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Fluorine in PDB 7jxk: Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02

Enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02

All present enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02:
2.7.10.1;

Protein crystallography data

The structure of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02, PDB code: 7jxk 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) 80.48 / 3.10
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 66.853, 87.369, 91.313, 62.06, 85.58, 73.33
R / Rfree (%) 22.2 / 26.1

Other elements in 7jxk:

The structure of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02 (pdb code 7jxk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02, PDB code: 7jxk:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 7jxk

Go back to Fluorine Binding Sites List in 7jxk
Fluorine binding site 1 out of 9 in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1103

b:58.9
occ:1.00
 F35 D:JBJ1103 0.0 58.9 1.0
C34 D:JBJ1103 1.4 60.2 1.0
C36 D:JBJ1103 2.4 60.8 1.0
C33 D:JBJ1103 2.4 61.1 1.0
CE D:MET790 3.2 42.2 1.0
SD D:MET790 3.2 54.7 1.0
C D:ARG776 3.4 44.3 1.0
N D:LEU777 3.5 45.4 1.0
O D:ARG776 3.5 42.0 1.0
C37 D:JBJ1103 3.6 62.4 1.0
C32 D:JBJ1103 3.7 62.8 1.0
CB D:CYS775 3.8 45.5 1.0
CA D:LEU777 3.8 46.1 1.0
O D:CYS775 3.8 36.0 1.0
C D:CYS775 3.8 38.8 1.0
N D:ARG776 4.0 47.8 1.0
CB D:MET790 4.0 45.5 1.0
C38 D:JBJ1103 4.1 63.4 1.0
OG1 D:THR854 4.2 46.3 1.0
CA D:ARG776 4.2 43.3 1.0
CG D:MET790 4.3 45.8 1.0
CB D:LEU777 4.3 51.6 1.0
CA D:CYS775 4.5 36.7 1.0
C02 D:JBJ1103 4.8 63.5 1.0
N03 D:JBJ1103 4.8 63.5 1.0
C09 D:JBJ1103 4.9 64.3 1.0
CD1 D:LEU777 4.9 50.3 1.0

Fluorine binding site 2 out of 9 in 7jxk

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Fluorine binding site 2 out of 9 in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:70.0
occ:1.00
 F25 A:8BS1101 0.0 70.0 1.0
C2 A:8BS1101 1.3 71.9 1.0
C1 A:8BS1101 2.2 72.6 1.0
C3 A:8BS1101 2.3 72.1 1.0
C5 A:8BS1101 2.4 71.5 1.0
N4 A:8BS1101 2.7 71.6 1.0
CB A:VAL726 2.9 45.5 1.0
CG2 A:VAL726 3.1 48.4 1.0
N26 A:8BS1101 3.5 73.2 1.0
CG1 A:VAL726 3.6 50.8 1.0
C6 A:8BS1101 3.7 70.2 1.0
C A:GLY719 3.7 62.0 1.0
N A:SER720 3.9 72.3 1.0
O A:GLY719 3.9 59.1 1.0
C A:SER720 3.9 65.8 1.0
O A:SER720 4.0 51.9 1.0
N11 A:8BS1101 4.0 66.5 1.0
CA A:GLY719 4.1 72.0 1.0
CA A:VAL726 4.1 41.1 1.0
N A:GLY721 4.2 61.1 1.0
N A:VAL726 4.2 53.0 1.0
CA A:SER720 4.3 67.6 1.0
N A:GLY719 4.4 68.1 1.0
CA A:GLY721 4.6 61.9 1.0
O A:VAL726 4.6 42.0 1.0
C27 A:8BS1101 4.7 76.3 1.0
N7 A:8BS1101 4.7 70.7 1.0
C A:VAL726 4.8 46.7 1.0
C A:LEU718 4.9 63.2 1.0
O30 A:8BS1101 5.0 81.6 1.0

