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Chlorine in PDB 6bmw: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP504

Enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP504

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP504:
3.1.3.48;

Protein crystallography data

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP504, PDB code: 6bmw 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) 107.06 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.270, 214.130, 56.030, 90.00, 96.68, 90.00
R / Rfree (%) 18.6 / 22.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP504 (pdb code 6bmw). 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 SHP504, PDB code: 6bmw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6bmw

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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 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 Inhibitors SHP099 and SHP504 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:45.4
occ:1.00
 CL1 A:5OD601 0.0 45.4 1.0
C15 A:5OD601 1.7 37.0 1.0
C16 A:5OD601 2.7 36.9 1.0
C8 A:5OD601 2.8 35.8 1.0
CL2 A:5OD601 3.0 43.0 1.0
C1 A:5OD601 3.1 37.5 1.0
N7 A:5OD601 3.3 35.0 1.0
O A:THR253 3.3 34.1 1.0
C6 A:5OD601 3.4 35.7 1.0
CA A:LEU254 3.6 29.3 1.0
C A:THR253 3.6 34.5 1.0
CG A:ARG111 3.6 43.1 0.5
CG A:GLN257 3.6 41.8 1.0
CG A:ARG111 3.7 37.3 0.5
N A:LEU254 3.7 31.4 1.0
CD A:ARG111 3.7 41.5 0.5
CD A:ARG111 3.8 28.7 0.5
CG2 A:THR253 3.9 30.7 1.0
N2 A:5OD601 4.0 36.8 1.0
C17 A:5OD601 4.0 33.5 1.0
C19 A:5OD601 4.1 35.1 1.0
NE A:ARG111 4.3 35.2 0.5
CB A:LEU254 4.3 28.4 1.0
N5 A:5OD601 4.4 37.4 1.0
O A:HOH757 4.4 39.8 1.0
CB A:GLN257 4.5 30.5 1.0
CB A:THR253 4.5 35.4 1.0
CD1 A:LEU254 4.5 32.2 1.0
C18 A:5OD601 4.6 34.6 1.0
CA A:THR253 4.6 31.1 1.0
C A:LEU254 4.7 29.7 1.0
CD A:GLN257 4.8 54.5 1.0
O A:LEU254 4.9 27.5 1.0
C3 A:5OD601 4.9 37.4 1.0

Chlorine binding site 2 out of 6 in 6bmw

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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 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 Inhibitors SHP099 and SHP504 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:43.0
occ:1.00
 CL2 A:5OD601 0.0 43.0 1.0
C16 A:5OD601 1.7 36.9 1.0
C15 A:5OD601 2.7 37.0 1.0
C17 A:5OD601 2.8 33.5 1.0
CL1 A:5OD601 3.0 45.4 1.0
O A:HOH889 3.3 63.9 1.0
CG A:GLN495 3.5 30.2 1.0
CD A:GLN495 3.5 44.7 1.0
CG A:GLN257 3.6 41.8 1.0
CD1 A:LEU254 3.7 32.2 1.0
OE1 A:GLN495 3.7 40.2 1.0
CB A:GLN495 3.7 31.3 1.0
CB A:GLN257 3.7 30.5 1.0
C8 A:5OD601 4.0 35.8 1.0
C18 A:5OD601 4.0 34.6 1.0
NE2 A:GLN495 4.2 28.7 1.0
O A:PRO491 4.5 27.0 1.0
C19 A:5OD601 4.5 35.1 1.0
CA A:LEU254 4.7 29.3 1.0
CD A:GLN257 4.8 54.5 1.0
CD A:ARG111 4.8 41.5 0.5
CD A:ARG111 4.8 28.7 0.5
CG A:LEU254 4.9 32.2 1.0
O A:LEU254 4.9 27.5 1.0
OE1 A:GLN257 5.0 52.2 1.0
CA A:GLN495 5.0 29.4 1.0

Chlorine binding site 3 out of 6 in 6bmw

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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 SHP504


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 SHP504 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:53.5
occ:1.00
 CL1 A:DZS602 0.0 53.5 1.0
C11 A:DZS602 1.7 47.5 1.0
C12 A:DZS602 2.7 46.8 1.0
C10 A:DZS602 2.7 42.9 1.0
C9 A:DZS602 3.0 38.2 1.0
O A:HOH810 3.1 38.5 1.0
CA A:ASN281 3.5 31.6 1.0
O A:ASN281 3.6 30.4 1.0
CD1 A:LEU283 3.7 30.5 1.0
CB A:ASN281 3.7 34.2 1.0
OD1 A:ASN281 3.7 45.9 1.0
C A:ASN281 3.9 31.8 1.0
CG A:ASN281 4.0 49.4 1.0
C13 A:DZS602 4.1 43.3 1.0
C15 A:DZS602 4.1 42.2 1.0
CD1 A:TYR80 4.3 35.9 1.0
N2 A:DZS602 4.4 36.0 1.0
NH2 A:ARG265 4.5 33.5 1.0
CG A:LEU283 4.5 29.8 1.0
O A:HOH751 4.5 29.9 1.0
O A:LYS280 4.6 38.8 1.0
C14 A:DZS602 4.6 42.5 1.0
CE1 A:TYR80 4.7 35.8 1.0
N A:ASN281 4.8 32.0 1.0

