Magnesium in PDB 8to4: Egfr(T790M/V948R) in Complex with the Allosteric Inhibitor Frf-06-057

All present enzymatic activity of Egfr(T790M/V948R) in Complex with the Allosteric Inhibitor Frf-06-057:
2.7.10.1;

The structure of Egfr(T790M/V948R) in Complex with the Allosteric Inhibitor Frf-06-057, PDB code: 8to4 was solved by S.P.Chitnis, M.Q.Deng, C.P.Pham, D.E.Heppner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.96 / 2.99
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.346, 103.109, 86.867, 90, 101.24, 90
R / Rfree (%)	17.1 / 23.1

The binding sites of Magnesium atom in the Egfr(T790M/V948R) in Complex with the Allosteric Inhibitor Frf-06-057 (pdb code 8to4). 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 the Allosteric Inhibitor Frf-06-057, PDB code: 8to4:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Egfr(T790M/V948R) in Complex with the Allosteric Inhibitor Frf-06-057


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 the Allosteric Inhibitor Frf-06-057 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1101 b:23.0 occ:1.00 OD1 D:ASN842 2.0 45.7 1.0 OD2 D:ASP855 2.3 59.9 1.0 O D:HOH1209 2.4 58.8 1.0 O3A D:ANP1102 2.7 45.4 1.0 O2G D:ANP1102 2.8 43.5 1.0 O1A D:ANP1102 2.8 51.1 1.0 CG D:ASP855 3.0 51.4 1.0 CG D:ASN842 3.2 38.0 1.0 O1B D:ANP1102 3.2 42.3 1.0 PA D:ANP1102 3.3 43.5 1.0 PB D:ANP1102 3.4 42.1 1.0 HNB1 D:ANP1102 3.7 52.1 1.0 CB D:ASP855 3.7 39.1 1.0 OD1 D:ASP855 3.8 48.2 1.0 PG D:ANP1102 3.8 48.2 1.0 N3B D:ANP1102 3.8 43.4 1.0 ND2 D:ASN842 3.9 30.3 1.0 H3' D:ANP1102 4.1 54.7 1.0 O5' D:ANP1102 4.3 39.4 1.0 NZ D:LYS745 4.3 43.3 1.0 CG2 D:THR854 4.3 40.1 1.0 H8 D:ANP1102 4.3 54.3 1.0 CB D:ASN842 4.3 26.0 1.0 O1G D:ANP1102 4.4 69.7 1.0 O2A D:ANP1102 4.6 38.3 1.0 CA D:ASN842 4.6 24.0 1.0 O D:ARG841 4.7 33.9 1.0 O2B D:ANP1102 4.8 32.1 1.0 CE D:LYS745 5.0 45.9 1.0 C3' D:ANP1102 5.0 45.6 1.0

Magnesium binding site 2 out of 4 in the Egfr(T790M/V948R) in Complex with the Allosteric Inhibitor Frf-06-057


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 the Allosteric Inhibitor Frf-06-057 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1101 b:46.6 occ:1.00 OD1 A:ASN842 2.1 37.4 1.0 HNB1 A:ANP1102 2.4 69.2 0.6 O2A A:ANP1102 2.7 54.6 0.6 OD2 A:ASP855 2.8 57.6 1.0 O2G A:ANP1102 2.9 47.8 0.6 O A:HOH1201 2.9 49.2 1.0 O1A A:ANP1102 3.0 55.1 0.6 N3B A:ANP1102 3.2 57.7 0.6 PA A:ANP1102 3.2 58.9 0.6 CG A:ASN842 3.3 37.1 1.0 O1B A:ANP1102 3.3 65.0 0.6 PB A:ANP1102 3.5 64.2 0.6 O3A A:ANP1102 3.6 51.3 0.6 PG A:ANP1102 3.6 72.4 0.6 CG A:ASP855 3.7 52.5 1.0 ND2 A:ASN842 4.0 37.6 1.0 O A:ARG841 4.1 41.3 1.0 OD1 A:ASP855 4.4 48.7 1.0 CB A:ASN842 4.5 40.2 1.0 H3' A:ANP1102 4.5 52.9 0.6 NZ A:LYS745 4.5 43.3 1.0 O3G A:ANP1102 4.5 62.1 0.6 CB A:ASP855 4.5 39.6 1.0 CA A:ASN842 4.6 30.1 1.0 O5' A:ANP1102 4.7 45.1 0.6 C A:ARG841 4.7 35.2 1.0 O1G A:ANP1102 4.8 64.4 0.6 N A:ASN842 5.0 33.0 1.0 O3' A:ANP1102 5.0 57.9 0.6

