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Chlorine in PDB 6mdd: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Imidazo-Pyridine 24

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

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

Protein crystallography data

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Imidazo-Pyridine 24, PDB code: 6mdd 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) 41.00 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.419, 214.800, 56.092, 90.00, 96.96, 90.00
R / Rfree (%) 21.3 / 25.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Imidazo-Pyridine 24 (pdb code 6mdd). 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 Imidazo-Pyridine 24, PDB code: 6mdd:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6mdd

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Chlorine binding site 1 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Imidazo-Pyridine 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 Imidazo-Pyridine 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:43.9
occ:1.00
 CL2 A:JE7601 0.0 43.9 1.0
C13 A:JE7601 1.8 38.9 1.0
C15 A:JE7601 2.7 39.5 1.0
C12 A:JE7601 2.8 36.7 1.0
CL1 A:JE7601 3.1 44.2 1.0
S10 A:JE7601 3.1 35.1 1.0
CG A:GLN495 3.5 28.7 1.0
CG A:GLN257 3.7 35.9 1.0
CD A:GLN495 3.7 33.8 1.0
CB A:GLN495 3.9 24.9 1.0
CB A:GLN257 4.0 28.8 1.0
C18 A:JE7601 4.0 36.3 1.0
C14 A:JE7601 4.1 34.9 1.0
OE1 A:GLN495 4.2 24.3 1.0
NE2 A:GLN495 4.2 23.7 1.0
CD A:ARG111 4.2 34.4 1.0
NH1 A:ARG111 4.3 34.3 1.0
OE1 A:GLN257 4.3 36.4 1.0
NE A:ARG111 4.3 30.6 1.0
CZ A:ARG111 4.4 39.2 1.0
CD A:GLN257 4.4 43.5 1.0
C17 A:JE7601 4.6 35.6 1.0
CD1 A:LEU254 4.6 30.9 1.0
C7 A:JE7601 4.7 33.4 1.0
O A:PRO491 5.0 23.2 1.0

Chlorine binding site 2 out of 4 in 6mdd

Go back to Chlorine Binding Sites List in 6mdd
Chlorine binding site 2 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Imidazo-Pyridine 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 Imidazo-Pyridine 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:44.2
occ:1.00
 CL1 A:JE7601 0.0 44.2 1.0
C15 A:JE7601 1.8 39.5 1.0
C13 A:JE7601 2.7 38.9 1.0
C18 A:JE7601 2.8 36.3 1.0
CL2 A:JE7601 3.1 43.9 1.0
C12 A:JE7601 4.0 36.7 1.0
C17 A:JE7601 4.1 35.6 1.0
CG A:GLN495 4.2 28.7 1.0
NH1 A:ARG111 4.2 34.3 1.0
CG A:LYS492 4.3 33.8 1.0
CB A:GLN495 4.4 24.9 1.0
C14 A:JE7601 4.6 34.9 1.0
CA A:LYS492 4.6 22.6 1.0
CZ A:ARG111 4.7 39.2 1.0
CB A:LYS492 4.8 23.9 1.0
NH2 A:ARG111 4.8 28.8 1.0

Chlorine binding site 3 out of 4 in 6mdd

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Chlorine binding site 3 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Imidazo-Pyridine 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 Imidazo-Pyridine 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:44.9
occ:1.00
 CL2 B:JE7601 0.0 44.9 1.0
C13 B:JE7601 1.8 41.4 1.0
C12 B:JE7601 2.7 38.6 1.0
C15 B:JE7601 2.7 40.0 1.0
S10 B:JE7601 3.1 38.9 1.0
CL1 B:JE7601 3.1 41.8 1.0
CG B:GLN495 3.5 28.4 1.0
CG B:GLN257 3.6 43.2 1.0
CD B:GLN495 3.7 37.1 1.0
CB B:GLN495 3.8 25.5 1.0
CB B:GLN257 3.9 29.1 1.0
C14 B:JE7601 4.0 37.6 1.0
C18 B:JE7601 4.1 36.3 1.0
OE1 B:GLN257 4.1 45.0 1.0
OE1 B:GLN495 4.1 25.2 1.0
NE2 B:GLN495 4.2 38.0 1.0
NH1 B:ARG111 4.2 33.4 1.0
CD B:GLN257 4.3 53.3 1.0
CZ B:ARG111 4.3 51.5 1.0
NE B:ARG111 4.4 35.7 1.0
CD B:ARG111 4.4 37.2 1.0
C17 B:JE7601 4.6 35.7 1.0
C7 B:JE7601 4.7 37.8 1.0
CD1 B:LEU254 4.7 26.9 1.0
O B:HOH795 4.9 42.3 1.0
NH2 B:ARG111 5.0 38.8 1.0

Chlorine binding site 4 out of 4 in 6mdd

Go back to Chlorine Binding Sites List in 6mdd
Chlorine binding site 4 out of 4 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Imidazo-Pyridine 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 Imidazo-Pyridine 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:41.8
occ:1.00
 CL1 B:JE7601 0.0 41.8 1.0
C15 B:JE7601 1.7 40.0 1.0
C13 B:JE7601 2.7 41.4 1.0
C18 B:JE7601 2.7 36.3 1.0
CL2 B:JE7601 3.1 44.9 1.0
O B:HOH810 3.6 40.5 1.0
NH1 B:ARG111 4.0 33.4 1.0
C12 B:JE7601 4.0 38.6 1.0
C17 B:JE7601 4.0 35.7 1.0
CG B:LYS492 4.2 29.9 1.0
CG B:GLN495 4.3 28.4 1.0
CZ B:ARG111 4.4 51.5 1.0
CB B:GLN495 4.5 25.5 1.0
NH2 B:ARG111 4.5 38.8 1.0
C14 B:JE7601 4.6 37.6 1.0
NZ B:LYS492 4.7 51.1 1.0
CA B:LYS492 4.7 23.8 1.0
CB B:LYS492 4.8 26.6 1.0
O B:HOH795 4.8 42.3 1.0
CD B:LYS492 4.9 27.9 1.0
CE B:LYS492 5.0 37.1 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: Sun Jul 28 03:10:04 2024

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