Chlorine binding site 4 out of 6 in 6bmw

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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 SHP504


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 SHP504 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:43.9
occ:1.00
 CL1 B:5OD601 0.0 43.9 1.0
C15 B:5OD601 1.7 39.4 1.0
C16 B:5OD601 2.7 40.3 1.0
C8 B:5OD601 2.7 38.2 1.0
CL2 B:5OD601 3.0 43.8 1.0
C1 B:5OD601 3.1 38.2 1.0
N7 B:5OD601 3.3 35.8 1.0
C6 B:5OD601 3.4 35.1 1.0
O B:THR253 3.4 33.1 1.0
CA B:LEU254 3.5 27.9 1.0
CG B:ARG111 3.5 45.9 1.0
C B:THR253 3.6 32.8 1.0
N B:LEU254 3.6 29.2 1.0
CG B:GLN257 3.6 46.1 1.0
CD B:ARG111 3.7 55.8 1.0
CG2 B:THR253 3.8 27.6 1.0
C17 B:5OD601 4.0 38.4 1.0
C19 B:5OD601 4.0 37.8 1.0
N2 B:5OD601 4.1 39.3 1.0
CB B:LEU254 4.2 27.9 1.0
O B:HOH800 4.4 43.4 1.0
N5 B:5OD601 4.4 34.0 1.0
NE B:ARG111 4.5 65.8 1.0
CB B:GLN257 4.5 31.3 1.0
CB B:THR253 4.5 31.9 1.0
C18 B:5OD601 4.5 37.5 1.0
CA B:THR253 4.6 29.0 1.0
C B:LEU254 4.6 28.2 1.0
CD B:GLN257 4.7 59.7 1.0
CD1 B:LEU254 4.7 33.1 1.0
O B:HOH812 4.7 64.5 1.0
O B:LEU254 4.9 27.0 1.0
CB B:ARG111 4.9 38.7 1.0
C3 B:5OD601 5.0 38.8 1.0

Chlorine binding site 5 out of 6 in 6bmw

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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 SHP504


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 SHP504 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:43.8
occ:1.00
 CL2 B:5OD601 0.0 43.8 1.0
C16 B:5OD601 1.8 40.3 1.0
C15 B:5OD601 2.7 39.4 1.0
C17 B:5OD601 2.8 38.4 1.0
CL1 B:5OD601 3.0 43.9 1.0
CG B:GLN495 3.6 31.6 1.0
CG B:GLN257 3.6 46.1 1.0
CD B:GLN495 3.6 42.9 1.0
CB B:GLN257 3.7 31.3 1.0
OE1 B:GLN495 3.8 37.9 1.0
CB B:GLN495 3.8 26.2 1.0
CD1 B:LEU254 3.8 33.1 1.0
C8 B:5OD601 4.0 38.2 1.0
C18 B:5OD601 4.0 37.5 1.0
NE2 B:GLN495 4.2 29.2 1.0
NE2 B:GLN257 4.3 61.1 1.0
CD B:GLN257 4.5 59.7 1.0
C19 B:5OD601 4.5 37.8 1.0
O B:PRO491 4.5 28.2 1.0
CA B:LEU254 4.6 27.9 1.0
O B:LEU254 4.9 27.0 1.0
CG B:LEU254 4.9 33.0 1.0
CB B:LEU254 5.0 27.9 1.0
NE B:ARG111 5.0 65.8 1.0
CD B:ARG111 5.0 55.8 1.0

Chlorine binding site 6 out of 6 in 6bmw

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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 SHP504


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 SHP504 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:50.0
occ:1.00
 CL1 B:DZS602 0.0 50.0 1.0
C11 B:DZS602 1.7 42.3 1.0
C12 B:DZS602 2.7 39.2 1.0
C10 B:DZS602 2.7 38.3 1.0
O B:HOH744 3.0 35.0 1.0
C9 B:DZS602 3.0 36.8 1.0
CA B:ASN281 3.5 28.6 1.0
O B:ASN281 3.5 32.3 1.0
CD1 B:LEU283 3.6 28.0 1.0
ND2 B:ASN281 3.6 33.1 1.0
CB B:ASN281 3.7 28.5 1.0
C B:ASN281 3.9 30.5 1.0
C13 B:DZS602 4.0 36.9 1.0
CG B:ASN281 4.0 44.6 1.0
C15 B:DZS602 4.0 37.9 1.0
CD1 B:TYR80 4.1 33.4 1.0
CG B:LEU283 4.3 27.5 1.0
O B:LYS280 4.4 33.5 1.0
N2 B:DZS602 4.5 34.4 1.0
C14 B:DZS602 4.5 35.9 1.0
CE1 B:TYR80 4.6 32.5 1.0
NH1 B:ARG265 4.6 31.2 1.0
N B:ASN281 4.7 29.7 1.0
O B:HOH791 4.8 38.1 1.0
CG B:TYR80 5.0 31.7 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 22:54:57 2024

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