Magnesium in PDB 7jxm: Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045

All present enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045:
2.7.10.1;

The structure of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045, PDB code: 7jxm 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)	49.91 / 2.19
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.548, 103.224, 87.043, 90, 101.55, 90
R / Rfree (%)	22.7 / 27.1

The structure of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Magnesium atom in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045 (pdb code 7jxm). 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 Kinase (T790M/V948R) in Complex with Osimertinib and EAI045, PDB code: 7jxm:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1102 b:56.9 occ:1.00 OD1 D:ASN842 1.9 65.5 1.0 O2A D:ANP1101 2.0 65.8 1.0 OD2 D:ASP855 2.0 84.3 1.0 O1B D:ANP1101 2.1 61.1 1.0 O2G D:ANP1101 2.6 71.5 1.0 CG D:ASN842 3.0 50.1 1.0 CG D:ASP855 3.2 60.0 1.0 PA D:ANP1101 3.3 50.0 1.0 PB D:ANP1101 3.4 50.0 1.0 ND2 D:ASN842 3.5 34.9 1.0 O3A D:ANP1101 3.7 58.9 1.0 CB D:ASP855 3.9 47.1 1.0 PG D:ANP1101 3.9 63.0 1.0 O5' D:ANP1101 4.1 43.5 1.0 N3B D:ANP1101 4.2 55.1 1.0 OD1 D:ASP855 4.2 49.0 1.0 O D:ARG841 4.2 58.3 1.0 CB D:ASN842 4.3 52.0 1.0 O1A D:ANP1101 4.4 60.4 1.0 CA D:ASN842 4.5 49.5 1.0 O2B D:ANP1101 4.5 55.2 1.0 O3G D:ANP1101 4.6 55.2 1.0 CG2 D:THR854 4.7 36.8 1.0 NZ D:LYS745 4.7 65.3 1.0 C D:ARG841 4.8 51.7 1.0 N D:ASN842 4.9 48.7 1.0 C3' D:ANP1101 5.0 64.0 1.0

Magnesium binding site 2 out of 3 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1102 b:39.1 occ:1.00 OD2 A:ASP855 1.8 55.5 1.0 O2G A:ANP1101 1.8 49.1 1.0 OD1 A:ASN842 1.9 43.1 1.0 O1B A:ANP1101 2.3 52.5 1.0 O A:HOH1219 2.3 45.4 1.0 O2A A:ANP1101 2.3 54.2 1.0 CG A:ASP855 3.0 48.7 1.0 CG A:ASN842 3.0 37.7 1.0 PG A:ANP1101 3.3 57.8 1.0 PB A:ANP1101 3.4 51.1 1.0 ND2 A:ASN842 3.6 36.1 1.0 PA A:ANP1101 3.6 53.9 1.0 CB A:ASP855 3.7 56.8 1.0 N3B A:ANP1101 3.9 61.0 1.0 O3A A:ANP1101 3.9 65.2 1.0 OD1 A:ASP855 4.0 51.6 1.0 O1G A:ANP1101 4.2 49.3 1.0 CB A:ASN842 4.3 32.8 1.0 O3G A:ANP1101 4.3 44.4 1.0 O5' A:ANP1101 4.3 47.8 1.0 CA A:ASN842 4.5 32.9 1.0 O A:ARG841 4.5 36.6 1.0 O A:HOH1235 4.5 45.7 1.0 CG2 A:THR854 4.6 35.8 1.0 NZ A:LYS745 4.6 84.0 1.0 O2B A:ANP1101 4.7 52.2 1.0 O1A A:ANP1101 4.8 58.0 1.0 C A:ARG841 4.9 36.8 1.0 N A:ASN842 5.0 30.9 1.0 O A:HOH1225 5.0 51.0 1.0

Magnesium binding site 3 out of 3 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1102 b:51.4 occ:1.00 OD2 C:ASP855 1.9 79.5 1.0 O2A C:ANP1101 1.9 57.9 1.0 O1B C:ANP1101 2.1 49.2 1.0 OD1 C:ASN842 2.2 52.7 1.0 O2G C:ANP1101 2.5 62.4 1.0 CG C:ASP855 3.0 65.3 1.0 PA C:ANP1101 3.2 51.5 1.0 PB C:ANP1101 3.3 55.2 1.0 CG C:ASN842 3.4 53.4 1.0 O3A C:ANP1101 3.6 59.9 1.0 CB C:ASP855 3.7 50.7 1.0 PG C:ANP1101 3.8 55.5 1.0 O5' C:ANP1101 3.9 43.5 1.0 ND2 C:ASN842 4.0 50.6 1.0 OD1 C:ASP855 4.1 68.6 1.0 NZ C:LYS745 4.1 64.8 1.0 N3B C:ANP1101 4.2 56.2 1.0 O C:ARG841 4.2 37.0 1.0 O1A C:ANP1101 4.4 51.9 1.0 O3G C:ANP1101 4.4 44.8 1.0 O2B C:ANP1101 4.5 53.2 1.0 CB C:ASN842 4.5 54.2 1.0 CG2 C:THR854 4.5 35.9 1.0 CA C:ASN842 4.6 48.9 1.0 C C:ARG841 4.9 36.8 1.0 O1G C:ANP1101 5.0 61.9 1.0

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 Osimertinib and EAI045 To Be Published.