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Chlorine in PDB 5ehp: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836

Enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836:
3.1.3.48;

Protein crystallography data

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836, PDB code: 5ehp 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) 27.09 / 1.85
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.310, 213.730, 55.980, 90.00, 96.82, 90.00
R / Rfree (%) 17.5 / 20.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836 (pdb code 5ehp). 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 SHP836, PDB code: 5ehp:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5ehp

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Chlorine binding site 1 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836


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 SHP836 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:30.5
occ:1.00
 CL1 A:5OA601 0.0 30.5 1.0
C8 A:5OA601 1.7 28.4 1.0
C7 A:5OA601 2.7 29.0 1.0
C9 A:5OA601 2.7 26.9 1.0
CL2 A:5OA601 3.1 36.0 1.0
CD A:GLN495 3.5 27.9 1.0
CG A:GLN257 3.6 33.6 1.0
CG A:GLN495 3.6 25.7 1.0
CB A:GLN257 3.6 24.9 1.0
CD1 A:LEU254 3.7 25.3 1.0
CB A:GLN495 3.8 19.8 1.0
NE2 A:GLN495 3.8 22.1 1.0
NH2 A:ARG111 3.9 33.4 0.5
OE1 A:GLN495 3.9 25.2 1.0
C12 A:5OA601 4.0 25.1 1.0
C10 A:5OA601 4.0 23.4 1.0
O A:HOH919 4.1 45.2 1.0
C11 A:5OA601 4.5 24.8 1.0
CZ A:ARG111 4.5 39.6 0.5
O A:LEU254 4.6 20.6 1.0
CA A:LEU254 4.7 19.2 1.0
CD A:GLN257 4.7 42.4 1.0
O A:PRO491 4.8 19.8 1.0
OE1 A:GLN257 4.9 37.5 1.0
CD A:ARG111 4.9 35.7 0.5
NE A:ARG111 5.0 37.7 0.5
CD A:ARG111 5.0 31.0 0.5
CG A:LEU254 5.0 23.5 1.0

Chlorine binding site 2 out of 4 in 5ehp

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Chlorine binding site 2 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836


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 SHP836 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:36.0
occ:1.00
 CL2 A:5OA601 0.0 36.0 1.0
C7 A:5OA601 1.7 29.0 1.0
C12 A:5OA601 2.7 25.1 1.0
C8 A:5OA601 2.7 28.4 1.0
C13 A:5OA601 3.0 25.9 1.0
CL1 A:5OA601 3.1 30.5 1.0
O A:THR253 3.3 21.6 1.0
C18 A:5OA601 3.3 25.0 1.0
N19 A:5OA601 3.3 25.0 1.0
CA A:LEU254 3.4 19.2 1.0
C A:THR253 3.5 23.8 1.0
N A:LEU254 3.6 19.0 1.0
CG A:GLN257 3.6 33.6 1.0
CG A:ARG111 3.7 36.8 0.5
CD A:ARG111 3.7 35.7 0.5
CG A:ARG111 3.8 35.6 0.5
CG2 A:THR253 3.9 29.2 1.0
C14 A:5OA601 3.9 25.7 1.0
CD A:ARG111 3.9 31.0 0.5
C11 A:5OA601 4.0 24.8 1.0
C9 A:5OA601 4.0 26.9 1.0
NE A:ARG111 4.1 37.7 0.5
O A:HOH769 4.2 36.0 1.0
CB A:LEU254 4.3 18.9 1.0
N17 A:5OA601 4.3 25.5 1.0
CB A:GLN257 4.5 24.9 1.0
CB A:THR253 4.5 28.8 1.0
C A:LEU254 4.5 20.6 1.0
CD1 A:LEU254 4.5 25.3 1.0
CZ A:ARG111 4.5 39.6 0.5
C10 A:5OA601 4.5 23.4 1.0
O A:LEU254 4.6 20.6 1.0
NH2 A:ARG111 4.6 33.4 0.5
CA A:THR253 4.6 22.9 1.0
N15 A:5OA601 4.7 24.2 1.0
CD A:GLN257 4.8 42.4 1.0
C16 A:5OA601 4.9 27.1 1.0

Chlorine binding site 3 out of 4 in 5ehp

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Chlorine binding site 3 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836


