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Chlorine in PDB 6bmu: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244

Enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244:
3.1.3.48;

Protein crystallography data

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244, PDB code: 6bmu 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) 55.55 / 2.12
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.130, 213.450, 55.940, 90.00, 96.75, 90.00
R / Rfree (%) 18.1 / 22.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244 (pdb code 6bmu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244, PDB code: 6bmu:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6bmu

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Chlorine binding site 1 out of 6 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244


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 Inhibitors SHP099 and SHP244 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:38.5
occ:1.00
 CL1 A:5OD601 0.0 38.5 1.0
C15 A:5OD601 1.8 34.2 1.0
C16 A:5OD601 2.7 33.9 1.0
C8 A:5OD601 2.8 34.1 1.0
CL2 A:5OD601 3.0 39.1 1.0
C1 A:5OD601 3.1 35.7 1.0
N7 A:5OD601 3.2 30.8 1.0
O A:THR253 3.3 31.2 1.0
C6 A:5OD601 3.4 33.0 1.0
CD A:ARG111 3.5 57.3 1.0
CA A:LEU254 3.6 28.9 1.0
CG A:GLN257 3.6 40.7 1.0
CG A:ARG111 3.6 47.1 1.0
C A:THR253 3.6 32.8 1.0
N A:LEU254 3.7 30.2 1.0
CG2 A:THR253 3.9 30.0 1.0
C17 A:5OD601 4.0 31.7 1.0
N2 A:5OD601 4.0 36.3 1.0
C19 A:5OD601 4.1 33.4 1.0
NE A:ARG111 4.2 64.7 1.0
O A:HOH753 4.3 36.2 1.0
CB A:LEU254 4.4 28.2 1.0
CD1 A:LEU254 4.4 31.0 1.0
N5 A:5OD601 4.4 34.6 1.0
CB A:GLN257 4.4 29.7 1.0
CB A:THR253 4.5 34.7 1.0
C18 A:5OD601 4.6 31.7 1.0
C A:LEU254 4.6 30.7 1.0
CA A:THR253 4.7 29.3 1.0
CD A:GLN257 4.7 50.2 1.0
O A:LEU254 4.8 30.6 1.0
CZ A:ARG111 4.8 72.9 1.0
CB A:ARG111 5.0 33.6 1.0
C3 A:5OD601 5.0 37.0 1.0
NH2 A:ARG111 5.0 53.2 1.0

Chlorine binding site 2 out of 6 in 6bmu

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Chlorine binding site 2 out of 6 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244


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 Inhibitors SHP099 and SHP244 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:39.1
occ:1.00
 CL2 A:5OD601 0.0 39.1 1.0
C16 A:5OD601 1.7 33.9 1.0
C15 A:5OD601 2.7 34.2 1.0
C17 A:5OD601 2.8 31.7 1.0
CL1 A:5OD601 3.0 38.5 1.0
CG A:GLN257 3.6 40.7 1.0
O A:HOH903 3.6 53.2 1.0
CG A:GLN495 3.6 26.6 1.0
CD A:GLN495 3.6 38.3 1.0
CD1 A:LEU254 3.7 31.0 1.0
CB A:GLN257 3.7 29.7 1.0
CB A:GLN495 3.7 26.6 1.0
OE1 A:GLN495 3.9 37.0 1.0
C8 A:5OD601 4.0 34.1 1.0
C18 A:5OD601 4.0 31.7 1.0
NE2 A:GLN495 4.1 25.2 1.0
O A:HOH937 4.1 51.2 1.0
NH2 A:ARG111 4.5 53.2 1.0
C19 A:5OD601 4.5 33.4 1.0
CD A:ARG111 4.6 57.3 1.0
O A:PRO491 4.6 27.9 1.0
CD A:GLN257 4.7 50.2 1.0
CA A:LEU254 4.8 28.9 1.0
O A:LEU254 5.0 30.6 1.0
CG A:LEU254 5.0 30.6 1.0

Chlorine binding site 3 out of 6 in 6bmu

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Chlorine binding site 3 out of 6 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244


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 Inhibitors SHP099 and SHP244 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:45.5
occ:1.00
 CL1 A:DZV602 0.0 45.5 1.0
C4 A:DZV602 1.7 43.7 1.0
C3 A:DZV602 2.7 41.9 1.0
C5 A:DZV602 2.8 44.8 1.0
C2 A:DZV602 3.0 41.8 1.0
O A:HOH804 3.1 38.7 1.0
O A:ASN281 3.5 30.6 1.0
CA A:ASN281 3.5 30.2 1.0
CB A:ASN281 3.6 33.0 1.0
OD1 A:ASN281 3.7 40.4 1.0
C A:ASN281 3.8 30.5 1.0
CD1 A:LEU283 3.9 27.7 1.0
CG A:ASN281 3.9 45.9 1.0
C8 A:DZV602 4.0 42.0 1.0
C6 A:DZV602 4.1 40.4 1.0
CD1 A:TYR80 4.3 33.2 1.0
N2 A:DZV602 4.4 41.8 1.0
NH2 A:ARG265 4.5 27.6 1.0
CG A:LEU283 4.5 28.1 1.0
C7 A:DZV602 4.6 40.8 1.0
O A:LYS280 4.6 35.2 1.0
O A:HOH724 4.6 34.2 1.0
N A:ASN281 4.7 30.4 1.0
CE1 A:TYR80 4.8 32.6 1.0
CG A:TYR80 4.9 32.1 1.0
ND2 A:ASN281 5.0 34.7 1.0
N A:ILE282 5.0 27.9 1.0

