Chlorine in PDB 6crg: Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099

All present enzymatic activity of Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099:
3.1.3.48;

The structure of Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099, PDB code: 6crg was solved by T.Stams, M.Fodor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	107.04 / 2.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.436, 214.088, 55.540, 90.00, 95.66, 90.00
R / Rfree (%)	19.6 / 25

The binding sites of Chlorine atom in the Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099 (pdb code 6crg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099, PDB code: 6crg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:53.4 occ:1.00 CL1 A:5OD601 0.0 53.4 1.0 C15 A:5OD601 1.7 51.4 1.0 C8 A:5OD601 2.7 53.7 1.0 C16 A:5OD601 2.7 50.6 1.0 C1 A:5OD601 3.1 58.0 1.0 CL2 A:5OD601 3.2 51.8 1.0 O A:THR253 3.3 57.6 1.0 N7 A:5OD601 3.3 61.9 1.0 C6 A:5OD601 3.4 59.7 1.0 CG A:GLN257 3.6 62.8 1.0 C A:THR253 3.6 57.0 1.0 CA A:LEU254 3.6 52.0 1.0 CG A:ARG111 3.6 70.6 1.0 N A:LEU254 3.7 52.6 1.0 CD A:ARG111 3.8 77.8 1.0 CG2 A:THR253 3.9 51.5 1.0 N2 A:5OD601 4.0 59.9 1.0 C19 A:5OD601 4.0 52.2 1.0 C17 A:5OD601 4.0 50.8 1.0 CB A:LEU254 4.1 51.7 1.0 NE A:ARG111 4.3 82.1 1.0 CD A:GLN257 4.4 66.8 1.0 N5 A:5OD601 4.4 59.2 1.0 CD1 A:LEU254 4.5 55.0 1.0 CB A:THR253 4.5 55.9 1.0 C18 A:5OD601 4.5 52.0 1.0 NE2 A:GLN257 4.6 55.8 1.0 CA A:THR253 4.6 53.1 1.0 CB A:GLN257 4.8 54.3 1.0 C A:LEU254 4.8 54.8 1.0 C3 A:5OD601 4.9 60.5 1.0 CG A:LEU254 5.0 55.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:51.8 occ:1.00 CL2 A:5OD601 0.0 51.8 1.0 C16 A:5OD601 1.7 50.6 1.0 C17 A:5OD601 2.7 50.8 1.0 C15 A:5OD601 2.8 51.4 1.0 CL1 A:5OD601 3.2 53.4 1.0 CD A:GLN495 3.6 77.7 1.0 CG A:GLN495 3.6 61.0 1.0 CG A:GLN257 3.6 62.8 1.0 CD1 A:LEU254 3.8 55.0 1.0 CB A:GLN495 3.9 44.4 1.0 NE2 A:GLN495 3.9 68.6 1.0 OE1 A:GLN495 4.0 70.7 1.0 C18 A:5OD601 4.0 52.0 1.0 CB A:GLN257 4.0 54.3 1.0 C8 A:5OD601 4.1 53.7 1.0 O A:PRO491 4.4 52.8 1.0 C19 A:5OD601 4.6 52.2 1.0 CZ A:ARG111 4.6 93.0 1.0 NE A:ARG111 4.6 82.1 1.0 CD A:GLN257 4.7 66.8 1.0 NH2 A:ARG111 4.8 69.6 1.0 NH1 A:ARG111 4.9 83.7 1.0 CD A:ARG111 4.9 77.8 1.0 OE1 A:GLN257 5.0 54.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:64.5 occ:1.00 CL1 B:5OD601 0.0 64.5 1.0 C15 B:5OD601 1.7 63.8 1.0 C16 B:5OD601 2.7 63.9 1.0 C8 B:5OD601 2.7 63.7 1.0 C1 B:5OD601 3.1 65.9 1.0 CL2 B:5OD601 3.2 67.1 1.0 N7 B:5OD601 3.3 68.0 1.0 C6 B:5OD601 3.3 67.0 1.0 O B:THR253 3.3 55.8 1.0 C B:THR253 3.5 56.0 1.0 CD B:ARG111 3.6 75.7 1.0 CA B:LEU254 3.6 52.5 1.0 N B:LEU254 3.6 52.7 1.0 CG B:ARG111 3.6 67.4 1.0 CG B:GLN257 3.7 66.0 1.0 CG2 B:THR253 3.7 48.9 1.0 N2 B:5OD601 3.9 67.0 1.0 C19 B:5OD601 4.0 63.0 1.0 C17 B:5OD601 4.1 61.9 1.0 CD1 B:LEU254 4.2 56.2 1.0 NE2 B:GLN257 4.3 74.0 1.0 N5 B:5OD601 4.3 66.9 1.0 CD B:GLN257 4.3 77.5 1.0 CB B:LEU254 4.3 52.3 1.0 CB B:THR253 4.4 52.4 1.0 CA B:THR253 4.5 50.7 1.0 C18 B:5OD601 4.6 61.9 1.0 NE B:ARG111 4.6 84.3 1.0 C3 B:5OD601 4.7 66.9 1.0 C B:LEU254 4.8 57.0 1.0 CB B:GLN257 4.9 59.3 1.0 CG B:LEU254 4.9 56.5 1.0 C4 B:5OD601 4.9 66.8 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of SHP2 E76K Gof Mutant in Complex with SHP099 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:67.1 occ:1.00 CL2 B:5OD601 0.0 67.1 1.0 C16 B:5OD601 1.7 63.9 1.0 C17 B:5OD601 2.7 61.9 1.0 C15 B:5OD601 2.7 63.8 1.0 CL1 B:5OD601 3.2 64.5 1.0 CD B:GLN495 3.5 66.2 1.0 CD1 B:LEU254 3.5 56.2 1.0 CG B:GLN257 3.5 66.0 1.0 CG B:GLN495 3.6 49.0 1.0 OE1 B:GLN495 3.7 58.1 1.0 CB B:GLN495 3.8 43.8 1.0 CB B:GLN257 3.9 59.3 1.0 NE2 B:GLN495 4.0 64.8 1.0 C18 B:5OD601 4.0 61.9 1.0 C8 B:5OD601 4.1 63.7 1.0 CD B:GLN257 4.4 77.5 1.0 C19 B:5OD601 4.5 63.0 1.0 O B:PRO491 4.6 50.5 1.0 CD B:ARG111 4.7 75.7 1.0 OE1 B:GLN257 4.7 65.7 1.0 NH1 B:ARG111 4.8 80.4 1.0 CA B:LEU254 4.9 52.5 1.0 CG B:LEU254 4.9 56.5 1.0 NE B:ARG111 5.0 84.3 1.0

J.R.Larochelle, M.Fodor, V.Vemulapalli, M.Mohseni, P.Wang, T.Stams, M.J.Lamarche, R.Chopra, M.G.Acker, S.C.Blacklow. Structural Reorganization of SHP2 By Oncogenic Mutations and Implications For Oncoprotein Resistance to Allosteric Inhibition. Nat Commun V. 9 4508 2018.
ISSN: ESSN 2041-1723
PubMed: 30375388
DOI: 10.1038/S41467-018-06823-9