Fluorine in PDB 7k1h: Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063
Enzymatic activity of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063
All present enzymatic activity of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063:
2.7.10.1;
Protein crystallography data
The structure of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063, PDB code: 7k1h
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)
|
46.69 /
2.60
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
66.848,
88.336,
93.841,
118.25,
87.05,
106.71
|
R / Rfree (%)
|
23.1 /
27.5
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063
(pdb code 7k1h). 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 L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063, PDB code: 7k1h:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7k1h
Go back to
Fluorine Binding Sites List in 7k1h
Fluorine binding site 1 out
of 6 in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1301
b:30.0
occ:1.00
|
F36
|
B:VNS1301
|
0.0
|
30.0
|
1.0
|
C35
|
B:VNS1301
|
1.3
|
30.0
|
1.0
|
C37
|
B:VNS1301
|
2.3
|
30.0
|
1.0
|
C34
|
B:VNS1301
|
2.4
|
30.0
|
1.0
|
N
|
B:LEU777
|
2.8
|
53.9
|
1.0
|
C
|
B:ARG776
|
2.8
|
55.5
|
1.0
|
O
|
B:ARG776
|
3.1
|
63.4
|
1.0
|
CG2
|
B:THR790
|
3.2
|
38.7
|
1.0
|
CA
|
B:LEU777
|
3.2
|
48.4
|
1.0
|
O
|
B:CYS775
|
3.4
|
44.0
|
1.0
|
C
|
B:CYS775
|
3.5
|
46.1
|
1.0
|
CA
|
B:ARG776
|
3.5
|
46.8
|
1.0
|
N
|
B:ARG776
|
3.5
|
45.2
|
1.0
|
C38
|
B:VNS1301
|
3.6
|
30.0
|
1.0
|
C33
|
B:VNS1301
|
3.6
|
30.0
|
1.0
|
CB
|
B:LEU777
|
3.8
|
44.9
|
1.0
|
CB
|
B:CYS775
|
4.0
|
56.9
|
1.0
|
C39
|
B:VNS1301
|
4.1
|
30.0
|
1.0
|
CA
|
B:CYS775
|
4.4
|
49.8
|
1.0
|
CB
|
B:THR790
|
4.4
|
40.3
|
1.0
|
O
|
B:MET766
|
4.6
|
68.0
|
1.0
|
C
|
B:LEU777
|
4.6
|
54.9
|
1.0
|
CD1
|
B:LEU777
|
4.7
|
44.4
|
1.0
|
OG1
|
B:THR854
|
4.8
|
47.9
|
1.0
|
CG
|
B:LEU777
|
4.9
|
47.0
|
1.0
|
C09
|
B:VNS1301
|
5.0
|
30.0
|
1.0
|
CB
|
B:ARG776
|
5.0
|
46.1
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7k1h
Go back to
Fluorine Binding Sites List in 7k1h
Fluorine binding site 2 out
of 6 in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1301
b:30.0
occ:1.00
|
F36
|
A:VNS1301
|
0.0
|
30.0
|
1.0
|
C35
|
A:VNS1301
|
1.3
|
30.0
|
1.0
|
C37
|
A:VNS1301
|
2.3
|
30.0
|
1.0
|
C34
|
A:VNS1301
|
2.4
|
30.0
|
1.0
|
N
|
A:LEU777
|
2.8
|
47.0
|
1.0
|
C
|
A:ARG776
|
3.0
|
51.6
|
1.0
|
CA
|
A:LEU777
|
3.2
|
45.8
|
1.0
|
O
|
A:ARG776
|
3.3
|
56.1
|
1.0
|
C38
|
A:VNS1301
|
3.6
|
30.0
|
1.0
|
O
|
A:CYS775
|
3.6
|
67.3
|
1.0
|
C33
|
A:VNS1301
|
3.6
|
30.0
|
1.0
|
CB
|
A:LEU777
|
3.6
|
44.7
|
1.0
|
C
|
A:CYS775
|
3.7
|
59.4
|
1.0
|
CA
|
A:ARG776
|
3.8
|
49.8
|
1.0
