Chlorine in PDB 4g5j: Crystal Structure of Egfr Kinase in Complex with BIBW2992

All present enzymatic activity of Crystal Structure of Egfr Kinase in Complex with BIBW2992:
2.7.10.1;

The structure of Crystal Structure of Egfr Kinase in Complex with BIBW2992, PDB code: 4g5j was solved by F.Solca, G.Dahl, A.Zoephel, G.Bader, M.Sanderson, C.Klein, O.Kraemer, F.Himmelsbach, E.Haaksma, G.R.Adolf, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 2.80
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	144.468, 144.468, 144.468, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 25.9

The structure of Crystal Structure of Egfr Kinase in Complex with BIBW2992 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Egfr Kinase in Complex with BIBW2992 (pdb code 4g5j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Egfr Kinase in Complex with BIBW2992, PDB code: 4g5j:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Egfr Kinase in Complex with BIBW2992


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 Egfr Kinase in Complex with BIBW2992 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:0.8 occ:1.00 CL1 A:0WN1101 0.0 0.8 1.0 C12 A:0WN1101 1.7 0.1 1.0 C13 A:0WN1101 2.7 0.2 1.0 C14 A:0WN1101 2.7 0.4 1.0 F18 A:0WN1101 2.9 1.0 1.0 CG2 A:THR790 3.2 51.5 1.0 O A:LEU788 3.7 52.8 1.0 CB A:THR790 3.8 48.7 1.0 CB A:LYS745 3.9 58.4 1.0 C15 A:0WN1101 4.0 0.9 1.0 C16 A:0WN1101 4.0 0.1 1.0 CB A:LEU788 4.1 52.6 1.0 O A:ALA743 4.1 53.8 1.0 C A:LEU788 4.1 50.9 1.0 N A:THR790 4.2 48.1 1.0 N A:LYS745 4.2 57.3 1.0 CE A:MET766 4.5 62.9 1.0 C17 A:0WN1101 4.5 0.3 1.0 C A:ALA743 4.5 54.6 1.0 C A:ILE789 4.6 48.1 1.0 CA A:THR790 4.6 49.0 1.0 N A:ILE789 4.6 50.6 1.0 CA A:LYS745 4.7 59.4 1.0 CB A:ALA743 4.8 52.6 1.0 CA A:LEU788 4.8 52.1 1.0 CA A:ILE789 4.8 50.8 1.0 C A:ILE744 4.8 59.0 1.0 N A:ILE744 4.9 57.2 1.0 CA A:ILE744 4.9 57.2 1.0 N2 A:0WN1101 4.9 0.6 1.0 CD A:LYS745 5.0 59.6 1.0 OG1 A:THR790 5.0 49.1 1.0 SD A:MET766 5.0 57.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Egfr Kinase in Complex with BIBW2992


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 Egfr Kinase in Complex with BIBW2992 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1102 b:0.3 occ:1.00 CL1 A:0WM1102 0.0 0.3 1.0 C12 A:0WM1102 1.7 0.4 1.0 C13 A:0WM1102 2.7 0.3 1.0 C14 A:0WM1102 2.7 0.6 1.0 F18 A:0WM1102 2.9 0.3 1.0 C15 A:0WM1102 4.0 0.4 1.0 C16 A:0WM1102 4.0 0.3 1.0 C17 A:0WM1102 4.5 0.4 1.0 N2 A:0WM1102 4.8 0.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Egfr Kinase in Complex with BIBW2992


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Egfr Kinase in Complex with BIBW2992 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1103 b:0.8 occ:1.00 CL1 A:0WM1103 0.0 0.8 1.0 C12 A:0WM1103 1.7 0.9 1.0 C13 A:0WM1103 2.7 0.4 1.0 C14 A:0WM1103 2.7 0.1 1.0 F18 A:0WM1103 3.0 0.2 1.0 C15 A:0WM1103 4.0 0.2 1.0 C16 A:0WM1103 4.0 0.8 1.0 C17 A:0WM1103 4.5 0.9 1.0 N2 A:0WM1103 4.9 0.3 1.0

F.Solca, G.Dahl, A.Zoephel, G.Bader, M.Sanderson, C.Klein, O.Kraemer, F.Himmelsbach, E.Haaksma, G.R.Adolf. Target Binding Properties and Cellular Activity of Afatinib (Bibw 2992), An Irreversible Erbb Family Blocker. J.Pharmacol.Exp.Ther. V. 343 342 2012.
ISSN: ISSN 0022-3565
PubMed: 22888144
DOI: 10.1124/JPET.112.197756