Fluorine binding site 3 out of 9 in 7jxk

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Fluorine binding site 3 out of 9 in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:55.8
occ:1.00
 F35 A:JBJ1102 0.0 55.8 1.0
C34 A:JBJ1102 1.4 56.9 1.0
C36 A:JBJ1102 2.4 57.3 1.0
C33 A:JBJ1102 2.4 57.7 1.0
N A:LEU777 2.7 41.8 1.0
C A:ARG776 3.0 41.5 1.0
CA A:LEU777 3.2 38.6 1.0
O A:ARG776 3.4 36.8 1.0
CB A:LEU777 3.5 41.7 1.0
O A:CYS775 3.6 36.5 1.0
CE A:MET790 3.6 39.8 1.0
C37 A:JBJ1102 3.6 58.6 1.0
C32 A:JBJ1102 3.7 59.2 1.0
CA A:ARG776 3.7 38.8 1.0
C A:CYS775 3.8 42.7 1.0
SD A:MET790 3.9 39.4 1.0
N A:ARG776 3.9 44.2 1.0
C38 A:JBJ1102 4.1 59.6 1.0
O A:MET766 4.3 49.5 1.0
CB A:CYS775 4.4 32.3 1.0
C A:LEU777 4.6 42.5 1.0
CD1 A:LEU777 4.7 39.5 1.0
CG A:LEU777 4.7 39.4 1.0
CB A:MET790 4.7 42.4 1.0
CA A:CYS775 4.8 33.6 1.0
CB A:MET766 4.9 61.5 1.0
CZ A:PHE856 4.9 58.7 1.0
CE2 A:PHE856 4.9 43.9 1.0
C09 A:JBJ1102 5.0 60.7 1.0

Fluorine binding site 4 out of 9 in 7jxk

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Fluorine binding site 4 out of 9 in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:105.1
occ:1.00
 F25 C:8BS1101 0.0 105.1 1.0
C2 C:8BS1101 1.4 108.9 1.0
C1 C:8BS1101 2.3 114.4 1.0
C3 C:8BS1101 2.4 105.1 1.0
C5 C:8BS1101 2.9 111.1 1.0
N C:GLY721 3.0 105.7 1.0
CG2 C:VAL726 3.0 81.5 1.0
N4 C:8BS1101 3.2 105.2 1.0
CB C:VAL726 3.2 88.5 1.0
CA C:GLY721 3.2 83.0 1.0
C C:SER720 3.5 98.0 1.0
C C:GLY719 3.6 84.9 1.0
N C:SER720 3.7 92.9 1.0
N26 C:8BS1101 3.7 117.7 1.0
O C:GLY719 3.8 87.2 1.0
O C:SER720 4.0 82.2 1.0
CA C:SER720 4.0 93.3 1.0
CG1 C:VAL726 4.1 79.8 1.0
CA C:GLY719 4.1 84.0 1.0
C6 C:8BS1101 4.3 100.3 1.0
N C:VAL726 4.3 80.6 1.0
CA C:VAL726 4.4 78.5 1.0
N11 C:8BS1101 4.5 97.0 1.0
N C:GLY719 4.6 78.3 1.0
O30 C:8BS1101 4.6 110.1 1.0
C27 C:8BS1101 4.6 111.5 1.0
C C:GLY721 4.7 94.0 1.0

Fluorine binding site 5 out of 9 in 7jxk

Go back to Fluorine Binding Sites List in 7jxk
Fluorine binding site 5 out of 9 in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1102

b:76.6
occ:1.00
 F35 C:JBJ1102 0.0 76.6 1.0
C34 C:JBJ1102 1.4 64.3 1.0
C36 C:JBJ1102 2.4 64.2 1.0
C33 C:JBJ1102 2.4 65.8 1.0
N C:LEU777 2.5 44.6 1.0
C C:ARG776 2.8 49.0 1.0
CA C:LEU777 3.1 49.2 1.0
O C:CYS775 3.3 43.0 1.0
CB C:LEU777 3.4 54.5 1.0
O C:ARG776 3.4 49.1 1.0
CA C:ARG776 3.5 48.7 1.0
C C:CYS775 3.6 48.8 1.0
C37 C:JBJ1102 3.6 65.7 1.0
C32 C:JBJ1102 3.7 67.6 1.0
N C:ARG776 3.7 50.6 1.0
O C:MET766 4.0 51.6 1.0
C38 C:JBJ1102 4.1 68.6 1.0
SD C:MET790 4.2 58.2 1.0
CE C:MET790 4.4 46.2 1.0
CB C:CYS775 4.4 44.7 1.0
C C:LEU777 4.5 54.1 1.0
CG C:LEU777 4.6 47.9 1.0
CB C:MET766 4.6 68.2 1.0
CA C:CYS775 4.7 54.5 1.0
CD1 C:LEU777 4.7 57.0 1.0
CE2 C:PHE856 4.8 62.1 1.0
C C:MET766 4.9 57.3 1.0
CZ C:PHE856 4.9 69.9 1.0
CB C:ARG776 4.9 53.4 1.0
C09 C:JBJ1102 5.0 70.0 1.0

Fluorine binding site 6 out of 9 in 7jxk

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Fluorine binding site 6 out of 9 in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F1101

b:87.4
occ:1.00
 F25 F:8BS1101 0.0 87.4 1.0
C2 F:8BS1101 1.4 93.3 1.0
C3 F:8BS1101 2.3 94.4 1.0
C1 F:8BS1101 2.4 97.4 1.0
N4 F:8BS1101 2.7 97.9 1.0
C5 F:8BS1101 2.8 98.3 1.0
C F:GLY719 3.4 84.5 1.0
O F:GLY719 3.5 87.4 1.0
CB F:VAL726 3.6 57.3 1.0
CG2 F:VAL726 3.6 55.8 1.0
CA F:GLY719 3.7 82.3 1.0
N F:SER720 3.7 96.7 1.0
N26 F:8BS1101 3.8 97.4 1.0
N F:GLY719 4.0 77.3 1.0
C6 F:8BS1101 4.0 98.3 1.0
CA F:SER720 4.3 87.1 1.0
O30 F:8BS1101 4.3 105.7 1.0
C F:SER720 4.4 91.0 1.0
CG1 F:VAL726 4.4 68.3 1.0
N11 F:8BS1101 4.5 95.2 1.0
O F:SER720 4.6 86.8 1.0
C27 F:8BS1101 4.6 98.1 1.0
N F:VAL726 4.6 72.5 1.0
C F:LEU718 4.6 89.6 1.0
CA F:VAL726 4.7 58.1 1.0
O F:LEU718 4.8 89.3 1.0
N F:GLY721 4.9 98.3 1.0

Fluorine binding site 7 out of 9 in 7jxk

Go back to Fluorine Binding Sites List in 7jxk
Fluorine binding site 7 out of 9 in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F1102

b:74.7
occ:1.00
 F35 F:JBJ1102 0.0 74.7 1.0
C34 F:JBJ1102 1.4 58.4 1.0
C36 F:JBJ1102 2.4 57.7 1.0
C33 F:JBJ1102 2.4 59.8 1.0
N F:LEU777 2.7 47.7 1.0
C F:ARG776 2.9 51.7 1.0
CA F:LEU777 3.0 56.4 1.0
O F:ARG776 3.0 52.3 1.0
SD F:MET790 3.5 66.1 1.0
CB F:LEU777 3.5 55.4 1.0
CE F:MET790 3.6 58.8 1.0
C37 F:JBJ1102 3.6 64.6 1.0
C32 F:JBJ1102 3.7 60.8 1.0
CA F:ARG776 3.8 47.0 1.0
O F:CYS775 3.8 52.0 1.0
N F:ARG776 3.9 51.0 1.0
C F:CYS775 3.9 55.1 1.0
CB F:MET790 4.0 68.5 1.0
C38 F:JBJ1102 4.1 62.5 1.0
CD1 F:LEU777 4.4 49.6 1.0
C F:LEU777 4.4 51.0 1.0
CB F:CYS775 4.4 50.4 1.0
CG F:MET790 4.4 59.8 1.0
CG F:LEU777 4.6 50.6 1.0
O F:MET766 4.8 65.4 1.0
CA F:CYS775 4.8 49.5 1.0
N F:LEU778 4.9 50.1 1.0
C09 F:JBJ1102 5.0 62.9 1.0
C02 F:JBJ1102 5.0 63.2 1.0
OG1 F:THR854 5.0 42.2 1.0

