Magnesium in PDB 6tfw: Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D

All present enzymatic activity of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D:
2.7.10.1;

The structure of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D, PDB code: 6tfw was solved by J.Niggenaber, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.30 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.100, 81.200, 90.300, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 24.5

The structure of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Magnesium atom in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D (pdb code 6tfw). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D, PDB code: 6tfw:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D


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 T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1104 b:87.4 occ:1.00 O A:HOH1213 2.1 87.4 1.0 CL A:CL1105 2.3 90.2 1.0 OD2 A:ASP855 2.3 61.9 1.0 O A:HOH1221 2.6 61.0 1.0 OD1 A:ASN842 2.8 52.0 1.0 CG A:ASP855 3.5 57.3 1.0 CG A:ASN842 4.0 46.2 1.0 OD1 A:ASP855 4.3 60.0 1.0 O A:HOH1219 4.4 62.5 1.0 CB A:ASP855 4.4 50.6 1.0 O A:ARG841 4.6 45.2 1.0 NZ A:LYS745 4.6 61.7 1.0 ND2 A:ASN842 4.6 43.0 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D


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 T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18D within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1106 b:83.3 occ:1.00 OD2 B:ASP855 2.0 73.9 1.0 O B:HOH1201 2.3 69.8 1.0 OD1 B:ASN842 2.5 52.6 1.0 CG B:ASP855 3.3 67.2 1.0 O3 B:SO41103 3.4 99.4 1.0 CG B:ASN842 3.6 49.8 1.0 O2 B:SO41103 4.1 94.4 1.0 CB B:ASP855 4.1 61.9 1.0 S B:SO41103 4.1 96.8 1.0 OD1 B:ASP855 4.1 68.8 1.0 O1 B:SO41103 4.3 97.0 1.0 ND2 B:ASN842 4.3 52.1 1.0 O B:ARG841 4.4 49.2 1.0 CL B:CL1104 4.6 97.5 1.0 CB B:ASN842 4.8 42.9 1.0 CA B:ASN842 4.9 42.5 1.0 OBO B:N7W1105 4.9 73.6 1.0 CBF B:N7W1105 4.9 71.1 1.0 C B:ARG841 5.0 45.0 1.0 CG B:ARG841 5.0 40.3 1.0

J.Lategahn, J.Hardick, T.Grabe, J.Niggenaber, K.Jeyakumar, M.Keul, H.L.Tumbrink, C.Becker, L.Hodson, T.Kirschner, P.Klovekorn, J.Ketzer, M.Baumann, S.Terheyden, A.Unger, J.Weisner, M.P.Muller, W.A.L.Van Otterlo, S.Bauer, D.Rauh. Targeting HER2-Insyvma with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem. V. 63 11725 2020.
ISSN: ISSN 0022-2623
PubMed: 32931277
DOI: 10.1021/ACS.JMEDCHEM.0C00870