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Fluorine in PDB 3ug2: Crystal Structure of the Mutated Egfr Kinase Domain (G719S/T790M) in Complex with Gefitinib

Enzymatic activity of Crystal Structure of the Mutated Egfr Kinase Domain (G719S/T790M) in Complex with Gefitinib

All present enzymatic activity of Crystal Structure of the Mutated Egfr Kinase Domain (G719S/T790M) in Complex with Gefitinib:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of the Mutated Egfr Kinase Domain (G719S/T790M) in Complex with Gefitinib, PDB code: 3ug2 was solved by L.J.Parker, N.Handa, S.Yoshikawa, M.Kukimoto-Niino, M.Shirouzu, S.Yokoyama, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.45 / 2.50
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 143.675, 143.675, 143.675, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 24.9

Other elements in 3ug2:

The structure of Crystal Structure of the Mutated Egfr Kinase Domain (G719S/T790M) in Complex with Gefitinib also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Mutated Egfr Kinase Domain (G719S/T790M) in Complex with Gefitinib (pdb code 3ug2). 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 Crystal Structure of the Mutated Egfr Kinase Domain (G719S/T790M) in Complex with Gefitinib, PDB code: 3ug2:

Fluorine binding site 1 out of 1 in 3ug2

Go back to Fluorine Binding Sites List in 3ug2
Fluorine binding site 1 out of 1 in the Crystal Structure of the Mutated Egfr Kinase Domain (G719S/T790M) in Complex with Gefitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Mutated Egfr Kinase Domain (G719S/T790M) in Complex with Gefitinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:36.7
occ:0.50
 FAB A:IRE1 0.0 36.7 0.5
CAW A:IRE1 1.4 30.9 0.5
CAX A:IRE1 2.3 27.1 0.5
CAD A:IRE1 2.4 28.3 0.5
CL A:IRE1 2.8 30.2 0.5
CD A:LYS745 3.2 51.7 1.0
CB A:LYS745 3.3 49.6 1.0
CAG A:IRE1 3.6 27.4 0.5
CAE A:IRE1 3.7 23.8 0.5
CG A:LYS745 3.9 50.8 1.0
SD A:MET790 3.9 42.5 1.0
CD1 A:LEU788 3.9 34.9 1.0
CB A:LEU788 4.0 38.7 1.0
CAY A:IRE1 4.1 26.4 0.5
CE A:LYS745 4.3 58.0 1.0
NZ A:LYS745 4.4 62.1 1.0
CG A:MET790 4.5 36.6 1.0
CG A:LEU788 4.5 38.5 1.0
CA A:LYS745 4.6 49.0 1.0
N A:LYS745 4.8 46.0 1.0
O A:LEU788 4.8 35.6 1.0
O A:HOH36 5.0 36.4 1.0

Reference:

S.Yoshikawa, M.Kukimoto-Niino, L.Parker, N.Handa, T.Terada, T.Fujimoto, Y.Terazawa, M.Wakiyama, M.Sato, S.Sano, T.Kobayashi, T.Tanaka, L.Chen, Z.J.Liu, B.C.Wang, M.Shirouzu, S.Kawa, K.Semba, T.Yamamoto, S.Yokoyama. Structural Basis For the Altered Drug Sensitivities of Non-Small Cell Lung Cancer-Associated Mutants of Human Epidermal Growth Factor Receptor Oncogene V. 32 27 2013.
ISSN: ISSN 0950-9232
PubMed: 22349823
DOI: 10.1038/ONC.2012.21
Page generated: Wed Jul 31 23:03:17 2024

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