|
N
|
A:ARG776
|
3.8
|
54.0
|
1.0
|
CB
|
A:CYS775
|
4.1
|
65.3
|
1.0
|
C39
|
A:VNS1301
|
4.1
|
30.0
|
1.0
|
OG1
|
A:THR790
|
4.2
|
75.2
|
1.0
|
CB
|
A:THR790
|
4.4
|
68.9
|
1.0
|
OG1
|
A:THR854
|
4.5
|
49.5
|
1.0
|
CD1
|
A:LEU777
|
4.6
|
46.2
|
1.0
|
CA
|
A:CYS775
|
4.6
|
59.6
|
1.0
|
C
|
A:LEU777
|
4.6
|
55.4
|
1.0
|
O
|
A:MET766
|
4.6
|
69.9
|
1.0
|
CG
|
A:LEU777
|
4.7
|
47.1
|
1.0
|
N03
|
A:VNS1301
|
4.9
|
30.0
|
1.0
|
C09
|
A:VNS1301
|
5.0
|
30.0
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7k1h
Go back to
Fluorine Binding Sites List in 7k1h
Fluorine binding site 3 out
of 6 in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1301
b:30.0
occ:1.00
|
F36
|
C:VNS1301
|
0.0
|
30.0
|
1.0
|
C35
|
C:VNS1301
|
1.3
|
30.0
|
1.0
|
C37
|
C:VNS1301
|
2.3
|
30.0
|
1.0
|
C34
|
C:VNS1301
|
2.4
|
30.0
|
1.0
|
N
|
C:LEU777
|
2.8
|
47.3
|
1.0
|
C
|
C:ARG776
|
2.8
|
51.4
|
1.0
|
O
|
C:ARG776
|
3.0
|
56.1
|
1.0
|
CA
|
C:LEU777
|
3.2
|
49.1
|
1.0
|
CG2
|
C:THR790
|
3.5
|
51.5
|
1.0
|
C38
|
C:VNS1301
|
3.6
|
30.0
|
1.0
|
CA
|
C:ARG776
|
3.6
|
52.6
|
1.0
|
N
|
C:ARG776
|
3.6
|
49.6
|
1.0
|
C33
|
C:VNS1301
|
3.6
|
30.0
|
1.0
|
C
|
C:CYS775
|
3.7
|
52.0
|
1.0
|
O
|
C:CYS775
|
3.7
|
56.9
|
1.0
|
CB
|
C:LEU777
|
3.7
|
48.2
|
1.0
|
CB
|
C:CYS775
|
4.0
|
53.9
|
1.0
|
C39
|
C:VNS1301
|
4.1
|
30.0
|
1.0
|
CB
|
C:THR790
|
4.2
|
54.4
|
1.0
|
CA
|
C:CYS775
|
4.5
|
50.9
|
1.0
|
C
|
C:LEU777
|
4.5
|
53.1
|
1.0
|
CD1
|
C:LEU777
|
4.6
|
49.2
|
1.0
|
O
|
C:MET766
|
4.7
|
72.4
|
1.0
|
OG1
|
C:THR854
|
4.7
|
65.9
|
1.0
|
CG
|
C:LEU777
|
4.8
|
48.6
|
1.0
|
N03
|
C:VNS1301
|
4.9
|
30.0
|
1.0
|
C09
|
C:VNS1301
|
5.0
|
30.0
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 7k1h
Go back to
Fluorine Binding Sites List in 7k1h
Fluorine binding site 4 out
of 6 in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F1301
b:30.0
occ:1.00
|
F36
|
D:VNS1301
|
0.0
|
30.0
|
1.0
|
C35
|
D:VNS1301
|
1.3
|
30.0
|
1.0
|
C37
|
D:VNS1301
|
2.3
|
30.0
|
1.0
|
C34
|
D:VNS1301
|
2.3
|
30.0
|
1.0
|
N
|
D:LEU777
|
2.8
|
50.2
|
1.0
|
C
|
D:ARG776
|
3.0
|
46.5
|
1.0
|
O
|
D:ARG776
|
3.2
|
42.2
|
1.0
|
CA
|
D:LEU777
|
3.3
|
50.1
|
1.0
|
O
|
D:CYS775
|
3.5
|
54.0
|
1.0
|
C38
|
D:VNS1301
|
3.6
|
30.0
|
1.0
|
C33
|
D:VNS1301
|
3.6
|
30.0
|
1.0
|
C
|
D:CYS775
|
3.7
|
53.2
|
1.0
|
CG2
|
D:THR790
|
3.7
|
51.0
|
1.0
|
CB
|
D:LEU777
|
3.7
|
44.2
|
1.0
|
CA
|
D:ARG776
|
3.7
|
46.1
|
1.0
|
N
|
D:ARG776
|
3.7
|
49.6
|
1.0
|
C39
|
D:VNS1301
|
4.1
|
30.0
|
1.0
|
CB
|
D:CYS775
|
4.1
|
67.2
|
1.0
|
CB
|
D:THR790
|
4.4
|
48.7
|
1.0
|
OG1
|
D:THR854
|
4.5
|
52.1
|
1.0
|
CA
|
D:CYS775
|
4.6
|
58.1
|
1.0
|
CD1
|
D:LEU777
|
4.6
|
35.3
|
1.0
|
C
|
D:LEU777
|
4.7
|
49.3
|
1.0
|