Magnesium binding site 3 out of 4 in the Egfr(T790M/V948R) in Complex with the Allosteric Inhibitor Frf-06-057


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 the Allosteric Inhibitor Frf-06-057 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1101 b:40.9 occ:1.00 HNB1 B:ANP1102 2.0 76.9 1.0 OD2 B:ASP855 2.2 60.0 1.0 OD1 B:ASN842 2.4 50.4 1.0 N3B B:ANP1102 2.8 64.1 1.0 O1A B:ANP1102 2.9 67.2 1.0 O1G B:ANP1102 2.9 41.8 1.0 CG B:ASP855 3.0 49.8 1.0 O3A B:ANP1102 3.0 61.2 1.0 O2B B:ANP1102 3.0 61.4 1.0 PB B:ANP1102 3.0 74.4 1.0 CG B:ASN842 3.4 43.2 1.0 O B:HOH1201 3.4 46.4 1.0 PA B:ANP1102 3.5 67.3 1.0 PG B:ANP1102 3.5 63.4 1.0 CB B:ASP855 3.5 29.4 1.0 OD1 B:ASP855 3.9 68.9 1.0 ND2 B:ASN842 3.9 44.7 1.0 H3' B:ANP1102 4.3 66.2 1.0 NZ B:LYS745 4.4 57.7 1.0 H8 B:ANP1102 4.5 69.5 1.0 O3G B:ANP1102 4.5 44.0 1.0 O5' B:ANP1102 4.5 67.8 1.0 CG2 B:THR854 4.5 37.6 1.0 O1B B:ANP1102 4.5 61.2 1.0 O2A B:ANP1102 4.6 75.3 1.0 CB B:ASN842 4.6 36.8 1.0 O2G B:ANP1102 4.7 69.9 1.0 CE B:LYS745 4.8 56.9 1.0 O B:ARG841 4.8 43.5 1.0 CA B:ASN842 4.9 31.8 1.0 CA B:ASP855 5.0 32.6 1.0

Magnesium binding site 4 out of 4 in the Egfr(T790M/V948R) in Complex with the Allosteric Inhibitor Frf-06-057


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 the Allosteric Inhibitor Frf-06-057 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1101 b:39.7 occ:1.00 O C:HOH1201 1.8 40.4 1.0 OD2 C:ASP855 1.8 39.3 1.0 O3A C:ANP1102 2.3 57.1 1.0 O2A C:ANP1102 2.3 51.9 1.0 O3G C:ANP1102 2.6 51.4 1.0 OD1 C:ASN842 2.7 37.1 1.0 PA C:ANP1102 2.9 59.9 1.0 CG C:ASP855 3.0 44.0 1.0 O2B C:ANP1102 3.2 50.5 1.0 PB C:ANP1102 3.2 77.3 1.0 NZ C:LYS745 3.5 33.7 1.0 PG C:ANP1102 3.6 64.0 1.0 O1G C:ANP1102 3.8 61.4 1.0 CG C:ASN842 3.8 38.7 1.0 OD1 C:ASP855 3.9 49.8 1.0 N3B C:ANP1102 3.9 59.9 1.0 CB C:ASP855 3.9 47.1 1.0 O5' C:ANP1102 4.0 66.8 1.0 O1A C:ANP1102 4.1 52.1 1.0 H3' C:ANP1102 4.2 68.9 1.0 O1B C:ANP1102 4.5 70.3 1.0 ND2 C:ASN842 4.5 36.1 1.0 O C:ARG841 4.6 34.7 1.0 CE C:LYS745 4.6 42.4 1.0 HNB1 C:ANP1102 4.6 71.9 1.0 H8 C:ANP1102 4.7 63.6 1.0 H5'1 C:ANP1102 5.0 68.0 1.0 CB C:ASN842 5.0 27.9 1.0

S.P.Chitnis, C.D.Pham, M.Q.Deng, D.E.Heppner. Egfr(T790M/V948R) in Complex with the Allosteric Inhibitor Frf-06-057 To Be Published.