Fluorine binding site 8 out of 9 in 7jxk

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Fluorine binding site 8 out of 9 in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1101

b:97.3
occ:1.00
 F25 E:8BS1101 0.0 97.3 1.0
C2 E:8BS1101 1.4 104.4 1.0
C1 E:8BS1101 2.4 107.7 1.0
C3 E:8BS1101 2.4 105.3 1.0
CG2 E:VAL726 3.2 72.0 1.0
C5 E:8BS1101 3.3 107.2 1.0
N4 E:8BS1101 3.5 104.0 1.0
N26 E:8BS1101 3.5 106.5 1.0
C E:SER720 3.6 87.0 1.0
N E:GLY721 3.6 78.7 1.0
O E:SER720 3.8 93.7 1.0
CA E:GLY721 3.9 91.0 1.0
CB E:VAL726 3.9 61.1 1.0
N E:SER720 4.0 78.1 1.0
CA E:SER720 4.1 80.0 1.0
C E:GLY719 4.2 68.2 1.0
O30 E:8BS1101 4.3 98.1 1.0
C27 E:8BS1101 4.4 103.2 1.0
O E:GLY719 4.4 66.9 1.0
CE E:LYS745 4.8 92.4 1.0
CG1 E:VAL726 4.8 58.3 1.0
NZ E:LYS745 4.8 84.2 1.0
CA E:GLY719 4.9 79.5 1.0
C6 E:8BS1101 4.9 99.4 1.0

Fluorine binding site 9 out of 9 in 7jxk

Go back to Fluorine Binding Sites List in 7jxk
Fluorine binding site 9 out of 9 in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1102

b:59.9
occ:1.00
 F35 E:JBJ1102 0.0 59.9 1.0
C34 E:JBJ1102 1.4 61.7 1.0
C36 E:JBJ1102 2.4 62.7 1.0
C33 E:JBJ1102 2.4 62.6 1.0
N E:LEU777 2.9 50.3 1.0
C E:ARG776 3.1 49.6 1.0
CA E:LEU777 3.3 49.7 1.0
O E:CYS775 3.4 42.7 1.0
O E:ARG776 3.5 45.1 1.0
SD E:MET790 3.5 72.0 1.0
C37 E:JBJ1102 3.6 64.8 1.0
C E:CYS775 3.7 40.7 1.0
C32 E:JBJ1102 3.7 64.8 1.0
CB E:LEU777 3.7 52.5 1.0
CE E:MET790 3.8 52.3 1.0
CA E:ARG776 3.8 59.5 1.0
N E:ARG776 3.8 58.8 1.0
C38 E:JBJ1102 4.1 65.8 1.0
CB E:CYS775 4.2 40.4 1.0
O E:MET766 4.6 59.6 1.0
CA E:CYS775 4.6 41.1 1.0
CB E:MET790 4.6 52.3 1.0
OG1 E:THR854 4.7 53.4 1.0
CD1 E:LEU777 4.7 50.8 1.0
C E:LEU777 4.8 64.2 1.0
CG E:MET790 4.8 57.1 1.0
CG E:LEU777 4.9 51.2 1.0
CE2 E:PHE856 4.9 53.1 1.0
CZ E:PHE856 4.9 63.1 1.0
C09 E:JBJ1102 5.0 66.5 1.0

Reference:

T.S.Beyett, C.To, D.E.Heppner, J.Jang, B.H.Shin, G.Gomez, P.A.Janne, N.S.Gray, M.J.Eck. Egfr (T790M/V948R) Kinase in Complex with Pf-06747775 To Be Published.
Page generated: Fri Aug 2 08:04:08 2024

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