CG
|
D:LEU777
|
4.8
|
42.7
|
1.0
|
O
|
D:MET766
|
4.8
|
68.4
|
1.0
|
C09
|
D:VNS1301
|
4.9
|
30.0
|
1.0
|
N03
|
D:VNS1301
|
5.0
|
30.0
|
1.0
|
C02
|
D:VNS1301
|
5.0
|
30.0
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7k1h
Go back to
Fluorine Binding Sites List in 7k1h
Fluorine binding site 5 out
of 6 in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F1301
b:30.0
occ:1.00
|
F36
|
E:VNS1301
|
0.0
|
30.0
|
1.0
|
C35
|
E:VNS1301
|
1.3
|
30.0
|
1.0
|
C37
|
E:VNS1301
|
2.3
|
30.0
|
1.0
|
C34
|
E:VNS1301
|
2.4
|
30.0
|
1.0
|
N
|
E:LEU777
|
2.8
|
50.0
|
1.0
|
C
|
E:ARG776
|
2.9
|
47.5
|
1.0
|
O
|
E:ARG776
|
3.2
|
44.7
|
1.0
|
O
|
E:CYS775
|
3.3
|
64.5
|
1.0
|
CA
|
E:LEU777
|
3.4
|
47.4
|
1.0
|
CG2
|
E:THR790
|
3.4
|
44.1
|
1.0
|
C
|
E:CYS775
|
3.4
|
61.0
|
1.0
|
CA
|
E:ARG776
|
3.5
|
47.8
|
1.0
|
N
|
E:ARG776
|
3.5
|
54.8
|
1.0
|
C38
|
E:VNS1301
|
3.6
|
30.0
|
1.0
|
C33
|
E:VNS1301
|
3.6
|
30.0
|
1.0
|
CB
|
E:LEU777
|
3.9
|
43.6
|
1.0
|
CB
|
E:CYS775
|
3.9
|
62.6
|
1.0
|
C39
|
E:VNS1301
|
4.1
|
30.0
|
1.0
|
CA
|
E:CYS775
|
4.3
|
61.7
|
1.0
|
CB
|
E:THR790
|
4.5
|
37.5
|
1.0
|
O
|
E:MET766
|
4.5
|
61.8
|
1.0
|
OG1
|
E:THR854
|
4.7
|
46.5
|
1.0
|
C
|
E:LEU777
|
4.8
|
43.6
|
1.0
|
CD1
|
E:LEU777
|
4.9
|
35.6
|
1.0
|
C09
|
E:VNS1301
|
5.0
|
30.0
|
1.0
|
CB
|
E:ARG776
|
5.0
|
45.4
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7k1h
Go back to
Fluorine Binding Sites List in 7k1h
Fluorine binding site 6 out
of 6 in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F1301
b:30.0
occ:1.00
|
F36
|
F:VNS1301
|
0.0
|
30.0
|
1.0
|
C35
|
F:VNS1301
|
1.3
|
30.0
|
1.0
|
C37
|
F:VNS1301
|
2.3
|
30.0
|
1.0
|
C34
|
F:VNS1301
|
2.4
|
30.0
|
1.0
|
N
|
F:LEU777
|
2.9
|
53.9
|
1.0
|
C
|
F:ARG776
|
3.0
|
54.4
|
1.0
|
O
|
F:ARG776
|
3.2
|
53.1
|
1.0
|
CA
|
F:LEU777
|
3.3
|
52.8
|
1.0
|
CG2
|
F:THR790
|
3.4
|
66.9
|
1.0
|
O
|
F:CYS775
|
3.5
|
64.4
|
1.0
|
C
|
F:CYS775
|
3.6
|
60.8
|
1.0
|
C38
|
F:VNS1301
|
3.6
|
30.0
|
1.0
|
N
|
F:ARG776
|
3.6
|
58.3
|
1.0
|
C33
|
F:VNS1301
|
3.7
|
30.0
|
1.0
|
CA
|
F:ARG776
|
3.7
|
55.8
|
1.0
|
CB
|
F:LEU777
|
3.8
|
53.6
|
1.0
|
CB
|
F:CYS775
|
3.9
|
69.4
|
1.0
|
C39
|
F:VNS1301
|
4.1
|
30.0
|
1.0
|
CB
|
F:THR790
|
4.2
|
65.1
|
1.0
|
CA
|
F:CYS775
|
4.4
|
59.3
|
1.0
|
OG1
|
F:THR854
|
4.4
|
59.8
|
1.0
|
CD1
|
F:LEU777
|
4.6
|
53.2
|
1.0
|
C
|
F:LEU777
|
4.7
|
56.3
|
1.0
|
CG
|
F:LEU777
|
4.9
|
54.3
|
1.0
|
O
|
F:MET766
|
4.9
|
68.7
|
1.0
|
C09
|
F:VNS1301
|
5.0
|
30.0
|
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 L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 To Be Published.
Page generated: Fri Aug 2 08:10:24 2024
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