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

Go back to Chlorine Binding Sites List in 7rct
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

Go back to Chlorine Binding Sites List in 7rct
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

Go back to Chlorine Binding Sites List in 7rct
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: Fri Sep 24 12:59:54 2021

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy