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Chlorine in PDB 7rct: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Rmc-4550

Enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Rmc-4550

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Rmc-4550:
3.1.3.48;

Protein crystallography data

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Rmc-4550, PDB code: 7rct was solved by T.C.M.Seegar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.47 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.79, 213.78, 55.85, 90, 96.83, 90
R / Rfree (%) 18.5 / 22.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Rmc-4550 (pdb code 7rct). 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 Inhibitor Rmc-4550, PDB code: 7rct:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7rct

Go back to Chlorine Binding Sites List in 7rct
Chlorine binding site 1 out of 6 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Rmc-4550


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 Rmc-4550 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:34.4
occ:1.00
 CL27 B:4Q4601 0.0 34.4 1.0
C26 B:4Q4601 1.8 31.1 1.0
C25 B:4Q4601 2.7 30.9 1.0
C28 B:4Q4601 2.7 29.8 1.0
CL29 B:4Q4601 3.2 35.9 1.0
CD B:GLN495 3.4 29.6 1.0
CG B:GLN495 3.6 28.1 1.0
CB B:GLN257 3.6 29.6 1.0
NE2 B:GLN495 3.6 27.1 1.0
CG B:GLN257 3.7 31.2 1.0
CD1 B:LEU254 3.8 28.7 1.0
OE1 B:GLN495 3.8 32.7 1.0
CB B:GLN495 3.9 28.0 1.0
C22 B:4Q4601 4.0 28.0 1.0
C24 B:4Q4601 4.0 29.7 1.0
NH1 B:ARG111 4.0 47.0 1.0
O B:HOH1017 4.2 49.0 1.0
CZ B:ARG111 4.4 45.9 1.0
C23 B:4Q4601 4.5 30.1 1.0
O B:HOH978 4.7 40.0 1.0
O B:LEU254 4.8 26.3 1.0
CD B:GLN257 4.8 30.9 1.0
NH2 B:ARG111 4.9 50.2 1.0
CA B:LEU254 4.9 25.4 1.0
NE B:ARG111 5.0 42.9 1.0

Chlorine binding site 2 out of 6 in 7rct

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Chlorine binding site 2 out of 6 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Rmc-4550


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 Rmc-4550 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:35.9
occ:1.00
 CL29 B:4Q4601 0.0 35.9 1.0
C28 B:4Q4601 1.8 29.8 1.0
C22 B:4Q4601 2.7 28.0 1.0
C26 B:4Q4601 2.8 31.1 1.0
C21 B:4Q4601 3.1 28.1 1.0
CL27 B:4Q4601 3.2 34.4 1.0
C01 B:4Q4601 3.3 25.3 1.0
C02 B:4Q4601 3.4 28.0 1.0
O B:THR253 3.4 27.3 1.0
CG B:GLN257 3.6 31.2 1.0
CA B:LEU254 3.7 25.4 1.0
CG2 B:THR253 3.8 30.4 1.0
C B:THR253 3.8 31.6 1.0
N B:LEU254 3.9 27.4 1.0
CD B:ARG111 3.9 41.1 1.0
O B:HOH770 4.0 36.8 1.0
N20 B:4Q4601 4.0 34.7 1.0
C23 B:4Q4601 4.0 30.1 1.0
C25 B:4Q4601 4.1 30.9 1.0
CG B:ARG111 4.2 44.8 1.0
NE B:ARG111 4.2 42.9 1.0
N03 B:4Q4601 4.4 27.4 1.0
CD1 B:LEU254 4.5 28.7 1.0
CB B:GLN257 4.5 29.6 1.0
CB B:LEU254 4.5 24.6 1.0
CB B:ARG111 4.5 36.2 1.0
C24 B:4Q4601 4.6 29.7 1.0
CZ B:ARG111 4.6 45.9 1.0
CB B:THR253 4.7 34.0 1.0
C B:LEU254 4.7 25.6 1.0
NH1 B:ARG111 4.8 47.0 1.0
O B:LEU254 4.8 26.3 1.0
CD B:GLN257 4.8 30.9 1.0
CA B:THR253 4.9 28.6 1.0
C17 B:4Q4601 4.9 32.5 1.0

