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Fluorine in PDB 6duk: Egfr with An Allosteric Inhibitor

Enzymatic activity of Egfr with An Allosteric Inhibitor

All present enzymatic activity of Egfr with An Allosteric Inhibitor:
2.7.10.1;

Protein crystallography data

The structure of Egfr with An Allosteric Inhibitor, PDB code: 6duk was solved by E.Park, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 88.50 / 2.20
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 57.481, 94.711, 97.398, 70.38, 77.46, 79.14
R / Rfree (%) 19 / 22.3

Other elements in 6duk:

The structure of Egfr with An Allosteric Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Egfr with An Allosteric Inhibitor (pdb code 6duk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Egfr with An Allosteric Inhibitor, PDB code: 6duk:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6duk

Go back to Fluorine Binding Sites List in 6duk
Fluorine binding site 1 out of 6 in the Egfr with An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr with An Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1103

b:26.7
occ:1.00
F35 A:JBJ1103 0.0 26.7 1.0
C34 A:JBJ1103 1.4 24.4 1.0
C36 A:JBJ1103 2.4 23.9 1.0
C33 A:JBJ1103 2.4 20.1 1.0
C A:ARG776 2.9 22.8 1.0
N A:LEU777 2.9 25.0 1.0
O A:ARG776 3.0 26.0 1.0
CA A:LEU777 3.4 24.7 1.0
O A:CYS775 3.5 24.4 1.0
CA A:ARG776 3.6 26.4 1.0
C37 A:JBJ1103 3.6 25.3 1.0
C A:CYS775 3.6 27.7 1.0
C32 A:JBJ1103 3.7 26.2 1.0
N A:ARG776 3.7 26.9 1.0
CB A:CYS775 3.9 24.7 1.0
CB A:LEU777 4.0 21.5 1.0
C38 A:JBJ1103 4.1 21.7 1.0
CE A:MET790 4.1 22.7 1.0
SD A:MET790 4.3 25.7 1.0
CB A:MET790 4.3 26.1 1.0
CA A:CYS775 4.5 25.9 1.0
OG1 A:THR854 4.5 23.5 1.0
O A:HOH1245 4.7 21.2 1.0
C A:LEU777 4.8 26.6 1.0
C09 A:JBJ1103 4.9 24.1 1.0
C02 A:JBJ1103 4.9 25.3 1.0
CD1 A:LEU777 5.0 23.5 1.0

Fluorine binding site 2 out of 6 in 6duk

Go back to Fluorine Binding Sites List in 6duk
Fluorine binding site 2 out of 6 in the Egfr with An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Egfr with An Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1103

b:37.1
occ:1.00
F35 B:JBJ1103 0.0 37.1 1.0
C34 B:JBJ1103 1.3 35.2 1.0
C33 B:JBJ1103 2.3 35.5 1.0
C36 B:JBJ1103 2.3 38.7 1.0
N B:LEU777 3.0 30.5 1.0
C B:ARG776 3.0 30.8 1.0
O B:ARG776 3.2 28.5 1.0
CA B:LEU777 3.4 34.7 1.0
C32 B:JBJ1103 3.6 37.0 1.0
C37 B:JBJ1103 3.6 37.6 1.0
CA B:ARG776 3.7 29.4 1.0
CE B:MET790 3.8 28.3 1.0
N B:ARG776 3.8 29.6 1.0
C B:CYS775 3.9 34.2 1.0
O B:CYS775 3.9 28.6 1.0
SD B:MET790 4.0 36.7 1.0
CB B:MET790 4.0 33.8 1.0
C38 B:JBJ1103 4.1 38.8 1.0
CB B:LEU777 4.1 28.3 1.0
CB B:CYS775 4.1 32.1 1.0
CD1 B:LEU777 4.5 29.8 1.0
OG1 B:THR854 4.6 26.9 1.0
CG B:MET790 4.6 30.3 1.0
C02 B:JBJ1103 4.7 38.2 1.0
CA B:CYS775 4.7 28.9 1.0
C09 B:JBJ1103 4.7 38.2 1.0
C B:LEU777 4.7 31.8 1.0
O B:HOH1243 4.9 27.2 1.0
O01 B:JBJ1103 4.9 40.8 1.0
CG B:LEU777 5.0 33.0 1.0
N03 B:JBJ1103 5.0 39.2 1.0

