Chlorine in PDB 8wx7: Crystal Structure of SHP2 in Complex with Jab-3186

All present enzymatic activity of Crystal Structure of SHP2 in Complex with Jab-3186:
3.1.3.48;

The structure of Crystal Structure of SHP2 in Complex with Jab-3186, PDB code: 8wx7 was solved by C.Ma, P.Gao, D.Kang, H.Han, X.Sun, W.Zhang, D.Qian, Y.Wang, W.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.21 / 2.02
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.711, 211.121, 55.839, 90, 95.83, 90
R / Rfree (%)	19.5 / 24.6

The binding sites of Chlorine atom in the Crystal Structure of SHP2 in Complex with Jab-3186 (pdb code 8wx7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of SHP2 in Complex with Jab-3186, PDB code: 8wx7:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of SHP2 in Complex with Jab-3186


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 in Complex with Jab-3186 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:37.2 occ:1.00 CL25 A:XD8602 0.0 37.2 1.0 C20 A:XD8602 1.7 35.1 1.0 C19 A:XD8602 2.7 31.2 1.0 C21 A:XD8602 2.7 35.8 1.0 N26 A:XD8602 3.0 38.6 1.0 S18 A:XD8602 3.1 33.2 1.0 O A:HOH805 3.4 46.0 1.0 CG A:GLN495 3.6 30.0 1.0 CG A:GLN257 3.6 40.1 1.0 CD A:GLN495 3.7 34.0 1.0 CB A:GLN257 3.8 37.5 1.0 CB A:GLN495 3.9 31.6 1.0 N22 A:XD8602 3.9 33.9 1.0 C24 A:XD8602 4.0 32.6 1.0 OE1 A:GLN495 4.1 32.7 1.0 NE2 A:GLN495 4.1 33.9 1.0 CD1 A:LEU254 4.2 33.9 1.0 OE1 A:GLN257 4.2 47.2 1.0 CD A:ARG111 4.2 35.4 1.0 NE A:ARG111 4.3 42.5 1.0 CD A:GLN257 4.3 43.4 1.0 C23 A:XD8602 4.4 33.8 1.0 CZ A:ARG111 4.8 42.8 1.0 C14 A:XD8602 4.8 34.5 1.0 O A:PRO491 4.9 33.9 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of SHP2 in Complex with Jab-3186


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 in Complex with Jab-3186 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:34.9 occ:1.00 CL25 B:XD8602 0.0 34.9 1.0 C20 B:XD8602 1.7 33.0 1.0 C21 B:XD8602 2.7 33.7 1.0 C19 B:XD8602 2.7 33.0 1.0 N26 B:XD8602 2.9 32.6 1.0 S18 B:XD8602 3.2 33.6 1.0 O B:HOH864 3.6 41.1 1.0 CG B:GLN495 3.6 31.7 1.0 CG B:GLN257 3.7 35.4 1.0 CD B:GLN495 3.8 30.2 1.0 CB B:GLN495 3.8 33.9 1.0 CB B:GLN257 3.8 34.2 1.0 N22 B:XD8602 3.9 36.0 1.0 C24 B:XD8602 4.0 35.1 1.0 OE1 B:GLN495 4.1 32.7 1.0 CD1 B:LEU254 4.2 34.5 1.0 NE2 B:GLN495 4.2 28.7 1.0 CD B:ARG111 4.3 36.2 1.0 OE1 B:GLN257 4.4 43.0 1.0 C23 B:XD8602 4.4 34.9 1.0 CD B:GLN257 4.4 40.4 1.0 NE B:ARG111 4.5 38.0 1.0 NH2 B:ARG111 4.8 45.3 1.0 O B:PRO491 4.8 33.2 1.0 CZ B:ARG111 4.8 41.0 1.0 C14 B:XD8602 4.9 34.6 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of SHP2 in Complex with Jab-3186


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 in Complex with Jab-3186 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl609 b:61.7 occ:1.00 OH B:TYR62 3.0 53.3 1.0 NZ B:LYS366 3.2 35.2 1.0 OH B:TYR279 3.4 38.4 1.0 CE B:LYS364 3.6 72.0 1.0 CD B:LYS364 4.1 62.9 1.0 CE1 B:TYR279 4.1 41.4 1.0 CZ B:TYR62 4.1 44.6 1.0 CZ B:TYR279 4.2 40.5 1.0 CE2 B:TYR62 4.4 40.9 1.0 NZ B:LYS70 4.5 49.8 1.0 CE B:LYS366 4.5 33.4 1.0 CB B:LYS364 4.7 47.4 1.0 NZ B:LYS364 4.8 75.8 1.0 CD B:LYS366 4.9 34.8 1.0 CE B:LYS70 4.9 49.1 1.0 CG B:LYS364 5.0 54.7 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of SHP2 in Complex with Jab-3186


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 in Complex with Jab-3186 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl610 b:68.0 occ:1.00 O B:HOH861 3.3 47.7 1.0 NH1 B:ARG220 3.8 60.7 1.0 CB B:ASN217 4.0 44.7 1.0 O B:HOH723 4.1 47.4 1.0 NZ B:LYS131 4.4 56.0 1.0 CE B:LYS131 4.6 59.2 1.0 CZ B:ARG220 4.7 57.9 1.0 NH2 B:ARG220 4.7 60.9 1.0 ND2 B:ASN217 4.8 41.4 1.0 CD B:LYS131 4.8 58.2 1.0 CG B:ASN217 4.8 45.1 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of SHP2 in Complex with Jab-3186


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of SHP2 in Complex with Jab-3186 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl611 b:72.1 occ:1.00 O B:HOH874 3.3 64.5 1.0 CG B:GLN446 3.7 29.3 1.0 O B:LYS324 3.8 35.9 1.0 NE2 B:HIS443 3.8 37.9 1.0 NZ B:LYS325 3.9 45.0 1.0 CD2 B:HIS443 3.9 34.3 1.0 CD B:LYS325 4.0 43.5 1.0 CE B:LYS325 4.3 43.5 1.0 CA B:GLU447 4.4 36.8 1.0 CB B:GLN446 4.4 29.8 1.0 N B:GLU447 4.5 35.0 1.0 CG B:LYS324 4.5 47.5 1.0 CB B:GLU447 4.5 39.7 1.0 O B:HIS443 4.6 29.0 1.0 CG B:GLU447 4.6 45.5 1.0 C B:LYS324 4.7 34.6 1.0 CE B:LYS324 4.7 48.4 1.0 CE1 B:HIS443 4.8 37.2 1.0 C B:GLN446 4.8 36.8 1.0 CA B:LYS325 4.9 33.3 1.0 CD B:GLN446 4.9 29.0 1.0 CG B:HIS443 5.0 34.9 1.0 NE2 B:GLN446 5.0 26.3 1.0 O B:HOH852 5.0 52.6 1.0

C.Ma, D.Kang, P.Gao, W.Zhang, X.Wu, Z.Xu, H.Han, L.Zhang, Y.Cai, Y.Wang, Y.Wang, W.Long. Discovery of Jab-3312, A Potent SHP2 Allosteric Inhibitor For Cancer Treatment. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 39110625
DOI: 10.1021/ACS.JMEDCHEM.4C00360