Chlorine in PDB 7jvn: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24

Enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24:
3.1.3.48;

Protein crystallography data

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24, PDB code: 7jvn was solved by M.Fodor, T.Stams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 107.37 / 1.92
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.090, 214.736, 55.840, 90.00, 97.09, 90.00
R / Rfree (%) 18.1 / 21.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24 (pdb code 7jvn). 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 Compound 24, PDB code: 7jvn:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7jvn

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Chlorine binding site 1 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24


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 Compound 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:28.1
occ:1.00
 CL1 A:VKP601 0.0 28.1 1.0
C16 A:VKP601 1.7 24.9 1.0
C15 A:VKP601 2.7 24.9 1.0
C11 A:VKP601 2.7 22.4 1.0
CL2 A:VKP601 3.1 26.4 1.0
S1 A:VKP601 3.2 21.6 1.0
CG A:GLN495 3.7 19.3 1.0
CD A:GLN495 3.8 21.2 1.0
CG A:GLN257 3.8 24.6 1.0
O A:HOH869 3.9 58.1 1.0
CB A:GLN495 3.9 16.9 1.0
CB A:GLN257 4.0 22.7 1.0
C14 A:VKP601 4.0 23.3 1.0
C12 A:VKP601 4.0 21.4 1.0
CD1 A:LEU254 4.1 18.8 1.0
NE2 A:GLN495 4.1 19.4 1.0
OE1 A:GLN495 4.1 21.9 1.0
CD A:ARG111 4.2 23.9 1.0
NE A:ARG111 4.3 25.2 1.0
C13 A:VKP601 4.6 22.1 1.0
CD A:GLN257 4.6 26.9 1.0
CZ A:ARG111 4.6 28.1 1.0
OE1 A:GLN257 4.7 29.6 1.0
O A:PRO491 4.8 16.0 1.0
C1 A:VKP601 4.8 21.8 1.0
NH1 A:ARG111 4.8 28.3 1.0

Chlorine binding site 2 out of 4 in 7jvn

Go back to Chlorine Binding Sites List in 7jvn
Chlorine binding site 2 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24


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 Compound 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:26.4
occ:1.00
 CL2 A:VKP601 0.0 26.4 1.0
C15 A:VKP601 1.7 24.9 1.0
C16 A:VKP601 2.7 24.9 1.0
C14 A:VKP601 2.7 23.3 1.0
CL1 A:VKP601 3.1 28.1 1.0
O A:HOH1073 3.4 40.8 1.0
O A:HOH967 3.5 41.0 1.0
CG A:GLN495 3.8 19.3 1.0
CB A:GLN495 3.9 16.9 1.0
C11 A:VKP601 4.0 22.4 1.0
C13 A:VKP601 4.0 22.1 1.0
CA A:LYS492 4.3 17.5 1.0
CG A:LYS492 4.5 22.4 1.0
O A:HOH869 4.5 58.1 1.0
C12 A:VKP601 4.5 21.4 1.0
CB A:LYS492 4.7 18.6 1.0
O A:LYS492 4.8 19.2 1.0
NH1 A:ARG111 4.8 28.3 1.0
O A:HOH959 4.9 28.5 1.0
CD A:GLN495 4.9 21.2 1.0
CZ A:ARG111 5.0 28.1 1.0
O A:PRO491 5.0 16.0 1.0

Chlorine binding site 3 out of 4 in 7jvn

Go back to Chlorine Binding Sites List in 7jvn
Chlorine binding site 3 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24


