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Chlorine in PDB 5ehr: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099

Enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099:
3.1.3.48;

Protein crystallography data

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099, PDB code: 5ehr 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) 24.89 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.190, 213.790, 55.890, 90.00, 96.88, 90.00
R / Rfree (%) 19.5 / 22.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099 (pdb code 5ehr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099, PDB code: 5ehr:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5ehr

Go back to Chlorine Binding Sites List in 5ehr
Chlorine binding site 1 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099


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 SHP099 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:24.1
occ:1.00
 CL1 A:5OD601 0.0 24.1 1.0
C15 A:5OD601 1.7 23.8 1.0
C16 A:5OD601 2.7 21.5 1.0
C8 A:5OD601 2.7 22.4 1.0
C1 A:5OD601 3.1 25.2 1.0
CL2 A:5OD601 3.1 28.9 1.0
O A:THR253 3.3 18.6 1.0
N7 A:5OD601 3.4 22.3 1.0
C6 A:5OD601 3.4 22.6 1.0
CA A:LEU254 3.5 16.0 1.0
C A:THR253 3.6 20.4 1.0
CG A:GLN257 3.6 24.8 1.0
N A:LEU254 3.6 17.5 1.0
CG A:ARG111 3.7 33.8 0.5
CG A:ARG111 3.7 22.0 0.5
CD A:ARG111 3.8 23.8 0.5
CG2 A:THR253 3.9 25.7 1.0
N2 A:5OD601 3.9 27.6 1.0
C17 A:5OD601 4.0 19.9 1.0
C19 A:5OD601 4.0 21.0 1.0
NE A:ARG111 4.0 39.6 0.5
CD A:ARG111 4.2 35.8 0.5
O A:HOH824 4.3 25.8 1.0
CB A:LEU254 4.3 15.3 1.0
N5 A:5OD601 4.4 22.7 1.0
CB A:GLN257 4.5 19.8 1.0
CZ A:ARG111 4.5 47.0 0.5
C A:LEU254 4.5 18.4 1.0
CB A:THR253 4.5 23.6 1.0
C18 A:5OD601 4.6 20.8 1.0
CD1 A:LEU254 4.6 22.8 1.0
O A:LEU254 4.6 16.9 1.0
CA A:THR253 4.7 16.5 1.0
CD A:GLN257 4.7 29.9 1.0
C3 A:5OD601 4.8 27.5 1.0
NH1 A:ARG111 4.9 18.6 0.5
NH2 A:ARG111 4.9 36.7 0.5
CB A:ARG111 5.0 20.6 0.5

Chlorine binding site 2 out of 4 in 5ehr

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Chlorine binding site 2 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099


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 SHP099 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:28.9
occ:1.00
 CL2 A:5OD601 0.0 28.9 1.0
C16 A:5OD601 1.7 21.5 1.0
C15 A:5OD601 2.7 23.8 1.0
C17 A:5OD601 2.7 19.9 1.0
CL1 A:5OD601 3.1 24.1 1.0
CD A:GLN495 3.6 22.9 1.0
CG A:GLN495 3.6 18.9 1.0
CG A:GLN257 3.6 24.8 1.0
CB A:GLN257 3.7 19.8 1.0
CB A:GLN495 3.8 17.6 1.0
CD1 A:LEU254 3.8 22.8 1.0
OE1 A:GLN495 3.9 19.7 1.0
NE2 A:GLN495 3.9 18.3 1.0
C8 A:5OD601 4.0 22.4 1.0
C18 A:5OD601 4.1 20.8 1.0
O A:HOH948 4.3 59.4 1.0
O A:HOH1035 4.3 33.8 1.0
NE A:ARG111 4.3 39.6 0.5
C19 A:5OD601 4.5 21.0 1.0
NH2 A:ARG111 4.7 36.7 0.5
CD A:GLN257 4.7 29.9 1.0
CD A:ARG111 4.8 23.8 0.5
O A:PRO491 4.8 14.7 1.0
CA A:LEU254 4.8 16.0 1.0
O A:LEU254 4.8 16.9 1.0
CZ A:ARG111 4.8 47.0 0.5
OE1 A:GLN257 4.9 27.6 1.0

