Fluorine in PDB 5caq: Egfr Kinase Domain Mutant "Tmlr" with Compound 33

All present enzymatic activity of Egfr Kinase Domain Mutant "Tmlr" with Compound 33:
2.7.10.1;

The structure of Egfr Kinase Domain Mutant "Tmlr" with Compound 33, PDB code: 5caq was solved by C.Eigenbrot, C.Yu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.20 / 2.50
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	146.105, 146.105, 146.105, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 22.4

The binding sites of Fluorine atom in the Egfr Kinase Domain Mutant "Tmlr" with Compound 33 (pdb code 5caq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Egfr Kinase Domain Mutant "Tmlr" with Compound 33, PDB code: 5caq:

Fluorine binding site 1 out of 1 in the Egfr Kinase Domain Mutant "Tmlr" with Compound 33


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr Kinase Domain Mutant "Tmlr" with Compound 33 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:63.1 occ:1.00 F27 A:4ZJ1102 0.0 63.1 1.0 C25 A:4ZJ1102 1.4 56.4 1.0 C26 A:4ZJ1102 2.3 52.8 1.0 C24 A:4ZJ1102 2.4 55.5 1.0 C23 A:4ZJ1102 2.8 53.0 1.0 O28 A:4ZJ1102 2.8 59.0 1.0 N21 A:4ZJ1102 2.9 50.5 1.0 C22 A:4ZJ1102 3.4 51.2 1.0 CD A:LYS745 3.4 59.4 1.0 SD A:MET790 3.5 47.9 1.0 OE2 A:GLU762 3.5 71.7 1.0 C19 A:4ZJ1102 3.7 46.7 1.0 NZ A:LYS745 3.7 80.2 1.0 CE A:MET790 3.9 45.5 1.0 O A:HOH1211 4.0 42.9 1.0 CE A:LYS745 4.0 69.1 1.0 N18 A:4ZJ1102 4.1 43.8 1.0 C29 A:4ZJ1102 4.2 59.4 1.0 CG A:LYS745 4.5 57.0 1.0 CD A:GLU762 4.6 78.6 1.0 N20 A:4ZJ1102 4.6 45.5 1.0 CB A:LYS745 4.7 50.7 1.0 OE1 A:GLU762 4.9 81.2 1.0

R.Heald, K.K.Bowman, M.C.Bryan, D.Burdick, B.Chan, E.Chan, Y.Chen, S.Clausen, B.Dominguez-Fernandez, C.Eigenbrot, R.Elliott, E.J.Hanan, P.Jackson, J.Knight, H.La, M.Lainchbury, S.Malek, S.Mann, M.Merchant, K.Mortara, H.Purkey, G.Schaefer, S.Schmidt, E.Seward, S.Sideris, L.Shao, S.Wang, K.Yeap, I.Yen, C.Yu, T.P.Heffron. Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. J.Med.Chem. V. 58 8877 2015.
ISSN: ISSN 0022-2623
PubMed: 26455919
DOI: 10.1021/ACS.JMEDCHEM.5B01412