Chlorine in PDB 8gww: Small-Molecule Allosteric Regulation Mechanism of SHP2

All present enzymatic activity of Small-Molecule Allosteric Regulation Mechanism of SHP2:
3.1.3.48;

The structure of Small-Molecule Allosteric Regulation Mechanism of SHP2, PDB code: 8gww was solved by Y.Luo, J.Zhu, K.Yu, B.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.81 / 3.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.499, 91.17, 213.57, 90, 90, 90
R / Rfree (%)	24 / 28.8

The binding sites of Chlorine atom in the Small-Molecule Allosteric Regulation Mechanism of SHP2 (pdb code 8gww). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Small-Molecule Allosteric Regulation Mechanism of SHP2, PDB code: 8gww:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Small-Molecule Allosteric Regulation Mechanism of SHP2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Small-Molecule Allosteric Regulation Mechanism of SHP2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:36.1 occ:1.00 CL7 A:KID601 0.0 36.1 1.0 C26 A:KID601 1.8 26.2 1.0 C21 A:KID601 2.8 24.5 1.0 C25 A:KID601 2.9 26.3 1.0 C18 A:KID601 3.1 26.8 1.0 C19 A:KID601 3.3 33.5 1.0 CL8 A:KID601 3.3 31.4 1.0 CG A:GLN257 3.4 35.0 1.0 CD A:ARG111 3.6 25.6 1.0 O A:THR253 3.6 36.9 1.0 CA A:LEU254 3.7 31.7 1.0 CG A:ARG111 3.9 26.8 1.0 CD1 A:LEU254 3.9 21.3 1.0 NE A:ARG111 4.0 28.9 1.0 CB A:GLN257 4.0 23.2 1.0 C22 A:KID601 4.1 32.9 1.0 C24 A:KID601 4.1 20.5 1.0 C5 A:KID601 4.1 34.3 1.0 C A:THR253 4.2 33.0 1.0 N A:LEU254 4.2 29.4 1.0 C20 A:KID601 4.3 33.3 1.0 CB A:LEU254 4.3 27.1 1.0 CZ A:ARG111 4.6 28.7 1.0 O A:LEU254 4.6 30.3 1.0 C23 A:KID601 4.6 31.9 1.0 C A:LEU254 4.6 28.7 1.0 CD A:GLN257 4.7 28.7 1.0 N6 A:KID601 4.7 38.3 1.0 CG2 A:THR253 4.7 29.7 1.0 CG A:LEU254 4.8 17.9 1.0 NH1 A:ARG111 4.9 33.0 1.0

Chlorine binding site 2 out of 4 in the Small-Molecule Allosteric Regulation Mechanism of SHP2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Small-Molecule Allosteric Regulation Mechanism of SHP2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:31.4 occ:1.00 CL8 A:KID601 0.0 31.4 1.0 C25 A:KID601 1.8 26.3 1.0 C24 A:KID601 2.8 20.5 1.0 C26 A:KID601 2.8 26.2 1.0 CL7 A:KID601 3.3 36.1 1.0 CG A:GLN495 3.5 13.1 1.0 NH1 A:ARG111 3.7 33.0 1.0 CD A:GLN495 3.9 19.8 1.0 NE2 A:GLN495 4.0 17.5 1.0 CZ A:ARG111 4.0 28.7 1.0 C23 A:KID601 4.1 31.9 1.0 CB A:GLN495 4.1 14.5 1.0 CG A:GLN257 4.1 35.0 1.0 C21 A:KID601 4.2 24.5 1.0 CB A:GLN257 4.2 23.2 1.0 NE A:ARG111 4.4 28.9 1.0 OE1 A:GLN495 4.5 19.9 1.0 CD A:ARG111 4.6 25.6 1.0 NH2 A:ARG111 4.6 26.8 1.0 C22 A:KID601 4.7 32.9 1.0 NE2 A:GLN257 4.7 35.1 1.0 CD1 A:LEU254 4.9 21.3 1.0 CD A:GLN257 5.0 28.7 1.0

Chlorine binding site 3 out of 4 in the Small-Molecule Allosteric Regulation Mechanism of SHP2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Small-Molecule Allosteric Regulation Mechanism of SHP2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:40.1 occ:1.00 CL7 B:KID601 0.0 40.1 1.0 C26 B:KID601 1.8 25.0 1.0 C21 B:KID601 2.8 25.5 1.0 C25 B:KID601 2.9 21.2 1.0 C18 B:KID601 3.1 29.4 1.0 C19 B:KID601 3.3 34.9 1.0 CL8 B:KID601 3.3 41.0 1.0 CG B:GLN257 3.4 27.8 1.0 CD B:ARG111 3.6 29.4 1.0 O B:THR253 3.6 37.8 1.0 CA B:LEU254 3.7 33.0 1.0 CG B:ARG111 3.9 30.6 1.0 CD1 B:LEU254 3.9 22.5 1.0 NE B:ARG111 4.0 30.9 1.0 CB B:GLN257 4.0 29.2 1.0 C22 B:KID601 4.1 29.1 1.0 C24 B:KID601 4.1 22.4 1.0 C5 B:KID601 4.1 36.2 1.0 C B:THR253 4.2 35.6 1.0 N B:LEU254 4.2 34.5 1.0 C20 B:KID601 4.3 30.7 1.0 CB B:LEU254 4.3 31.7 1.0 CZ B:ARG111 4.6 33.6 1.0 O B:LEU254 4.6 34.5 1.0 C23 B:KID601 4.6 33.1 1.0 C B:LEU254 4.6 34.9 1.0 CD B:GLN257 4.7 26.8 1.0 N6 B:KID601 4.7 34.7 1.0 CG2 B:THR253 4.7 36.7 1.0 CG B:LEU254 4.8 27.3 1.0 NH1 B:ARG111 4.9 39.3 1.0

Chlorine binding site 4 out of 4 in the Small-Molecule Allosteric Regulation Mechanism of SHP2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Small-Molecule Allosteric Regulation Mechanism of SHP2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:41.0 occ:1.00 CL8 B:KID601 0.0 41.0 1.0 C25 B:KID601 1.8 21.2 1.0 C24 B:KID601 2.8 22.4 1.0 C26 B:KID601 2.8 25.0 1.0 CL7 B:KID601 3.3 40.1 1.0 CG B:GLN495 3.5 16.4 1.0 NH1 B:ARG111 3.7 39.3 1.0 CD B:GLN495 3.9 21.3 1.0 NE2 B:GLN495 4.0 23.8 1.0 CZ B:ARG111 4.0 33.6 1.0 C23 B:KID601 4.1 33.1 1.0 CB B:GLN495 4.1 19.0 1.0 CG B:GLN257 4.1 27.8 1.0 C21 B:KID601 4.2 25.5 1.0 CB B:GLN257 4.2 29.2 1.0 NE B:ARG111 4.4 30.9 1.0 OE1 B:GLN495 4.5 19.5 1.0 CD B:ARG111 4.5 29.4 1.0 NH2 B:ARG111 4.6 31.7 1.0 C22 B:KID601 4.7 29.1 1.0 NE2 B:GLN257 4.7 30.4 1.0 CD1 B:LEU254 4.9 22.5 1.0 CD B:GLN257 5.0 26.8 1.0

Y.Luo, J.Zhu, K.Yu, B.Liu. Small-Molecule Allosteric Regulation Mechanism of SHP2 To Be Published.