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Chlorine in PDB 6mdc: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyrimidinone 1 SHP389

Enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyrimidinone 1 SHP389

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyrimidinone 1 SHP389:
3.1.3.48;

Protein crystallography data

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyrimidinone 1 SHP389, PDB code: 6mdc 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) 21.38 / 2.14
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.490, 213.770, 56.300, 90.00, 97.02, 90.00
R / Rfree (%) 19.4 / 23.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyrimidinone 1 SHP389 (pdb code 6mdc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyrimidinone 1 SHP389, PDB code: 6mdc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6mdc

Go back to Chlorine Binding Sites List in 6mdc
Chlorine binding site 1 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyrimidinone 1 SHP389


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 Pyrazolo-Pyrimidinone 1 SHP389 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:41.9
occ:1.00
CL1 A:JEA601 0.0 41.9 1.0
C17 A:JEA601 1.7 32.8 1.0
C18 A:JEA601 2.7 34.5 1.0
C16 A:JEA601 2.8 24.4 1.0
N8 A:JEA601 2.9 37.6 1.0
O A:HOH811 3.1 45.7 1.0
C15 A:JEA601 3.2 20.7 1.0
O2 A:JEA601 3.2 23.7 1.0
O A:HOH754 3.3 54.7 1.0
C2 A:JEA601 3.4 19.5 1.0
OG1 A:THR219 3.4 31.8 1.0
C3 A:JEA601 3.5 20.9 1.0
CG A:PRO491 3.7 30.0 1.0
OD1 A:ASP489 3.9 40.3 1.0
N7 A:JEA601 4.0 32.5 1.0
N A:LYS492 4.0 22.3 1.0
CB A:PRO491 4.0 25.4 1.0
C20 A:JEA601 4.0 26.5 1.0
N5 A:JEA601 4.2 18.1 1.0
C A:PRO491 4.3 23.9 1.0
OD2 A:ASP489 4.4 48.9 1.0
C21 A:JEA601 4.4 41.6 1.0
CA A:LYS492 4.4 21.7 1.0
C1 A:JEA601 4.5 20.5 1.0
C19 A:JEA601 4.5 31.6 1.0
CB A:THR219 4.5 30.8 1.0
CG A:ASP489 4.6 39.4 1.0
CB A:LYS492 4.6 23.4 1.0
N1 A:JEA601 4.6 24.3 1.0
NH1 A:ARG111 4.6 34.3 1.0
CG2 A:THR219 4.6 23.4 1.0
CA A:PRO491 4.8 23.6 1.0
NE A:ARG111 4.8 23.7 1.0
O A:PRO491 4.8 20.3 1.0
CD A:PRO491 4.9 25.5 1.0
N6 A:JEA601 4.9 18.9 1.0
CZ A:ARG111 5.0 38.5 1.0

Chlorine binding site 2 out of 2 in 6mdc

Go back to Chlorine Binding Sites List in 6mdc
Chlorine binding site 2 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyrimidinone 1 SHP389


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 Pyrazolo-Pyrimidinone 1 SHP389 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:42.7
occ:1.00
CL1 B:JEA601 0.0 42.7 1.0
C17 B:JEA601 1.7 36.2 1.0
C16 B:JEA601 2.8 27.5 1.0
C18 B:JEA601 2.8 37.1 1.0
N8 B:JEA601 3.0 40.8 1.0
C15 B:JEA601 3.1 20.6 1.0
O2 B:JEA601 3.2 19.9 1.0
O B:HOH915 3.4 50.2 1.0
C2 B:JEA601 3.4 19.3 1.0
OG1 B:THR219 3.5 34.7 1.0
C3 B:JEA601 3.5 20.2 1.0
O B:HOH701 3.7 50.5 1.0
CG B:PRO491 3.8 31.3 1.0
N B:LYS492 3.8 19.3 1.0
OD1 B:ASP489 3.9 33.1 1.0
N7 B:JEA601 4.0 33.8 1.0
C20 B:JEA601 4.0 28.1 1.0
CB B:PRO491 4.1 26.3 1.0
N5 B:JEA601 4.2 17.3 1.0
CA B:LYS492 4.2 19.6 1.0
CB B:LYS492 4.3 21.6 1.0
C B:PRO491 4.3 24.5 1.0
OD2 B:ASP489 4.4 36.8 1.0
C21 B:JEA601 4.5 42.5 1.0
C19 B:JEA601 4.5 30.4 1.0
CG B:ASP489 4.5 34.6 1.0
C1 B:JEA601 4.6 20.2 1.0
N1 B:JEA601 4.7 24.6 1.0
CB B:THR219 4.7 31.8 1.0
NH2 B:ARG111 4.7 35.5 1.0
CA B:PRO491 4.7 24.1 1.0
NE B:ARG111 4.7 27.4 1.0
O B:PRO491 4.8 22.3 1.0
CG2 B:THR219 4.9 25.1 1.0
CD B:PRO491 4.9 27.3 1.0
N6 B:JEA601 5.0 19.7 1.0

Reference:

J.T.Bagdanoff, Z.Chen, M.Acker, Y.N.Chen, H.Chan, M.Dore, B.Firestone, M.Fodor, J.Fortanet, M.Hentemann, M.Kato, R.Koenig, L.R.Labonte, S.Liu, M.Mohseni, R.Ntaganda, P.Sarver, T.Smith, M.Sendzik, T.Stams, S.Spence, C.Towler, H.Wang, P.Wang, S.L.Williams, M.J.Lamarche. Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors. J. Med. Chem. V. 62 1781 2019.
ISSN: ISSN 1520-4804
PubMed: 30688462
DOI: 10.1021/ACS.JMEDCHEM.8B01725
Page generated: Sat Jul 12 16:46:31 2025

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