Magnesium in PDB 7ltx: Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor
Enzymatic activity of Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor
All present enzymatic activity of Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor:
2.7.10.1;
Protein crystallography data
The structure of Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor, PDB code: 7ltx
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)
|
148.10 /
2.30
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
56.888,
73.488,
150.217,
90,
99.63,
90
|
R / Rfree (%)
|
18.6 /
21.6
|
Other elements in 7ltx:
The structure of Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor also contains other interesting chemical elements:
Magnesium Binding Sites:
The binding sites of Magnesium atom in the Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor
(pdb code 7ltx). This binding sites where shown within
5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the
Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor, PDB code: 7ltx:
Jump to Magnesium binding site number:
1;
2;
3;
4;
Magnesium binding site 1 out
of 4 in 7ltx
Go back to
Magnesium Binding Sites List in 7ltx
Magnesium binding site 1 out
of 4 in the Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 1 of Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg1102
b:42.5
occ:1.00
|
O1B
|
A:ANP1101
|
1.9
|
47.0
|
1.0
|
OD2
|
A:ASP855
|
2.0
|
44.2
|
1.0
|
O
|
A:HOH1207
|
2.1
|
40.9
|
1.0
|
OD1
|
A:ASN842
|
2.1
|
41.4
|
1.0
|
O2A
|
A:ANP1101
|
2.1
|
42.9
|
1.0
|
O
|
A:HOH1220
|
2.3
|
39.3
|
1.0
|
CG
|
A:ASP855
|
3.1
|
41.6
|
1.0
|
CG
|
A:ASN842
|
3.2
|
40.2
|
1.0
|
PB
|
A:ANP1101
|
3.2
|
40.6
|
1.0
|
PA
|
A:ANP1101
|
3.2
|
42.5
|
1.0
|
O3A
|
A:ANP1101
|
3.4
|
46.0
|
1.0
|
CB
|
A:ASP855
|
3.7
|
39.5
|
1.0
|
ND2
|
A:ASN842
|
3.8
|
42.6
|
1.0
|
O5'
|
A:ANP1101
|
3.8
|
46.0
|
1.0
|
NZ
|
A:LYS745
|
4.0
|
46.5
|
1.0
|
O2G
|
A:ANP1101
|
4.0
|
47.9
|
1.0
|
O
|
A:HOH1219
|
4.0
|
41.1
|
1.0
|
OD1
|
A:ASP855
|
4.1
|
44.8
|
1.0
|
O3G
|
A:ANP1101
|
4.2
|
49.9
|
1.0
|
O2B
|
A:ANP1101
|
4.2
|
43.9
|
1.0
|
N3B
|
A:ANP1101
|
4.3
|
49.8
|
1.0
|
O
|
A:ARG841
|
4.3
|
44.5
|
1.0
|
PG
|
A:ANP1101
|
4.4
|
50.8
|
1.0
|
CB
|
A:ASN842
|
4.5
|
39.6
|
1.0
|
O1A
|
A:ANP1101
|
4.6
|
43.6
|
1.0
|