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 Compound 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:27.4
occ:1.00
 CL1 B:VKP601 0.0 27.4 1.0
C16 B:VKP601 1.7 26.1 1.0
C11 B:VKP601 2.7 24.0 1.0
C15 B:VKP601 2.7 26.2 1.0
S1 B:VKP601 3.1 21.6 1.0
CL2 B:VKP601 3.1 27.2 1.0
CG B:GLN257 3.6 24.1 1.0
CG B:GLN495 3.8 18.6 1.0
CD B:GLN495 3.8 19.9 1.0
CB B:GLN257 3.8 19.6 1.0
O B:HOH814 3.9 52.0 1.0
CB B:GLN495 3.9 17.1 1.0
C12 B:VKP601 4.0 24.6 1.0
C14 B:VKP601 4.0 24.9 1.0
OE1 B:GLN495 4.1 20.9 1.0
CD1 B:LEU254 4.1 17.9 1.0
CD B:ARG111 4.2 22.9 1.0
NE2 B:GLN495 4.3 18.0 1.0
NE B:ARG111 4.4 25.7 1.0
CD B:GLN257 4.5 28.1 1.0
OE1 B:GLN257 4.5 29.4 1.0
C13 B:VKP601 4.5 24.8 1.0
CZ B:ARG111 4.7 29.7 1.0
NH1 B:ARG111 4.7 30.5 1.0
C1 B:VKP601 4.8 22.4 1.0
O B:PRO491 5.0 17.9 1.0

Chlorine binding site 4 out of 4 in 7jvn

Go back to Chlorine Binding Sites List in 7jvn
Chlorine binding site 4 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24


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 Compound 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:27.2
occ:1.00
 CL2 B:VKP601 0.0 27.2 1.0
C15 B:VKP601 1.7 26.2 1.0
C14 B:VKP601 2.7 24.9 1.0
C16 B:VKP601 2.7 26.1 1.0
CL1 B:VKP601 3.1 27.4 1.0
O B:HOH880 3.3 33.5 1.0
O B:HOH1063 3.4 45.4 1.0
CG B:GLN495 3.8 18.6 1.0
O B:HOH1059 3.9 46.5 1.0
CB B:GLN495 3.9 17.1 1.0
C13 B:VKP601 4.0 24.8 1.0
C11 B:VKP601 4.0 24.0 1.0
CA B:LYS492 4.3 18.6 1.0
CG B:LYS492 4.4 26.4 1.0
O B:HOH814 4.5 52.0 1.0
C12 B:VKP601 4.5 24.6 1.0
NH1 B:ARG111 4.6 30.5 1.0
CB B:LYS492 4.7 21.0 1.0
O B:LYS492 4.8 19.6 1.0
CD B:GLN495 4.9 19.9 1.0
CZ B:ARG111 4.9 29.7 1.0

Reference:

M.J.Lamarche, M.Acker, A.Argintaru, D.Bauer, J.Boisclair, H.Chan, C.H.Chen, Y.N.Chen, Z.Chen, Z.Deng, M.Dore, D.Dunstan, J.Fan, P.Fekkes, B.Firestone, M.Fodor, J.Garcia-Fortanet, P.D.Fortin, C.Fridrich, J.Giraldes, M.Glick, D.Grunenfelder, H.X.Hao, M.Hentemann, S.Ho, A.Jouk, Z.B.Kang, R.Karki, M.Kato, N.Keen, R.Koenig, L.R.Labonte, J.Larrow, G.Liu, S.Liu, D.Majumdar, S.Mathieu, M.J.Meyer, M.Mohseni, R.Ntaganda, M.Palermo, L.Perez, M.Pu, T.Ramsey, J.Reilly, P.Sarver, W.R.Sellers, M.Sendzik, M.D.Shultz, J.Slisz, K.Slocum, T.Smith, S.Spence, T.Stams, C.Straub, V.Tamez Jr., B.B.Toure, C.Towler, P.Wang, H.Wang, S.L.Williams, F.Yang, B.Yu, J.H.Zhang, S.Zhu. Identification of TNO155, An Allosteric SHP2 Inhibitor For the Treatment of Cancer. J.Med.Chem. V. 63 13578 2020.
ISSN: ISSN 0022-2623
PubMed: 32910655
DOI: 10.1021/ACS.JMEDCHEM.0C01170
Page generated: Mon Jul 29 23:17:26 2024

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