Fluorine binding site 3 out of 6 in 6duk

Go back to Fluorine Binding Sites List in 6duk
Fluorine binding site 3 out of 6 in the Egfr with An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Egfr with An Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1103

b:29.4
occ:1.00
F35 C:JBJ1103 0.0 29.4 1.0
C34 C:JBJ1103 1.4 33.9 1.0
C36 C:JBJ1103 2.4 34.6 1.0
C33 C:JBJ1103 2.4 30.4 1.0
C C:ARG776 3.1 28.2 1.0
N C:LEU777 3.1 28.3 1.0
O C:ARG776 3.3 28.6 1.0
CA C:LEU777 3.5 27.1 1.0
C37 C:JBJ1103 3.6 35.4 1.0
C32 C:JBJ1103 3.7 34.9 1.0
O C:CYS775 3.8 32.6 1.0
N C:ARG776 3.8 37.3 1.0
C C:CYS775 3.8 31.4 1.0
CE C:MET790 3.8 27.0 1.0
CA C:ARG776 3.9 30.5 1.0
CB C:LEU777 4.0 30.1 1.0
CB C:CYS775 4.1 33.8 1.0
SD C:MET790 4.1 31.4 1.0
C38 C:JBJ1103 4.1 37.6 1.0
CB C:MET790 4.2 29.5 1.0
OG1 C:THR854 4.4 27.8 1.0
CA C:CYS775 4.6 34.2 1.0
O C:HOH1222 4.8 26.5 1.0
CG C:MET790 4.8 27.4 1.0
C C:LEU777 4.9 32.4 1.0
C09 C:JBJ1103 4.9 35.1 1.0
C02 C:JBJ1103 4.9 35.5 1.0
CD1 C:LEU777 5.0 30.7 1.0

Fluorine binding site 4 out of 6 in 6duk

Go back to Fluorine Binding Sites List in 6duk
Fluorine binding site 4 out of 6 in the Egfr with An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Egfr with An Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1103

b:27.9
occ:1.00
F35 D:JBJ1103 0.0 27.9 1.0
C34 D:JBJ1103 1.3 23.3 1.0
C36 D:JBJ1103 2.3 23.7 1.0
C33 D:JBJ1103 2.3 24.7 1.0
N D:LEU777 3.1 21.2 1.0
C D:ARG776 3.1 23.9 1.0
O D:ARG776 3.3 24.0 1.0
CA D:LEU777 3.4 26.0 1.0
C37 D:JBJ1103 3.5 26.5 1.0
C32 D:JBJ1103 3.6 25.4 1.0
CE D:MET790 3.7 18.1 1.0
O D:CYS775 3.9 25.1 1.0
CA D:ARG776 3.9 21.6 1.0
C D:CYS775 3.9 30.6 1.0
N D:ARG776 3.9 22.3 1.0
CB D:LEU777 4.0 26.0 1.0
CB D:CYS775 4.0 22.4 1.0
SD D:MET790 4.0 27.3 1.0
C38 D:JBJ1103 4.0 27.3 1.0
CB D:MET790 4.2 22.5 1.0
OG1 D:THR854 4.4 25.2 1.0
CA D:CYS775 4.6 22.3 1.0
O D:HOH1222 4.7 23.9 1.0
C02 D:JBJ1103 4.7 25.6 1.0
C09 D:JBJ1103 4.8 26.6 1.0
CD1 D:LEU777 4.8 21.3 1.0
CG D:MET790 4.8 20.9 1.0
C D:LEU777 4.8 27.0 1.0
O01 D:JBJ1103 5.0 25.9 1.0