Chlorine binding site 4 out of 6 in 6bmu

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Chlorine binding site 4 out of 6 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244


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 Inhibitors SHP099 and SHP244 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:39.1
occ:1.00
 CL1 B:5OD601 0.0 39.1 1.0
C15 B:5OD601 1.7 35.4 1.0
C16 B:5OD601 2.7 36.7 1.0
C8 B:5OD601 2.7 35.3 1.0
CL2 B:5OD601 3.0 41.6 1.0
C1 B:5OD601 3.1 35.4 1.0
O B:THR253 3.3 33.0 1.0
CD B:ARG111 3.3 52.3 1.0
N7 B:5OD601 3.4 31.6 1.0
C6 B:5OD601 3.4 34.1 1.0
CA B:LEU254 3.5 28.5 1.0
C B:THR253 3.6 32.8 1.0
CG B:GLN257 3.6 39.2 1.0
CG B:ARG111 3.6 48.7 1.0
N B:LEU254 3.7 29.3 1.0
C17 B:5OD601 4.0 31.6 1.0
N2 B:5OD601 4.0 38.8 1.0
C19 B:5OD601 4.0 32.9 1.0
CG2 B:THR253 4.1 29.8 1.0
CB B:LEU254 4.3 28.3 1.0
O B:HOH794 4.3 39.7 1.0
CB B:GLN257 4.5 32.0 1.0
N5 B:5OD601 4.5 37.0 1.0
C18 B:5OD601 4.5 32.3 1.0
CD1 B:LEU254 4.6 32.0 1.0
NE B:ARG111 4.6 61.4 1.0
CB B:THR253 4.6 31.5 1.0
C B:LEU254 4.6 30.1 1.0
CA B:THR253 4.7 27.2 1.0
CD B:GLN257 4.7 47.1 1.0
O B:LEU254 4.8 29.0 1.0
NH2 B:ARG111 4.8 72.3 1.0
C3 B:5OD601 4.9 38.8 1.0

Chlorine binding site 5 out of 6 in 6bmu

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Chlorine binding site 5 out of 6 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:41.6
occ:1.00
 CL2 B:5OD601 0.0 41.6 1.0
C16 B:5OD601 1.7 36.7 1.0
C15 B:5OD601 2.7 35.4 1.0
C17 B:5OD601 2.8 31.6 1.0
CL1 B:5OD601 3.0 39.1 1.0
CG B:GLN495 3.6 29.2 1.0
CD B:GLN495 3.6 37.5 1.0
CG B:GLN257 3.6 39.2 1.0
CB B:GLN257 3.7 32.0 1.0
CD1 B:LEU254 3.8 32.0 1.0
CB B:GLN495 3.8 27.4 1.0
OE1 B:GLN495 3.8 26.6 1.0
C8 B:5OD601 4.0 35.3 1.0
C18 B:5OD601 4.0 32.3 1.0
O B:HOH940 4.1 39.2 1.0
NE2 B:GLN495 4.2 26.4 1.0
C19 B:5OD601 4.6 32.9 1.0
NH2 B:ARG111 4.6 72.3 1.0
CD B:ARG111 4.6 52.3 1.0
O B:PRO491 4.7 27.9 1.0
CA B:LEU254 4.7 28.5 1.0
CD B:GLN257 4.8 47.1 1.0
O B:LEU254 4.9 29.0 1.0
OE1 B:GLN257 4.9 43.9 1.0

Chlorine binding site 6 out of 6 in 6bmu

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Chlorine binding site 6 out of 6 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:49.2
occ:1.00
 CL1 B:DZV602 0.0 49.2 1.0
C4 B:DZV602 1.7 47.9 1.0
C5 B:DZV602 2.7 46.0 1.0
C3 B:DZV602 2.7 45.7 1.0
C2 B:DZV602 3.0 42.7 1.0
O B:HOH767 3.1 32.5 1.0
O B:ASN281 3.4 31.6 1.0
CA B:ASN281 3.5 31.8 1.0
CB B:ASN281 3.6 31.9 1.0
ND2 B:ASN281 3.7 34.0 1.0
CD1 B:LEU283 3.7 33.6 1.0
C B:ASN281 3.8 32.1 1.0
CG B:ASN281 4.0 45.0 1.0
C6 B:DZV602 4.0 45.9 1.0
C8 B:DZV602 4.1 46.8 1.0
CD1 B:TYR80 4.1 35.3 1.0
CG B:LEU283 4.4 32.5 1.0
N2 B:DZV602 4.5 40.7 1.0
CE1 B:TYR80 4.5 36.2 1.0
C7 B:DZV602 4.5 46.3 1.0
O B:LYS280 4.6 31.5 1.0
NH1 B:ARG265 4.6 29.6 1.0
N B:ASN281 4.8 32.1 1.0
O B:HOH793 4.8 36.2 1.0
CG B:TYR80 4.9 33.5 1.0
N B:ILE282 5.0 25.2 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: Fri Jul 26 22:54:56 2024

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