Chlorine in PDB 6opk: Phosphorylated ERK2 with Vertex-11E

All present enzymatic activity of Phosphorylated ERK2 with Vertex-11E:
2.7.11.24;

The structure of Phosphorylated ERK2 with Vertex-11E, PDB code: 6opk was solved by G.P.Vigers, J.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.54
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.986, 78.139, 152.601, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 24.1

The structure of Phosphorylated ERK2 with Vertex-11E also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Phosphorylated ERK2 with Vertex-11E (pdb code 6opk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Phosphorylated ERK2 with Vertex-11E, PDB code: 6opk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Phosphorylated ERK2 with Vertex-11E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Phosphorylated ERK2 with Vertex-11E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:71.9 occ:1.00 CL1 A:390401 0.0 71.9 1.0 C21 A:390401 1.7 62.3 1.0 C20 A:390401 2.7 57.0 1.0 C22 A:390401 2.7 52.0 1.0 CE2 A:TYR34 3.5 79.2 1.0 CZ A:TYR34 3.5 82.8 1.0 O A:HOH507 3.5 63.5 1.0 CD2 A:TYR34 3.6 81.9 1.0 CE1 A:TYR34 3.6 85.1 1.0 CD1 A:TYR34 3.8 82.9 1.0 CG A:TYR34 3.8 78.1 1.0 N A:TYR34 4.0 70.6 1.0 C19 A:390401 4.0 59.0 1.0 C17 A:390401 4.0 60.4 1.0 OH A:TYR34 4.0 84.0 1.0 N A:GLY35 4.1 58.4 1.0 C A:TYR34 4.2 65.2 1.0 N A:ALA33 4.2 67.2 1.0 CA A:GLY32 4.2 58.6 1.0 C A:GLY32 4.3 66.1 1.0 CA A:TYR34 4.5 64.9 1.0 CE A:LYS52 4.5 68.5 1.0 C18 A:390401 4.5 51.9 1.0 O A:TYR34 4.6 70.6 1.0 O A:HOH509 4.6 79.6 1.0 CB A:TYR34 4.7 70.3 1.0 CA A:GLY35 4.8 61.8 1.0 O A:GLY32 4.9 66.7 1.0 N A:GLY32 4.9 57.4 1.0 NZ A:LYS52 5.0 74.3 1.0 C A:ALA33 5.0 68.5 1.0 CG1 A:ILE54 5.0 78.3 1.0

Chlorine binding site 2 out of 2 in the Phosphorylated ERK2 with Vertex-11E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Phosphorylated ERK2 with Vertex-11E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:68.2 occ:1.00 CL A:390401 0.0 68.2 1.0 C9 A:390401 1.7 67.6 1.0 C8 A:390401 2.7 62.7 1.0 C4 A:390401 2.7 61.9 1.0 N1 A:390401 3.0 59.4 1.0 O A:MET106 3.2 59.5 1.0 O A:GLU107 3.7 70.3 1.0 CG1 A:ILE29 3.8 64.1 1.0 C7 A:390401 3.9 71.6 1.0 CD1 A:ILE29 4.0 69.5 1.0 C5 A:390401 4.0 54.8 1.0 C A:GLU107 4.1 68.2 1.0 C3 A:390401 4.3 62.2 1.0 CD1 A:LEU105 4.3 66.9 1.0 C A:MET106 4.3 62.5 1.0 C6 A:390401 4.5 57.3 1.0 CG2 A:ILE29 4.5 68.6 1.0 CA A:GLU107 4.5 76.1 1.0 CB A:ILE29 4.8 63.8 1.0 N A:THR108 4.8 71.0 1.0 N A:GLU107 4.9 69.0 1.0 N A:390401 5.0 55.7 1.0 F A:390401 5.0 69.2 1.0

L.M.Pegram, J.C.Liddle, Y.Xiao, M.Hoh, J.Rudolph, D.B.Iverson, G.P.Vigers, D.Smith, H.Zhang, W.Wang, J.G.Moffat, N.G.Ahn. Activation Loop Dynamics Are Controlled By Conformation-Selective Inhibitors of ERK2. Proc.Natl.Acad.Sci.Usa V. 116 15463 2019.
ISSN: ESSN 1091-6490
PubMed: 31311868
DOI: 10.1073/PNAS.1906824116