Chlorine binding site 3 out of 6 in 7rct

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Chlorine binding site 3 out of 6 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Rmc-4550


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 Rmc-4550 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:30.6
occ:1.00
 O B:HOH807 2.9 27.5 1.0
OG1 B:THR466 3.0 21.9 1.0
O B:CYS459 3.1 28.4 1.0
OG1 B:THR356 3.3 30.8 1.0
N B:THR466 3.3 22.7 1.0
O B:HOH879 3.7 28.2 1.0
CB B:THR466 3.7 23.0 1.0
N B:GLY462 3.7 24.0 1.0
CB B:SER460 3.9 34.9 1.0
CA B:GLY462 3.9 20.7 1.0
C B:CYS459 3.9 29.5 1.0
N B:ARG465 3.9 24.2 1.0
CB B:ARG465 3.9 23.1 1.0
CA B:THR466 4.1 23.4 1.0
N B:ILE463 4.1 20.4 1.0
C B:ARG465 4.2 23.8 1.0
CA B:ARG465 4.2 24.6 1.0
N B:GLY464 4.3 23.6 1.0
C B:GLY462 4.3 23.7 1.0
CB B:THR356 4.4 25.9 1.0
N B:CYS459 4.5 32.6 1.0
N B:SER460 4.6 29.8 1.0
CA B:CYS459 4.6 32.0 1.0
CG B:ARG465 4.7 25.6 1.0
N B:ALA461 4.7 26.5 1.0
C B:GLY464 4.7 26.6 1.0
CA B:SER460 4.7 26.3 1.0
OG B:SER460 4.7 30.5 1.0
CG2 B:THR356 4.8 29.8 1.0
C B:HIS458 4.8 33.5 1.0
O B:HIS458 4.8 30.2 1.0
CG2 B:THR357 4.8 25.4 1.0
CB B:CYS459 4.9 32.8 1.0
CA B:GLY464 4.9 21.1 1.0
C B:SER460 4.9 25.7 1.0
C B:ALA461 4.9 27.0 1.0
CD B:ARG465 5.0 28.0 1.0

Chlorine binding site 4 out of 6 in 7rct

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Chlorine binding site 4 out of 6 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Rmc-4550


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 Rmc-4550 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl603

b:47.3
occ:1.00
 OG B:SER134 2.9 37.4 1.0
N B:ASN217 3.3 34.1 1.0
O B:PRO215 3.7 40.2 1.0
CB B:SER134 3.8 38.6 1.0
CA B:LEU216 3.9 32.0 1.0
CB B:ASN217 3.9 35.9 1.0
C B:LEU216 4.0 28.1 1.0
O B:LYS129 4.1 43.6 1.0
CG B:GLN214 4.1 43.2 1.0
CD1 B:LEU216 4.2 35.0 1.0
CA B:ASN217 4.2 32.2 1.0
CA B:GLY130 4.3 39.2 1.0
CG B:LYS131 4.5 49.9 1.0
N B:LYS131 4.5 42.6 1.0
O B:HOH903 4.5 48.7 1.0
C B:PRO215 4.5 37.5 1.0
NE2 B:GLN214 4.6 40.6 1.0
N B:LEU216 4.6 35.7 1.0
CE B:LYS131 4.7 56.0 1.0
O B:HOH936 4.7 51.9 1.0
C B:GLY130 4.8 38.6 1.0
CA B:SER134 4.8 39.2 1.0
CD B:GLN214 4.8 53.3 1.0
C B:LYS129 4.9 52.4 1.0
CB B:LEU216 4.9 32.3 1.0
CD B:LYS131 4.9 53.9 1.0
CG B:LEU216 5.0 36.1 1.0

Chlorine binding site 5 out of 6 in 7rct

Go back to Chlorine Binding Sites List in 7rct
Chlorine binding site 5 out of 6 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Rmc-4550


