ASN281 3.5 31.1 1.0
CA A:ASN281 3.5 31.1 1.0
CB A:ASN281 3.6 33.5 1.0
CD1 A:LEU283 3.8 27.2 1.0
OD1 A:ASN281 3.8 25.2 1.0
C A:ASN281 3.9 31.6 1.0
CG A:ASN281 4.0 38.9 1.0
C19 A:DYV601 4.0 42.2 1.0
C21 A:DYV601 4.1 46.6 1.0
CD1 A:TYR80 4.1 33.2 1.0
N1 A:DYV601 4.5 38.4 1.0
CG A:LEU283 4.5 26.0 1.0
NH2 A:ARG265 4.5 25.3 1.0
CE1 A:TYR80 4.5 31.5 1.0
C20 A:DYV601 4.6 45.0 1.0
O A:HOH717 4.7 33.0 1.0
N A:ASN281 4.8 32.5 1.0
O A:LYS280 4.8 34.5 1.0
CG A:TYR80 5.0 32.0 1.0
CE2 A:PHE71 5.0 32.8 1.0

Chlorine binding site 2 out of 2 in 6bmx

Go back to Chlorine Binding Sites List in 6bmx
Chlorine binding site 2 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP844


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 SHP844 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:43.5
occ:1.00
CL1 B:DYV601 0.0 43.5 1.0
C23 B:DYV601 1.7 46.3 1.0
C22 B:DYV601 2.7 50.5 1.0
C18 B:DYV601 2.7 42.4 1.0
C17 B:DYV601 3.0 36.2 1.0
O B:HOH787 3.3 39.4 1.0
O B:ASN281 3.4 30.5 1.0
CA B:ASN281 3.5 30.4 1.0
CD1 B:LEU283 3.5 26.7 1.0
CB B:ASN281 3.6 28.9 1.0
ND2 B:ASN281 3.7 26.7 1.0
C B:ASN281 3.8 30.6 1.0
C21 B:DYV601 4.0 55.1 1.0
C19 B:DYV601 4.0 43.3 1.0
CG B:ASN281 4.0 41.3 1.0
CD2 B:TYR80 4.2 33.3 1.0
CG B:LEU283 4.3 26.7 1.0
C20 B:DYV601 4.5 49.2 1.0
N1 B:DYV601 4.5 35.6 1.0
CE2 B:TYR80 4.6 34.5 1.0
O B:LYS280 4.7 35.9 1.0
N B:ASN281 4.7 32.7 1.0
O B:HOH728 4.8 31.3 1.0
NH1 B:ARG265 4.9 25.1 1.0
CG B:TYR80 5.0 31.9 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 Dec 12 12:46:44 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy