Magnesium in PDB 6p1l: Crystal Structure of Egfr in Complex with EAI045

All present enzymatic activity of Crystal Structure of Egfr in Complex with EAI045:
2.7.10.1;

The structure of Crystal Structure of Egfr in Complex with EAI045, PDB code: 6p1l was solved by D.E.Heppner, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.61 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.600, 103.150, 87.100, 90.00, 101.18, 90.00
R / Rfree (%)	20.1 / 23.7

The structure of Crystal Structure of Egfr in Complex with EAI045 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Magnesium atom in the Crystal Structure of Egfr in Complex with EAI045 (pdb code 6p1l). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Egfr in Complex with EAI045, PDB code: 6p1l:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Egfr in Complex with EAI045


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Egfr in Complex with EAI045 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1101 b:34.7 occ:1.00 O2A A:ANP1102 1.9 37.0 1.0 O1B A:ANP1102 2.0 42.5 1.0 OD2 A:ASP855 2.0 54.4 1.0 O A:HOH1202 2.1 52.0 1.0 OD1 A:ASN842 2.2 38.9 1.0 O3G A:ANP1102 2.6 39.5 1.0 CG A:ASP855 3.1 45.0 1.0 PA A:ANP1102 3.2 76.0 1.0 PB A:ANP1102 3.3 42.7 1.0 CG A:ASN842 3.3 36.0 1.0 O3A A:ANP1102 3.7 41.9 1.0 CB A:ASP855 3.9 39.2 1.0 O5' A:ANP1102 3.9 42.6 1.0 ND2 A:ASN842 4.0 37.0 1.0 PG A:ANP1102 4.0 53.4 1.0 NZ A:LYS745 4.0 47.7 1.0 OD1 A:ASP855 4.0 42.1 1.0 N3B A:ANP1102 4.3 37.9 1.0 O2B A:ANP1102 4.3 48.1 1.0 O1A A:ANP1102 4.4 34.0 1.0 O A:ARG841 4.5 43.2 1.0 CB A:ASN842 4.5 30.1 1.0 CA A:ASN842 4.6 31.5 1.0 O1G A:ANP1102 4.8 55.4 1.0 CG2 A:THR854 4.8 41.1 1.0 C3' A:ANP1102 4.8 42.8 1.0 CE A:LYS745 4.9 47.9 1.0 C8 A:ANP1102 4.9 49.2 1.0 C5' A:ANP1102 5.0 38.1 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Egfr in Complex with EAI045


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Egfr in Complex with EAI045 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1101 b:54.6 occ:1.00 OD2 B:ASP855 1.8 68.2 1.0 OD1 B:ASN842 1.9 50.3 1.0 O1G B:ANP1102 2.1 70.5 1.0 CG B:ASP855 2.6 53.1 1.0 O1B B:ANP1102 2.6 65.7 1.0 O B:HOH1202 2.7 54.8 1.0 CB B:ASP855 2.8 44.1 1.0 CG B:ASN842 2.8 52.4 1.0 O2A B:ANP1102 2.9 69.4 1.0 ND2 B:ASN842 3.3 51.7 1.0 PG B:ANP1102 3.5 72.5 1.0 PB B:ANP1102 3.7 65.1 1.0 OD1 B:ASP855 3.8 65.2 1.0 O3A B:ANP1102 3.8 75.2 1.0 PA B:ANP1102 4.0 78.6 1.0 CB B:ASN842 4.1 44.8 1.0 N3B B:ANP1102 4.1 68.9 1.0 O2G B:ANP1102 4.2 62.0 1.0 CA B:ASP855 4.3 43.3 1.0 CA B:ASN842 4.5 42.6 1.0 O3G B:ANP1102 4.6 51.5 1.0 CG2 B:THR854 4.8 45.9 1.0 OD2 B:ASP837 4.8 52.5 1.0 NZ B:LYS745 4.8 71.0 1.0 O B:ASP855 4.9 51.8 1.0 N B:ASP855 4.9 48.4 1.0 O1A B:ANP1102 4.9 64.4 1.0 CE B:LYS745 4.9 69.5 1.0 O B:HOH1201 5.0 64.4 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Egfr in Complex with EAI045


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Egfr in Complex with EAI045 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1101 b:45.6 occ:1.00 OD2 C:ASP855 1.9 45.4 1.0 O2A C:ANP1102 1.9 47.3 1.0 O1B C:ANP1102 2.1 52.1 1.0 OD1 C:ASN842 2.2 48.4 1.0 O1G C:ANP1102 2.8 53.3 1.0 CG C:ASP855 2.9 46.5 1.0 CG C:ASN842 3.3 44.2 1.0 PA C:ANP1102 3.3 52.5 1.0 PB C:ANP1102 3.3 54.3 1.0 CB C:ASP855 3.4 44.0 1.0 O2G C:ANP1102 3.5 54.7 1.0 PG C:ANP1102 3.6 49.5 1.0 O3A C:ANP1102 3.7 48.8 1.0 ND2 C:ASN842 3.9 48.1 1.0 OD1 C:ASP855 4.0 47.9 1.0 N3B C:ANP1102 4.1 52.8 1.0 O1A C:ANP1102 4.2 46.9 1.0 O5' C:ANP1102 4.4 41.3 1.0 NZ C:LYS745 4.4 60.3 1.0 O2B C:ANP1102 4.5 52.1 1.0 CB C:ASN842 4.5 33.6 1.0 CA C:ASN842 4.8 39.4 1.0 CE C:LYS745 4.8 56.1 1.0 O C:ARG841 4.8 48.3 1.0 CA C:ASP855 4.9 43.5 1.0 CG2 C:THR854 5.0 38.1 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Egfr in Complex with EAI045


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Egfr in Complex with EAI045 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1101 b:42.0 occ:1.00 OD2 D:ASP855 1.8 52.2 1.0 O2A D:ANP1102 2.0 48.2 1.0 OD1 D:ASN842 2.0 40.9 1.0 O1B D:ANP1102 2.1 54.5 1.0 O1G D:ANP1102 2.1 51.2 1.0 O D:HOH1201 2.3 52.2 1.0 CG D:ASP855 3.0 48.6 1.0 CG D:ASN842 3.2 36.9 1.0 PB D:ANP1102 3.2 46.7 1.0 PA D:ANP1102 3.4 44.6 1.0 PG D:ANP1102 3.4 49.3 1.0 CB D:ASP855 3.6 38.4 1.0 O3A D:ANP1102 3.7 45.2 1.0 ND2 D:ASN842 3.8 38.5 1.0 N3B D:ANP1102 3.8 47.7 1.0 OD1 D:ASP855 4.0 39.8 1.0 NZ D:LYS745 4.1 50.0 1.0 O3G D:ANP1102 4.2 44.4 1.0 O1A D:ANP1102 4.3 40.5 1.0 O5' D:ANP1102 4.4 49.6 1.0 CB D:ASN842 4.4 31.7 1.0 O D:ARG841 4.4 46.7 1.0 O2B D:ANP1102 4.5 46.1 1.0 O2G D:ANP1102 4.5 62.2 1.0 CA D:ASN842 4.6 32.7 1.0 C D:ARG841 4.9 35.5 1.0 N D:ASN842 4.9 35.8 1.0 CG D:ARG841 5.0 33.0 1.0

D.J.H.De Clercq, D.E.Heppner, C.To, J.Jang, E.Park, C.H.Yun, M.Mushajiang, B.H.Shin, T.W.Gero, D.A.Scott, P.A.Janne, M.J.Eck, N.S.Gray. Discovery and Optimization of Dibenzodiazepinones As Allosteric Mutant-Selective Egfr Inhibitors. Acs Med.Chem.Lett. V. 10 1549 2019.
ISSN: ISSN 1948-5875
PubMed: 31749909
DOI: 10.1021/ACSMEDCHEMLETT.9B00381