Fluorine in PDB 8gb4: Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor

Enzymatic activity of Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor

All present enzymatic activity of Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor:
2.7.10.1;

Protein crystallography data

The structure of Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor, PDB code: 8gb4 was solved by T.S.Beyett, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 104.11 / 2.59
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 169.45, 73.45, 118.419, 90, 118.45, 90
R / Rfree (%) 22.9 / 25.4

Other elements in 8gb4:

The structure of Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor (pdb code 8gb4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor, PDB code: 8gb4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8gb4

Go back to Fluorine Binding Sites List in 8gb4
Fluorine binding site 1 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Benzimidazole 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(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1103

b:42.9
occ:1.00
 F33 A:YW51103 0.0 42.9 1.0
C32 A:YW51103 1.3 41.3 1.0
C31 A:YW51103 2.4 40.1 1.0
C34 A:YW51103 2.4 44.6 1.0
C A:ARG776 3.1 41.3 1.0
N A:LEU777 3.2 41.8 1.0
O A:ARG776 3.2 42.0 1.0
CE A:MET790 3.3 43.7 1.0
N A:ARG776 3.5 36.1 1.0
C A:CYS775 3.5 36.0 1.0
CB A:CYS775 3.6 36.4 1.0
C35 A:YW51103 3.6 45.4 1.0
C30 A:YW51103 3.6 42.0 1.0
CA A:LEU777 3.7 37.0 1.0
O A:CYS775 3.7 37.1 1.0
CA A:ARG776 3.7 34.7 1.0
SD A:MET790 3.8 36.8 1.0
C36 A:YW51103 4.1 44.0 1.0
CB A:MET790 4.2 41.9 1.0
CA A:CYS775 4.2 36.9 1.0
OG1 A:THR854 4.2 44.3 1.0
CB A:LEU777 4.2 36.4 1.0
CG A:MET790 4.7 40.5 1.0
C21 A:YW51103 5.0 40.1 1.0
C20 A:YW51103 5.0 43.7 1.0

Fluorine binding site 2 out of 4 in 8gb4

Go back to Fluorine Binding Sites List in 8gb4
Fluorine binding site 2 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Benzimidazole 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(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1103

b:49.8
occ:1.00
 F33 B:YW51103 0.0 49.8 1.0
C32 B:YW51103 1.3 44.3 1.0
C34 B:YW51103 2.4 44.1 1.0
C31 B:YW51103 2.4 43.0 1.0
C B:ARG776 3.1 41.5 1.0
N B:LEU777 3.2 40.2 1.0
O B:ARG776 3.3 44.8 1.0
C B:CYS775 3.4 40.0 1.0
N B:ARG776 3.4 39.3 1.0
O B:CYS775 3.4 36.5 1.0
CB B:CYS775 3.5 36.4 1.0
CE B:MET790 3.5 39.6 1.0
C35 B:YW51103 3.6 41.7 1.0
CA B:ARG776 3.7 39.2 1.0
C30 B:YW51103 3.7 46.9 1.0
CA B:LEU777 3.7 38.6 1.0
SD B:MET790 3.9 41.0 1.0
CA B:CYS775 4.1 39.2 1.0
C36 B:YW51103 4.1 42.0 1.0
OG1 B:THR854 4.2 39.4 1.0
CB B:LEU777 4.3 42.0 1.0
CB B:MET790 4.4 43.6 1.0
CG B:MET790 4.8 41.1 1.0
SG B:CYS775 5.0 44.7 1.0
C20 B:YW51103 5.0 44.6 1.0
C21 B:YW51103 5.0 41.6 1.0

Fluorine binding site 3 out of 4 in 8gb4

Go back to Fluorine Binding Sites List in 8gb4
Fluorine binding site 3 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Benzimidazole 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(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1103

b:44.6
occ:1.00
 F33 C:YW51103 0.0 44.6 1.0
C32 C:YW51103 1.3 41.9 1.0
C34 C:YW51103 2.4 44.4 1.0
C31 C:YW51103 2.4 41.7 1.0
C C:ARG776 3.2 49.9 1.0
CE C:MET790 3.2 47.2 1.0
CB C:CYS775 3.3 41.5 1.0
O C:ARG776 3.3 50.8 1.0
N C:LEU777 3.4 51.6 1.0
C C:CYS775 3.4 40.8 1.0
N C:ARG776 3.5 42.3 1.0
O C:CYS775 3.5 42.8 1.0
C35 C:YW51103 3.6 45.3 1.0
C30 C:YW51103 3.7 43.9 1.0
SD C:MET790 3.7 38.4 1.0
CA C:ARG776 3.8 46.8 1.0
CA C:LEU777 3.9 43.9 1.0
CA C:CYS775 4.0 41.2 1.0
C36 C:YW51103 4.1 43.1 1.0
OG1 C:THR854 4.2 35.5 1.0
CB C:MET790 4.3 43.0 1.0
CB C:LEU777 4.4 43.4 1.0
O C:HOH1204 4.5 41.1 1.0
CG C:MET790 4.7 37.6 1.0
SG C:CYS775 4.8 54.1 1.0
C20 C:YW51103 5.0 48.6 1.0

Fluorine binding site 4 out of 4 in 8gb4

Go back to Fluorine Binding Sites List in 8gb4
Fluorine binding site 4 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Benzimidazole 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(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1103

b:44.4
occ:1.00
 F33 D:YW51103 0.0 44.4 1.0
C32 D:YW51103 1.3 37.8 1.0
C34 D:YW51103 2.4 43.5 1.0
C31 D:YW51103 2.4 37.0 1.0
C D:ARG776 3.0 39.4 1.0
N D:LEU777 3.1 44.1 1.0
O D:ARG776 3.2 37.2 1.0
C D:CYS775 3.5 35.1 1.0
N D:ARG776 3.6 35.3 1.0
CE D:MET790 3.6 38.4 1.0
CA D:LEU777 3.6 39.2 1.0
O D:CYS775 3.6 39.8 1.0
C35 D:YW51103 3.6 41.4 1.0
CB D:CYS775 3.6 33.9 1.0
C30 D:YW51103 3.7 39.4 1.0
CA D:ARG776 3.7 37.4 1.0
SD D:MET790 3.9 41.4 1.0
CB D:LEU777 4.1 42.7 1.0
C36 D:YW51103 4.1 39.5 1.0
CB D:MET790 4.2 38.1 1.0
CA D:CYS775 4.2 37.0 1.0
OG1 D:THR854 4.3 31.9 1.0
CG D:MET790 4.8 43.4 1.0
C21 D:YW51103 4.9 42.6 1.0
C D:LEU777 5.0 38.9 1.0
C20 D:YW51103 5.0 42.6 1.0

Reference:

T.S.Beyett, M.J.Eck. Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor To Be Published.
Page generated: Fri Aug 2 19:42:58 2024

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