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 Inhibitor Rmc-4550 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:35.5
occ:1.00
 CL27 A:4Q4601 0.0 35.5 1.0
C26 A:4Q4601 1.8 36.1 1.0
C28 A:4Q4601 2.7 32.8 1.0
C25 A:4Q4601 2.7 31.9 1.0
CL29 A:4Q4601 3.2 35.7 1.0
CD A:GLN495 3.4 25.1 1.0
CG A:GLN495 3.5 28.3 1.0
CB A:GLN257 3.6 28.6 1.0
CG A:GLN257 3.6 28.2 1.0
NE2 A:GLN495 3.7 24.0 1.0
CD1 A:LEU254 3.7 28.4 1.0
OE1 A:GLN495 3.7 31.4 1.0
NH1 A:ARG111 3.8 44.8 1.0
CB A:GLN495 3.8 24.7 1.0
C22 A:4Q4601 4.0 33.9 1.0
C24 A:4Q4601 4.0 28.9 1.0
O A:HOH960 4.2 47.9 1.0
O A:HOH730 4.4 52.5 1.0
C23 A:4Q4601 4.5 31.8 1.0
CZ A:ARG111 4.5 49.3 1.0
CD A:ARG111 4.7 49.0 1.0
O A:LEU254 4.7 26.9 1.0
O A:HOH1018 4.8 42.1 1.0
CD A:GLN257 4.8 35.7 1.0
CA A:LEU254 4.9 28.9 1.0
O A:HOH928 4.9 43.1 1.0
NE A:ARG111 4.9 44.4 1.0

Chlorine binding site 6 out of 6 in 7rct

Go back to Chlorine Binding Sites List in 7rct
Chlorine binding site 6 out of 6 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Rmc-4550


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 Inhibitor Rmc-4550 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:35.7
occ:1.00
 CL29 A:4Q4601 0.0 35.7 1.0
C28 A:4Q4601 1.8 32.8 1.0
C26 A:4Q4601 2.8 36.1 1.0
C22 A:4Q4601 2.8 33.9 1.0
C21 A:4Q4601 3.1 31.4 1.0
CL27 A:4Q4601 3.2 35.5 1.0
C01 A:4Q4601 3.3 28.7 1.0
C02 A:4Q4601 3.4 31.8 1.0
CG A:ARG111 3.4 49.7 1.0
O A:THR253 3.4 31.6 1.0
CD A:ARG111 3.5 49.0 1.0
CG A:GLN257 3.6 28.2 1.0
CA A:LEU254 3.7 28.9 1.0
CG2 A:THR253 3.8 26.0 1.0
C A:THR253 3.8 32.2 1.0
NE A:ARG111 3.9 44.4 1.0
N A:LEU254 3.9 29.8 1.0
N20 A:4Q4601 4.0 31.6 1.0
C25 A:4Q4601 4.0 31.9 1.0
C23 A:4Q4601 4.1 31.8 1.0
O A:HOH831 4.2 32.6 1.0
CZ A:ARG111 4.3 49.3 1.0
N03 A:4Q4601 4.4 32.6 1.0
NH1 A:ARG111 4.4 44.8 1.0
CD1 A:LEU254 4.5 28.4 1.0
CB A:GLN257 4.5 28.6 1.0
CB A:LEU254 4.6 29.7 1.0
C24 A:4Q4601 4.6 28.9 1.0
CB A:ARG111 4.6 32.4 1.0
CB A:THR253 4.7 33.3 1.0
C A:LEU254 4.7 24.8 1.0
O A:LEU254 4.8 26.9 1.0
CD A:GLN257 4.8 35.7 1.0
CA A:THR253 4.8 31.0 1.0
C17 A:4Q4601 4.9 32.2 1.0

Reference:

V.Vemulapalli, K.A.Donovan, T.C.M.Seegar, J.M.Rogers, M.Bae, R.J.Lumpkin, R.Cao, M.T.Henke, S.S.Ray, E.S.Fischer, G.D.Cuny, S.C.Blacklow. Targeted Degradation of the Oncogenic Phosphatase SHP2. Biochemistry 2021.
ISSN: ISSN 0006-2960
PubMed: 34411482
DOI: 10.1021/ACS.BIOCHEM.1C00377
Page generated: Tue Jul 30 03:35:19 2024

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