Chlorine in PDB 7r75: Structure of Human SHP2 in Complex with Compound 16

All present enzymatic activity of Structure of Human SHP2 in Complex with Compound 16:
3.1.3.48;

The structure of Structure of Human SHP2 in Complex with Compound 16, PDB code: 7r75 was solved by P.G.Leonard, J.Cross, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.96 / 2.83
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.62, 53.35, 215.84, 90, 90, 90
R / Rfree (%)	22.5 / 28.9

The binding sites of Chlorine atom in the Structure of Human SHP2 in Complex with Compound 16 (pdb code 7r75). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Human SHP2 in Complex with Compound 16, PDB code: 7r75:

Chlorine binding site 1 out of 1 in the Structure of Human SHP2 in Complex with Compound 16


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human SHP2 in Complex with Compound 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:63.2 occ:1.00 CL22 A:33I601 0.0 63.2 1.0 C21 A:33I601 1.8 35.8 1.0 C20 A:33I601 2.7 37.5 1.0 C23 A:33I601 2.8 22.6 1.0 NH2 A:ARG111 3.1 37.0 1.0 CB A:LYS492 3.5 36.4 1.0 CG A:LYS492 3.6 37.7 1.0 ND2 A:ASN217 3.8 37.9 1.0 C19 A:33I601 4.0 27.8 1.0 CZ A:ARG111 4.1 33.1 1.0 CD A:LYS492 4.1 41.9 1.0 C17 A:33I601 4.1 21.1 1.0 CA A:LYS492 4.2 32.1 1.0 OD2 A:ASP489 4.3 43.9 1.0 C18 A:33I601 4.5 20.4 1.0 NH1 A:ARG111 4.6 37.9 1.0 N A:LYS492 4.7 30.9 1.0 NE A:ARG111 4.8 24.7 1.0 CE A:LYS492 4.9 46.9 1.0 OG1 A:THR219 4.9 35.3 1.0 CG A:ASP489 5.0 48.2 1.0 O01 A:33I601 5.0 34.5 1.0

B.Czako, Y.Sun, T.Mcafoos, J.B.Cross, P.G.Leonard, J.P.Burke, C.L.Carroll, N.Feng, A.L.Harris, Y.Jiang, Z.Kang, J.J.Kovacs, P.Mandal, B.A.Meyers, F.Mseeh, C.A.Parker, S.S.Yu, C.C.Williams, Q.Wu, M.E.Di Francesco, G.Draetta, T.Heffernan, J.R.Marszalek, N.E.Kohl, P.Jones. Discovery of 6-[(3 S ,4 S )-4-Amino-3-Methyl-2-Oxa-8-Azaspiro[4.5]Decan-8-Yl]-3-(2, 3-Dichlorophenyl)-2-Methyl-3,4-Dihydropyrimidin-4-One (Iacs-15414), A Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34643390
DOI: 10.1021/ACS.JMEDCHEM.1C01132