Chlorine binding site 3 out of 4 in 5ehr

Go back to Chlorine Binding Sites List in 5ehr
Chlorine binding site 3 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:24.9
occ:1.00
 CL1 B:5OD601 0.0 24.9 1.0
C15 B:5OD601 1.7 21.5 1.0
C16 B:5OD601 2.7 23.9 1.0
C8 B:5OD601 2.7 22.1 1.0
C1 B:5OD601 3.1 21.6 1.0
CL2 B:5OD601 3.1 27.5 1.0
CD B:ARG111 3.1 29.6 0.5
O B:THR253 3.2 21.8 1.0
C6 B:5OD601 3.4 20.9 1.0
N7 B:5OD601 3.4 20.7 1.0
CA B:LEU254 3.5 17.4 1.0
CG B:GLN257 3.6 26.3 1.0
C B:THR253 3.6 21.8 1.0
CG B:ARG111 3.6 23.6 0.5
N B:LEU254 3.7 18.5 1.0
CD B:ARG111 3.7 25.2 0.5
CG2 B:THR253 3.8 18.9 1.0
N2 B:5OD601 4.0 25.6 1.0
NE B:ARG111 4.0 31.1 0.5
C19 B:5OD601 4.0 21.3 1.0
C17 B:5OD601 4.0 21.7 1.0
CG B:ARG111 4.2 24.4 0.5
CB B:LEU254 4.3 15.8 1.0
O B:HOH830 4.3 26.9 1.0
CB B:GLN257 4.4 19.0 1.0
CD1 B:LEU254 4.4 18.1 1.0
N5 B:5OD601 4.5 21.2 1.0
CB B:THR253 4.5 20.7 1.0
C18 B:5OD601 4.5 21.1 1.0
C B:LEU254 4.5 19.9 1.0
O B:LEU254 4.6 19.9 1.0
CZ B:ARG111 4.6 47.5 0.5
CA B:THR253 4.7 18.9 1.0
NH2 B:ARG111 4.7 24.0 0.5
CD B:GLN257 4.7 30.6 1.0
C3 B:5OD601 4.9 25.0 1.0
NE B:ARG111 4.9 28.9 0.5
CG B:LEU254 5.0 18.5 1.0

Chlorine binding site 4 out of 4 in 5ehr

Go back to Chlorine Binding Sites List in 5ehr
Chlorine binding site 4 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:27.5
occ:1.00
 CL2 B:5OD601 0.0 27.5 1.0
C16 B:5OD601 1.7 23.9 1.0
C15 B:5OD601 2.7 21.5 1.0
C17 B:5OD601 2.7 21.7 1.0
CL1 B:5OD601 3.1 24.9 1.0
CD B:GLN495 3.6 23.2 1.0
CD1 B:LEU254 3.6 18.1 1.0
CG B:GLN495 3.6 18.9 1.0
CB B:GLN495 3.7 17.9 1.0
CG B:GLN257 3.7 26.3 1.0
CB B:GLN257 3.7 19.0 1.0
OE1 B:GLN495 3.8 20.6 1.0
C8 B:5OD601 4.0 22.1 1.0
C18 B:5OD601 4.0 21.1 1.0
NE2 B:GLN495 4.1 18.9 1.0
O B:HOH1025 4.1 33.2 1.0
C19 B:5OD601 4.5 21.3 1.0
NE B:ARG111 4.6 31.1 0.5
CD B:ARG111 4.6 29.6 0.5
O B:PRO491 4.7 16.8 1.0
CA B:LEU254 4.7 17.4 1.0
CD B:ARG111 4.8 25.2 0.5
O B:LEU254 4.8 19.9 1.0
CD B:GLN257 4.8 30.6 1.0
CG B:LEU254 4.9 18.5 1.0
OE1 B:GLN257 5.0 25.0 1.0

Reference:

Y.P.Chen, M.J.Lamarche, H.M.Chan, P.Fekkes, J.Garcia-Fortanet, M.G.Acker, B.Antonakos, C.H.Chen, Z.Chen, V.G.Cooke, J.R.Dobson, Z.Deng, F.Fei, B.Firestone, M.Fodor, C.Fridrich, H.Gao, D.Grunenfelder, H.X.Hao, J.Jacob, S.Ho, K.Hsiao, Z.B.Kang, R.Karki, M.Kato, J.Larrow, L.R.La Bonte, F.Lenoir, G.Liu, S.Liu, D.Majumdar, M.J.Meyer, M.Palermo, L.Perez, M.Pu, E.Price, C.Quinn, S.Shakya, M.D.Shultz, J.Slisz, K.Venkatesan, P.Wang, M.Warmuth, S.Williams, G.Yang, J.Yuan, J.H.Zhang, P.Zhu, T.Ramsey, N.J.Keen, W.R.Sellers, T.Stams, P.D.Fortin. Allosteric Inhibition of SHP2 Phosphatase Inhibits Cancers Driven By Receptor Tyrosine Kinases. Nature V. 535 148 2016.
ISSN: ESSN 1476-4687
PubMed: 27362227
DOI: 10.1038/NATURE18621
Page generated: Fri Jul 26 07:20:31 2024

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