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 SHP836 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:31.2
occ:1.00
 CL1 B:5OA601 0.0 31.2 1.0
C8 B:5OA601 1.8 29.2 1.0
C7 B:5OA601 2.7 31.5 1.0
C9 B:5OA601 2.8 27.3 1.0
CL2 B:5OA601 3.1 37.6 1.0
CD B:GLN495 3.5 30.9 1.0
CG B:GLN257 3.5 30.5 1.0
CB B:GLN257 3.6 24.8 1.0
CG B:GLN495 3.6 23.4 1.0
CD1 B:LEU254 3.7 26.1 1.0
OE1 B:GLN495 3.8 25.4 1.0
CB B:GLN495 3.8 21.0 1.0
NE2 B:GLN495 3.8 21.4 1.0
C12 B:5OA601 4.1 28.7 1.0
C10 B:5OA601 4.1 25.9 1.0
O B:HOH998 4.2 39.4 1.0
O B:HOH965 4.5 38.4 1.0
C11 B:5OA601 4.6 26.7 1.0
O B:LEU254 4.6 22.5 1.0
CD B:GLN257 4.7 42.8 1.0
CA B:LEU254 4.7 22.2 1.0
OE1 B:GLN257 4.8 36.9 1.0
O B:PRO491 4.9 21.7 1.0
CG B:LEU254 5.0 25.8 1.0

Chlorine binding site 4 out of 4 in 5ehp

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Chlorine binding site 4 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836


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 SHP836 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:37.6
occ:1.00
 CL2 B:5OA601 0.0 37.6 1.0
C7 B:5OA601 1.7 31.5 1.0
C8 B:5OA601 2.7 29.2 1.0
C12 B:5OA601 2.7 28.7 1.0
C13 B:5OA601 3.0 29.5 1.0
CL1 B:5OA601 3.1 31.2 1.0
N19 B:5OA601 3.3 28.1 1.0
C18 B:5OA601 3.3 30.1 1.0
O B:THR253 3.3 26.2 1.0
CA B:LEU254 3.5 22.2 1.0
CG B:GLN257 3.6 30.5 1.0
CG B:ARG111 3.6 35.1 1.0
C B:THR253 3.6 27.1 1.0
N B:LEU254 3.7 23.7 1.0
CD B:ARG111 3.8 36.8 1.0
CG2 B:THR253 3.9 27.1 1.0
C14 B:5OA601 4.0 29.7 1.0
C9 B:5OA601 4.0 27.3 1.0
C11 B:5OA601 4.0 26.7 1.0
O B:HOH839 4.2 40.0 1.0
CB B:LEU254 4.3 21.8 1.0
N17 B:5OA601 4.3 31.7 1.0
C10 B:5OA601 4.5 25.9 1.0
CB B:GLN257 4.5 24.8 1.0
CB B:THR253 4.5 27.5 1.0
CD1 B:LEU254 4.5 26.1 1.0
C B:LEU254 4.6 23.3 1.0
O B:LEU254 4.7 22.5 1.0
CA B:THR253 4.7 23.8 1.0
CD B:GLN257 4.7 42.8 1.0
O B:HOH965 4.7 38.4 1.0
N15 B:5OA601 4.8 29.4 1.0
NE B:ARG111 4.9 50.6 1.0
C16 B:5OA601 5.0 32.4 1.0

Reference:

J.Garcia Fortanet, C.H.Chen, Y.N.Chen, Z.Chen, Z.Deng, B.Firestone, P.Fekkes, M.Fodor, P.D.Fortin, C.Fridrich, D.Grunenfelder, S.Ho, Z.B.Kang, R.Karki, M.Kato, N.Keen, L.R.Labonte, J.Larrow, F.Lenoir, G.Liu, S.Liu, F.Lombardo, D.Majumdar, M.J.Meyer, M.Palermo, L.Perez, M.Pu, T.Ramsey, W.R.Sellers, M.D.Shultz, T.Stams, C.Towler, P.Wang, S.L.Williams, J.H.Zhang, M.J.Lamarche. Allosteric Inhibition of SHP2: Identification of A Potent, Selective, and Orally Efficacious Phosphatase Inhibitor. J.Med.Chem. V. 59 7773 2016.
ISSN: ISSN 0022-2623
PubMed: 27347692
DOI: 10.1021/ACS.JMEDCHEM.6B00680
Page generated: Fri Jul 26 07:20:31 2024

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