CA
|
A:ASN842
|
4.6
|
40.9
|
1.0
|
CG2
|
A:THR854
|
4.6
|
39.9
|
1.0
|
O
|
A:HOH1206
|
4.9
|
54.2
|
1.0
|
C
|
A:ARG841
|
4.9
|
44.7
|
1.0
|
|
Magnesium binding site 2 out
of 4 in 7ltx
Go back to
Magnesium Binding Sites List in 7ltx
Magnesium binding site 2 out
of 4 in the Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 2 of Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mg1102
b:42.0
occ:1.00
|
O1B
|
B:ANP1101
|
2.0
|
44.2
|
1.0
|
O2A
|
B:ANP1101
|
2.0
|
42.8
|
1.0
|
OD2
|
B:ASP855
|
2.0
|
44.3
|
1.0
|
OD1
|
B:ASN842
|
2.0
|
39.8
|
1.0
|
O
|
B:HOH1226
|
2.1
|
38.4
|
1.0
|
O2G
|
B:ANP1101
|
2.6
|
48.4
|
1.0
|
PA
|
B:ANP1101
|
3.2
|
40.8
|
1.0
|
CG
|
B:ASN842
|
3.2
|
40.4
|
1.0
|
PB
|
B:ANP1101
|
3.2
|
42.0
|
1.0
|
CG
|
B:ASP855
|
3.2
|
39.8
|
1.0
|
O3A
|
B:ANP1101
|
3.4
|
47.9
|
1.0
|
O5'
|
B:ANP1101
|
3.7
|
44.5
|
1.0
|
PG
|
B:ANP1101
|
3.7
|
45.9
|
1.0
|
ND2
|
B:ASN842
|
3.8
|
35.3
|
1.0
|
CB
|
B:ASP855
|
3.8
|
38.3
|
1.0
|
N3B
|
B:ANP1101
|
3.9
|
48.0
|
1.0
|
NZ
|
B:LYS745
|
4.0
|
47.7
|
1.0
|
O
|
B:HOH1229
|
4.1
|
40.3
|
1.0
|
OD1
|
B:ASP855
|
4.3
|
43.3
|
1.0
|
O
|
B:ARG841
|
4.3
|
38.8
|
1.0
|
CB
|
B:ASN842
|
4.4
|
37.2
|
1.0
|
O2B
|
B:ANP1101
|
4.5
|
41.3
|
1.0
|
O1A
|
B:ANP1101
|
4.5
|
45.3
|
1.0
|
CA
|
B:ASN842
|
4.6
|
34.3
|
1.0
|
O1G
|
B:ANP1101
|
4.6
|
51.2
|
1.0
|
O3G
|
B:ANP1101
|
4.8
|
40.1
|
1.0
|
CG2
|
B:THR854
|
4.8
|
34.7
|
1.0
|
C
|
B:ARG841
|
4.8
|
37.7
|
1.0
|
N
|
B:ASN842
|
5.0
|
36.9
|
1.0
|
|
Magnesium binding site 3 out
of 4 in 7ltx
Go back to
Magnesium Binding Sites List in 7ltx
Magnesium binding site 3 out
of 4 in the Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 3 of Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mg1102
b:38.6
occ:1.00
|
O1B
|
C:ANP1101
|
2.1
|
44.8
|
1.0
|
OD2
|
C:ASP855
|
2.1
|
43.0
|
1.0
|
OD1
|
C:ASN842
|
2.1
|
39.7
|
1.0
|
O2A
|
C:ANP1101
|
2.1
|
40.5
|
1.0
|
O
|
C:HOH1213
|
2.3
|
40.0
|
1.0
|
O2G
|
C:ANP1101
|
2.4
|
48.2
|
1.0
|
O
|
C:HOH1202
|
3.0
|
46.7
|
1.0
|
CG
|
C:ASN842
|
3.1
|
40.2
|
1.0
|
PB
|
C:ANP1101
|
3.2
|
34.6
|
1.0
|
CG
|
C:ASP855
|
3.2
|
40.6
|
1.0
|
PA
|
C:ANP1101
|
3.2
|
38.2
|
1.0
|
O3A
|
C:ANP1101
|
3.4
|
44.3
|
1.0
|
PG
|
C:ANP1101
|
3.6
|
47.1
|
1.0
|
ND2
|
C:ASN842
|
3.6
|
40.5
|
1.0
|
CB
|
C:ASP855
|
