Magnesium in PDB 8fv3: Egfr(T790M/V948R) in Complex with Compound 1 (LN4503)

All present enzymatic activity of Egfr(T790M/V948R) in Complex with Compound 1 (LN4503):
2.7.10.1;

The structure of Egfr(T790M/V948R) in Complex with Compound 1 (LN4503), PDB code: 8fv3 was solved by B.C.Ogboo, D.E.Heppner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.80 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.37, 103.224, 87.14, 90, 101.48, 90
R / Rfree (%)	19 / 22.6

The structure of Egfr(T790M/V948R) in Complex with Compound 1 (LN4503) also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Magnesium atom in the Egfr(T790M/V948R) in Complex with Compound 1 (LN4503) (pdb code 8fv3). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Egfr(T790M/V948R) in Complex with Compound 1 (LN4503), PDB code: 8fv3:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Egfr(T790M/V948R) in Complex with Compound 1 (LN4503)


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 Compound 1 (LN4503) within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1101 b:33.7 occ:1.00 OD2 D:ASP855 1.9 36.1 1.0 O1B D:ANP1102 1.9 36.4 1.0 OD1 D:ASN842 2.1 31.8 1.0 O1A D:ANP1102 2.1 41.8 1.0 O1G D:ANP1102 2.1 40.2 1.0 O D:HOH1254 2.4 38.4 1.0 PB D:ANP1102 3.1 35.8 1.0 CG D:ASP855 3.1 33.2 1.0 PA D:ANP1102 3.2 37.1 1.0 CG D:ASN842 3.2 26.5 1.0 PG D:ANP1102 3.4 39.9 1.0 O3A D:ANP1102 3.5 38.9 1.0 O5' D:ANP1102 3.8 36.5 1.0 N3B D:ANP1102 3.8 37.4 1.0 ND2 D:ASN842 3.8 27.6 1.0 OD1 D:ASP855 3.8 42.5 1.0 NZ D:LYS745 4.0 40.7 1.0 CB D:ASP855 4.1 27.1 1.0 O2B D:ANP1102 4.3 38.1 1.0 O D:HOH1215 4.4 37.9 1.0 O D:ARG841 4.4 23.8 1.0 CB D:ASN842 4.4 19.9 1.0 O2G D:ANP1102 4.4 41.1 1.0 O3G D:ANP1102 4.4 34.9 1.0 O2A D:ANP1102 4.5 40.2 1.0 CA D:ASN842 4.6 24.9 1.0 CG2 D:THR854 4.6 23.4 1.0 C D:ARG841 5.0 26.8 1.0

Magnesium binding site 2 out of 3 in the Egfr(T790M/V948R) in Complex with Compound 1 (LN4503)


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 Compound 1 (LN4503) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1101 b:35.8 occ:1.00 OD2 A:ASP855 1.7 48.6 1.0 O2A A:ANP1102 1.9 41.4 1.0 O1B A:ANP1102 1.9 36.6 1.0 OD1 A:ASN842 2.3 39.5 1.0 O A:HOH1255 2.4 40.0 1.0 CG A:ASP855 3.0 40.2 1.0 PA A:ANP1102 3.1 40.5 1.0 O1G A:ANP1102 3.1 39.5 1.0 PB A:ANP1102 3.2 40.1 1.0 CG A:ASN842 3.5 35.5 1.0 O3A A:ANP1102 3.5 45.1 1.0 O5' A:ANP1102 3.5 41.4 1.0 OD1 A:ASP855 3.8 45.2 1.0 CB A:ASP855 3.9 35.0 1.0 O A:HOH1222 3.9 49.2 1.0 ND2 A:ASN842 4.0 28.1 1.0 PG A:ANP1102 4.0 43.0 1.0 N3B A:ANP1102 4.1 37.8 1.0 O2G A:ANP1102 4.3 37.8 1.0 O2B A:ANP1102 4.4 40.3 1.0 O1A A:ANP1102 4.4 41.9 1.0 CE A:LYS745 4.4 42.5 1.0 O A:HOH1247 4.5 35.9 1.0 O A:ARG841 4.6 29.9 1.0 CB A:ASN842 4.7 31.1 1.0 C3' A:ANP1102 4.7 46.6 1.0 NZ A:LYS745 4.8 45.9 1.0 C5' A:ANP1102 4.9 37.3 1.0 CA A:ASN842 4.9 29.3 1.0 CG2 A:THR854 4.9 32.1 1.0

Magnesium binding site 3 out of 3 in the Egfr(T790M/V948R) in Complex with Compound 1 (LN4503)


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 Compound 1 (LN4503) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1101 b:32.1 occ:1.00 OD2 B:ASP855 1.8 36.8 1.0 O2G B:ANP1102 1.9 45.4 1.0 O2A B:ANP1102 2.0 45.4 1.0 O1B B:ANP1102 2.0 42.4 1.0 OD1 B:ASN842 2.1 30.4 1.0 O B:HOH1226 2.4 41.2 1.0 CG B:ASP855 3.1 31.8 1.0 PB B:ANP1102 3.2 43.8 1.0 PA B:ANP1102 3.3 49.3 1.0 PG B:ANP1102 3.3 51.5 1.0 CG B:ASN842 3.3 30.6 1.0 O3A B:ANP1102 3.5 53.5 1.0 N3B B:ANP1102 3.6 42.8 1.0 OD1 B:ASP855 3.9 36.6 1.0 NZ B:LYS745 3.9 43.6 1.0 ND2 B:ASN842 4.0 30.7 1.0 O5' B:ANP1102 4.0 46.5 1.0 CB B:ASP855 4.0 28.1 1.0 O1G B:ANP1102 4.2 41.8 1.0 O3G B:ANP1102 4.3 48.0 1.0 O B:ARG841 4.3 23.6 1.0 CB B:ASN842 4.5 22.4 1.0 O1A B:ANP1102 4.5 49.5 1.0 O2B B:ANP1102 4.5 40.6 1.0 CG2 B:THR854 4.5 20.9 1.0 CA B:ASN842 4.6 23.4 1.0 O B:HOH1246 4.7 44.4 1.0 CE2 B:PHE723 4.7 47.6 1.0 CD2 B:PHE723 4.8 47.4 1.0 C B:ARG841 4.9 21.2 1.0

B.C.Ogboo, D.E.Heppner. Egfr(T790M/V948R) in Complex with Compound 1 (LN4503) To Be Published.