Chlorine in PDB 4zzo: Human ERK2 in Complex with An Irreversible Inhibitor

All present enzymatic activity of Human ERK2 in Complex with An Irreversible Inhibitor:
2.7.11.24;

The structure of Human ERK2 in Complex with An Irreversible Inhibitor, PDB code: 4zzo was solved by R.A.Ward, N.Colclough, M.Challinor, J.E.Debreczeni, K.Eckersley, G.Fairley, L.Feron, V.Flemington, M.A.Graham, R.Greenwood, P.Hopcroft, T.D.Howard, M.James, C.D.Jones, C.R.Jones, J.Renshaw, K.Roberts, L.Snow, M.Tonge, K.Yeung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.47 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.750, 70.070, 60.100, 90.00, 109.25, 90.00
R / Rfree (%)	18.46 / 23.73

The binding sites of Chlorine atom in the Human ERK2 in Complex with An Irreversible Inhibitor (pdb code 4zzo). 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 Human ERK2 in Complex with An Irreversible Inhibitor, PDB code: 4zzo:

Chlorine binding site 1 out of 1 in the Human ERK2 in Complex with An Irreversible Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human ERK2 in Complex with An Irreversible Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1357 b:19.6 occ:1.00 CL A:CQ31357 0.0 19.6 1.0 C10 A:CQ31357 1.7 17.0 1.0 C11 A:CQ31357 2.7 16.6 1.0 C9 A:CQ31357 2.7 15.0 1.0 OE1 A:GLN105 3.0 18.0 1.0 N1 A:CQ31357 3.0 14.5 1.0 O A:HOH2033 3.6 22.5 1.0 CD A:GLN105 3.8 19.2 1.0 O A:CQ31357 3.8 21.6 1.0 CD1 A:LEU156 3.8 21.8 1.0 N2 A:CQ31357 3.9 16.5 1.0 N3 A:CQ31357 4.0 14.8 1.0 CB A:GLN105 4.0 13.8 1.0 CB A:ALA52 4.2 16.1 1.0 C12 A:CQ31357 4.4 16.4 1.0 C8 A:CQ31357 4.4 17.9 1.0 CG A:GLN105 4.5 11.8 1.0 C2 A:CQ31357 4.5 20.7 1.0 O A:ASP106 4.6 20.1 1.0 CG1 A:ILE84 4.7 16.6 1.0 NE2 A:GLN105 4.7 19.7 1.0 C A:CQ31357 4.8 28.2 1.0 CD1 A:ILE84 4.9 21.1 1.0 CD A:LYS54 5.0 36.9 1.0

R.A.Ward, N.Colclough, M.Challinor, J.Debreczeni, K.Eckersley, G.Fairley, L.Feron, V.Flemington, M.A.Graham, R.Greenwood, P.Hopcroft, T.D.Howard, M.James, C.D.Jones, C.R.Jones, J.Renshaw, K.Roberts, L.Snow, M.Tonge, K.Yeung. Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of ERK1/2. J.Med.Chem. 2015.
ISSN: ESSN 1520-4804
PubMed: 25977981
DOI: 10.1021/ACS.JMEDCHEM.5B00466