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Fluorine in PDB 6s9b: Egfr-Kinase in Complex with Compound 1

Enzymatic activity of Egfr-Kinase in Complex with Compound 1

All present enzymatic activity of Egfr-Kinase in Complex with Compound 1:
2.7.10.1;

Protein crystallography data

The structure of Egfr-Kinase in Complex with Compound 1, PDB code: 6s9b was solved by G.Bader, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 102.25 / 3.25
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 144.597, 144.597, 144.597, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 23.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Egfr-Kinase in Complex with Compound 1 (pdb code 6s9b). 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 in Complex with Compound 1, PDB code: 6s9b:

Fluorine binding site 1 out of 1 in 6s9b

Go back to Fluorine Binding Sites List in 6s9b
Fluorine binding site 1 out of 1 in the Egfr-Kinase in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr-Kinase in Complex with Compound 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:93.4
occ:1.00
F1 A:L1H1101 0.0 93.4 1.0
C2 A:L1H1101 1.4 81.3 1.0
C7 A:L1H1101 2.4 67.6 1.0
C3 A:L1H1101 2.4 85.7 1.0
CB A:MET790 3.4 73.3 1.0
O A:GLN791 3.4 68.6 1.0
SG A:CYS775 3.5 97.0 1.0
C6 A:L1H1101 3.7 71.2 1.0
C4 A:L1H1101 3.7 88.7 1.0
CB A:CYS775 3.7 77.0 1.0
SD A:MET790 3.9 1.0 1.0
CG A:MET790 4.1 84.7 1.0
C5 A:L1H1101 4.1 84.8 1.0
N A:GLN791 4.2 69.5 1.0
CE A:MET790 4.4 0.2 1.0
C A:GLN791 4.4 74.2 1.0
CE A:MET766 4.5 93.9 0.0
C A:MET790 4.5 67.2 1.0
CA A:MET790 4.5 68.3 1.0
CD1 A:LEU844 4.5 77.1 1.0
CG A:MET793 4.6 76.0 1.0
OG1 A:THR854 4.6 94.0 1.0
O A:ARG776 4.7 72.2 1.0
CA A:GLN791 4.8 75.2 1.0
C8 A:L1H1101 4.9 76.5 1.0
C25 A:L1H1101 4.9 99.9 1.0
CA A:CYS775 4.9 69.2 1.0

Reference:

H.Engelhardt, D.Bose, M.Petronczki, D.Scharn, G.Bader, A.Baum, A.Bergner, E.Chong, S.Dobel, G.Egger, C.Engelhardt, P.Ettmayer, J.E.Fuchs, T.Gerstberger, N.Gonnella, A.Grimm, E.Grondal, N.Haddad, B.Hopfgartner, R.Kousek, M.Krawiec, M.Kriz, L.Lamarre, J.Leung, M.Mayer, N.D.Patel, B.P.Simov, J.T.Reeves, R.Schnitzer, A.Schrenk, B.Sharps, F.Solca, H.Stadtmuller, Z.Tan, T.Wunberg, A.Zoephel, D.B.Mcconnell. Start Selective and Rigidify: the Discovery Path Toward A Next Generation of Egfr Tyrosine Kinase Inhibitors. J.Med.Chem. V. 62 10272 2019.
ISSN: ISSN 0022-2623
PubMed: 31689114
DOI: 10.1021/ACS.JMEDCHEM.9B01169
Page generated: Tue Jul 15 15:38:07 2025

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