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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:

Fluorine (F) 4 atoms

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

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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

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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

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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

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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

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