3.8
|
38.7
|
1.0
|
N3B
|
C:ANP1101
|
3.8
|
43.0
|
1.0
|
O5'
|
C:ANP1101
|
3.8
|
38.7
|
1.0
|
NZ
|
C:LYS745
|
4.0
|
43.7
|
1.0
|
O1G
|
C:ANP1101
|
4.2
|
45.1
|
1.0
|
OD1
|
C:ASP855
|
4.2
|
43.4
|
1.0
|
O
|
C:HOH1230
|
4.4
|
39.4
|
1.0
|
O
|
C:ARG841
|
4.4
|
40.3
|
1.0
|
CB
|
C:ASN842
|
4.5
|
35.6
|
1.0
|
O2B
|
C:ANP1101
|
4.5
|
39.9
|
1.0
|
O1A
|
C:ANP1101
|
4.6
|
39.4
|
1.0
|
CA
|
C:ASN842
|
4.7
|
35.6
|
1.0
|
O3G
|
C:ANP1101
|
4.8
|
41.2
|
1.0
|
CG2
|
C:THR854
|
4.9
|
36.5
|
1.0
|
O
|
C:HOH1203
|
4.9
|
43.3
|
1.0
|
|
Magnesium binding site 4 out
of 4 in 7ltx
Go back to
Magnesium Binding Sites List in 7ltx
Magnesium binding site 4 out
of 4 in the Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 4 of Egfr (T790M/V948R) in Complex with Quinazolinone Allosteric Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mg1102
b:41.7
occ:1.00
|
OD2
|
D:ASP855
|
2.0
|
40.6
|
1.0
|
OD1
|
D:ASN842
|
2.0
|
41.2
|
1.0
|
O2A
|
D:ANP1101
|
2.1
|
43.5
|
1.0
|
O1B
|
D:ANP1101
|
2.1
|
43.4
|
1.0
|
O
|
D:HOH1220
|
2.4
|
38.8
|
1.0
|
O2G
|
D:ANP1101
|
2.4
|
47.1
|
1.0
|
CG
|
D:ASN842
|
3.1
|
38.9
|
1.0
|
CG
|
D:ASP855
|
3.1
|
40.4
|
1.0
|
PA
|
D:ANP1101
|
3.2
|
39.6
|
1.0
|
PB
|
D:ANP1101
|
3.3
|
37.5
|
1.0
|
O3A
|
D:ANP1101
|
3.5
|
43.5
|
1.0
|
ND2
|
D:ASN842
|
3.5
|
37.2
|
1.0
|
PG
|
D:ANP1101
|
3.6
|
48.4
|
1.0
|
CB
|
D:ASP855
|
3.7
|
39.1
|
1.0
|
N3B
|
D:ANP1101
|
3.9
|
44.2
|
1.0
|
O5'
|
D:ANP1101
|
3.9
|
42.2
|
1.0
|
NZ
|
D:LYS745
|
3.9
|
47.1
|
1.0
|
OD1
|
D:ASP855
|
4.2
|
40.2
|
1.0
|
CB
|
D:ASN842
|
4.4
|
36.9
|
1.0
|
O
|
D:HOH1221
|
4.5
|
37.2
|
1.0
|
O1A
|
D:ANP1101
|
4.5
|
41.1
|
1.0
|
O
|
D:ARG841
|
4.5
|
38.9
|
1.0
|
O3G
|
D:ANP1101
|
4.6
|
39.6
|
1.0
|
O1G
|
D:ANP1101
|
4.6
|
47.5
|
1.0
|
O2B
|
D:ANP1101
|
4.6
|
43.5
|
1.0
|
CA
|
D:ASN842
|
4.6
|
36.3
|
1.0
|
CG2
|
D:THR854
|
4.8
|
36.3
|
1.0
|
|
Reference:
T.W.Gero,
D.E.Heppner,
T.S.Beyett,
C.To,
S.C.Azevedo,
J.Jang,
T.Bunnell,
F.Feru,
Z.Li,
B.H.Shin,
K.M.Soroko,
P.C.Gokhale,
N.S.Gray,
P.A.Janne,
M.J.Eck,
D.A.Scott.
Quinazolinones As Allosteric Fourth-Generation Egfr Inhibitors For the Treatment of Nsclc. Bioorg.Med.Chem.Lett. V. 68 28718 2022.
ISSN: ESSN 1464-3405
PubMed: 35378251
DOI: 10.1016/J.BMCL.2022.128718
Page generated: Wed Oct 2 23:33:55 2024
|