Sodium in PDB 6tg1: Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21B

All present enzymatic activity of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21B:
2.7.10.1;

The structure of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21B, PDB code: 6tg1 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)	48.26 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	78.000, 82.800, 91.600, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 19.8

The binding sites of Sodium atom in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21B (pdb code 6tg1). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21B, PDB code: 6tg1:

Sodium binding site 1 out of 1 in the Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21B


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Egfr T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21B within 5.0Å range: probe atom residue distance (Å) B Occ B:Na1102 b:46.9 occ:1.00 O A:HOH1299 2.4 50.0 1.0 OH B:TYR827 2.7 27.8 1.0 O A:HOH1310 3.4 45.2 1.0 CE1 B:TYR827 3.5 26.5 1.0 CZ B:TYR827 3.5 24.6 1.0 CB B:ASP770 3.9 23.9 1.0 O B:ASP770 4.1 25.1 1.0 NZ A:LYS823 4.3 40.1 1.0 NH1 B:ARG831 4.3 37.2 1.0 CD B:ARG831 4.4 45.8 1.0 N B:ASP770 4.4 22.2 1.0 O B:HOH1230 4.5 42.0 1.0 O B:HOH1294 4.6 47.7 1.0 CA B:ASP770 4.6 24.3 1.0 O B:SER768 4.7 30.3 1.0 C B:ASP770 4.7 21.7 1.0 CE2 B:TYR827 4.9 26.4 1.0 CD1 B:TYR827 4.9 28.2 1.0 CZ B:ARG831 5.0 48.2 1.0 CG B:ASP770 5.0 32.7 1.0 NE B:ARG831 5.0 48.0 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