Fluorine binding site 5 out of 6 in 6duk

Go back to Fluorine Binding Sites List in 6duk
Fluorine binding site 5 out of 6 in the Egfr with An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Egfr with An Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1103

b:28.9
occ:1.00
F35 E:JBJ1103 0.0 28.9 1.0
C34 E:JBJ1103 1.3 31.5 1.0
C36 E:JBJ1103 2.4 32.5 1.0
C33 E:JBJ1103 2.4 27.5 1.0
C E:ARG776 3.0 25.3 1.0
N E:LEU777 3.0 27.9 1.0
O E:ARG776 3.2 26.6 1.0
CA E:LEU777 3.4 27.2 1.0
C37 E:JBJ1103 3.6 29.6 1.0
CA E:ARG776 3.6 30.5 1.0
C32 E:JBJ1103 3.7 34.0 1.0
O E:CYS775 3.7 27.4 1.0
N E:ARG776 3.8 31.2 1.0
C E:CYS775 3.8 29.9 1.0
CB E:LEU777 3.9 28.7 1.0
CE E:MET790 4.0 29.0 1.0
CB E:CYS775 4.0 31.3 1.0
SD E:MET790 4.0 32.0 1.0
C38 E:JBJ1103 4.1 31.5 1.0
CB E:MET790 4.3 26.3 1.0
OG1 E:THR854 4.5 27.3 1.0
CA E:CYS775 4.6 30.1 1.0
O E:HOH1210 4.7 25.4 1.0
CD1 E:LEU777 4.7 23.8 1.0
C E:LEU777 4.8 30.9 1.0
C09 E:JBJ1103 4.8 31.3 1.0
CG E:MET790 4.9 28.6 1.0
C02 E:JBJ1103 4.9 30.2 1.0
CG E:LEU777 5.0 31.7 1.0

Fluorine binding site 6 out of 6 in 6duk

Go back to Fluorine Binding Sites List in 6duk
Fluorine binding site 6 out of 6 in the Egfr with An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Egfr with An Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F1103

b:30.8
occ:1.00
F35 F:JBJ1103 0.0 30.8 1.0
C34 F:JBJ1103 1.5 31.5 1.0
C33 F:JBJ1103 2.5 34.1 1.0
C36 F:JBJ1103 2.5 29.7 1.0
N F:LEU777 2.9 27.2 1.0
C F:ARG776 3.0 26.3 1.0
O F:ARG776 3.2 23.3 1.0
CA F:LEU777 3.3 31.5 1.0
CE F:MET790 3.6 26.4 1.0
O F:CYS775 3.7 28.6 1.0
C32 F:JBJ1103 3.8 32.0 1.0
C37 F:JBJ1103 3.8 31.6 1.0
CA F:ARG776 3.8 28.8 1.0
C F:CYS775 3.8 27.7 1.0
CB F:CYS775 3.9 31.2 1.0
N F:ARG776 3.9 30.3 1.0
CB F:LEU777 4.0 27.6 1.0
SD F:MET790 4.0 30.1 1.0
CB F:MET790 4.1 29.8 1.0
C38 F:JBJ1103 4.2 33.1 1.0
CA F:CYS775 4.5 25.7 1.0
OG1 F:THR854 4.6 28.4 1.0
C F:LEU777 4.7 30.9 1.0
CG F:MET790 4.7 29.4 1.0
O F:HOH1225 4.7 28.5 1.0
CD1 F:LEU777 4.8 28.3 1.0
C02 F:JBJ1103 4.8 35.7 1.0
C09 F:JBJ1103 4.9 33.0 1.0
O01 F:JBJ1103 4.9 35.2 1.0

Reference:

C.To, J.Jang, T.Chen, E.Park, M.Mushajiang, D.J.H.De Clercq, M.Xu, S.Wang, M.D.Cameron, D.E.Heppner, B.H.Shin, T.W.Gero, A.Yang, S.E.Dahlberg, K.K.Wong, M.J.Eck, N.S.Gray, P.A.Janne. Single and Dual Targeting of Mutant Egfr with An Allosteric Inhibitor. Cancer Discov V. 9 926 2019.
ISSN: ESSN 2159-8290
PubMed: 31092401
DOI: 10.1158/2159-8290.CD-18-0903
Page generated: Sun Dec 13 12:48:22 2020

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