Chlorine in PDB 3w2p: Egfr Kinase Domain T790M/L858R Mutant with Compound 2

All present enzymatic activity of Egfr Kinase Domain T790M/L858R Mutant with Compound 2:
2.7.10.1;

The structure of Egfr Kinase Domain T790M/L858R Mutant with Compound 2, PDB code: 3w2p was solved by S.Sogabe, Y.Kawakita, S.Igaki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.05
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	144.980, 144.980, 144.980, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 20.6

The structure of Egfr Kinase Domain T790M/L858R Mutant with Compound 2 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Egfr Kinase Domain T790M/L858R Mutant with Compound 2 (pdb code 3w2p). 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 Egfr Kinase Domain T790M/L858R Mutant with Compound 2, PDB code: 3w2p:

Chlorine binding site 1 out of 1 in the Egfr Kinase Domain T790M/L858R Mutant with Compound 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Egfr Kinase Domain T790M/L858R Mutant with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:39.0 occ:1.00 CL9 A:W2P1101 0.0 39.0 1.0 C3 A:W2P1101 1.7 41.0 1.0 C4 A:W2P1101 2.7 42.5 1.0 C2 A:W2P1101 2.7 37.9 1.0 O7 A:W2P1101 2.8 46.6 1.0 O A:LEU788 3.2 35.2 1.0 O A:ALA743 3.4 34.5 1.0 N A:LYS745 3.5 39.6 1.0 CG A:MET790 3.6 35.1 1.0 CB A:LYS745 3.7 42.3 1.0 C A:LEU788 3.9 36.9 1.0 C A:ALA743 3.9 36.7 1.0 C5 A:W2P1101 4.0 44.3 1.0 CB A:MET790 4.0 34.2 1.0 C1 A:W2P1101 4.0 40.1 1.0 N A:MET790 4.0 34.6 1.0 C A:ILE744 4.1 40.6 1.0 SD A:MET790 4.1 39.8 1.0 CA A:ILE744 4.2 36.9 1.0 C8 A:W2P1101 4.2 47.5 1.0 CA A:LYS745 4.2 42.2 1.0 N A:ILE744 4.2 35.3 1.0 CB A:LEU788 4.3 40.1 1.0 N A:ILE789 4.4 33.9 1.0 CB A:ALA743 4.5 35.2 1.0 C6 A:W2P1101 4.5 40.2 1.0 CA A:ILE789 4.5 34.1 1.0 C A:ILE789 4.6 34.1 1.0 CA A:MET790 4.7 33.1 1.0 CA A:LEU788 4.7 38.2 1.0 CA A:ALA743 4.8 36.7 1.0 O A:HOH2004 4.9 39.6 1.0 C14 A:W2P1101 5.0 51.9 1.0

S.Sogabe, Y.Kawakita, S.Igaki, H.Iwata, H.Miki, D.R.Cary, T.Takagi, S.Takagi, Y.Ohta, T.Ishikawa. Structure-Based Approach For the Discovery of Pyrrolo[3,2-D]Pyrimidine-Based Egfr T790M/L858R Mutant Inhibitors. Acs Med.Chem.Lett. V. 4 201 2013.
ISSN: ISSN 1948-5875
PubMed: 24900643
DOI: 10.1021/ML300327Z