Chlorine in PDB 6vhg: Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrazolo[1,5-A]Pyrimidine Inhibitor

All present enzymatic activity of Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrazolo[1,5-A]Pyrimidine Inhibitor:
2.7.10.1;

The structure of Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrazolo[1,5-A]Pyrimidine Inhibitor, PDB code: 6vhg was solved by C.C.Lee, G.Spraggon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.00 / 2.30
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	97.815, 97.815, 143.963, 90.00, 90.00, 120.00
R / Rfree (%)	20.3 / 23.8

The binding sites of Chlorine atom in the Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrazolo[1,5-A]Pyrimidine Inhibitor (pdb code 6vhg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrazolo[1,5-A]Pyrimidine Inhibitor, PDB code: 6vhg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrazolo[1,5-A]Pyrimidine Inhibitor


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 Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrazolo[1,5-A]Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1106 b:57.5 occ:1.00 O A:HOH1273 3.0 47.7 1.0 OE1 A:GLU901 3.3 65.1 1.0 N A:ASP898 3.4 34.0 1.0 CG A:ARG897 3.6 35.8 1.0 CA A:ARG897 3.7 31.2 1.0 NH2 A:ARG908 3.9 61.2 1.0 CB A:ARG897 4.0 32.8 1.0 O A:HOH1319 4.1 52.6 1.0 C A:ARG897 4.1 32.6 1.0 CD A:GLU901 4.2 63.8 1.0 OE2 A:GLU901 4.4 66.0 1.0 CB A:ASP898 4.4 37.7 1.0 CG A:ASP898 4.4 43.1 1.0 CA A:ASP898 4.5 35.9 1.0 OD2 A:ASP898 4.7 45.9 1.0 O A:SER896 4.7 29.2 1.0 NH1 A:ARG908 4.7 61.8 1.0 OD1 A:ASP898 4.8 43.9 1.0 CZ A:ARG908 4.8 61.9 1.0 CD A:ARG897 4.9 37.6 1.0 N A:ARG897 5.0 29.2 1.0 O A:ASP898 5.0 37.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrazolo[1,5-A]Pyrimidine Inhibitor


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 Phosphorylated Ret Tyrosine Kinase Domain Complexed with A Pyrazolo[1,5-A]Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1107 b:74.1 occ:1.00 N A:GLY885 2.9 32.3 1.0 OE2 A:GLU884 3.0 66.3 1.0 OH A:TYR809 3.1 31.6 1.0 CD A:GLU884 3.4 62.0 1.0 OE1 A:GLU884 3.5 65.8 1.0 CA A:GLY885 3.6 32.5 1.0 C A:GLU884 4.0 32.3 1.0 CZ A:TYR809 4.1 29.5 1.0 CA A:GLU884 4.1 32.5 1.0 CE2 A:TYR809 4.2 27.9 1.0 C A:GLY885 4.5 32.7 1.0 CG A:GLU884 4.5 49.1 1.0 N A:ARG886 4.6 32.1 1.0 NZ A:LYS808 4.7 39.7 1.0 CB A:GLU884 4.8 38.1 1.0 CD A:LYS808 4.9 31.9 1.0

C.J.N.Mathison, D.Chianelli, P.V.Rucker, J.Nelson, J.Roland, Z.Huang, Y.Yang, H.Jiang, Y.F.Xie, R.Epple, B.Bursuaya, C.Lee, M.-Y.Gao, J.Shaffe, S.Briones, Y.Sarkisoa, A.Galkin, L.Li, N.Li, C.Li, S.Hua, S.Kasibhatla, J.Kinyamu-Akunda, R.Kikkawa, V.Molteni, J.E.Tellew. Efficacy and Tolerability of Pyrazolo[1,5-A]Pyrimidine Ret Kinase Inhibitors For the Treatment of Lung Adenocarcinoma Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00015