Magnesium in PDB 4zse: Crystal Structure of Egfr 696-1022 T790M/V948R, Crystal Form II

All present enzymatic activity of Crystal Structure of Egfr 696-1022 T790M/V948R, Crystal Form II:
2.7.10.1;

The structure of Crystal Structure of Egfr 696-1022 T790M/V948R, Crystal Form II, PDB code: 4zse was solved by X.E.Yan, C.H.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.86 / 1.97
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.820, 102.317, 86.752, 90.00, 101.24, 90.00
R / Rfree (%)	19 / 21.3

The binding sites of Magnesium atom in the Crystal Structure of Egfr 696-1022 T790M/V948R, Crystal Form II (pdb code 4zse). 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 696-1022 T790M/V948R, Crystal Form II, PDB code: 4zse:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Egfr 696-1022 T790M/V948R, Crystal Form II


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 696-1022 T790M/V948R, Crystal Form II within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1102 b:24.1 occ:1.00 O2B A:ANP1101 1.9 26.9 1.0 OD2 A:ASP855 2.0 29.5 1.0 O1A A:ANP1101 2.0 22.0 1.0 O A:HOH1282 2.1 23.8 1.0 OD1 A:ASN842 2.1 22.0 1.0 O2G A:ANP1101 2.2 35.2 1.0 PB A:ANP1101 3.1 23.9 1.0 PA A:ANP1101 3.1 25.0 1.0 CG A:ASN842 3.2 20.5 1.0 CG A:ASP855 3.2 29.7 1.0 O A:HOH1218 3.4 44.3 1.0 O3A A:ANP1101 3.4 25.8 1.0 PG A:ANP1101 3.5 31.5 1.0 O5' A:ANP1101 3.6 23.9 1.0 ND2 A:ASN842 3.6 15.6 1.0 N3B A:ANP1101 3.8 21.0 1.0 CB A:ASP855 4.0 23.7 1.0 OD1 A:ASP855 4.1 38.4 1.0 NZ A:LYS745 4.1 28.3 1.0 O A:HOH1238 4.3 30.1 1.0 O1B A:ANP1101 4.3 28.4 1.0 O3G A:ANP1101 4.4 29.3 1.0 O2A A:ANP1101 4.4 27.7 1.0 CB A:ASN842 4.5 16.5 1.0 O1G A:ANP1101 4.5 22.5 1.0 O A:HOH1275 4.5 25.2 1.0 O A:ARG841 4.6 18.1 1.0 O A:HOH1287 4.7 34.6 1.0 CA A:ASN842 4.7 16.8 1.0 CG2 A:THR854 4.7 18.7 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Egfr 696-1022 T790M/V948R, Crystal Form II


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 696-1022 T790M/V948R, Crystal Form II within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg2002 b:25.5 occ:1.00 OD2 B:ASP855 1.8 25.3 1.0 O2A B:ANP2001 2.0 29.6 1.0 O B:HOH2132 2.0 29.0 1.0 O1B B:ANP2001 2.0 27.0 1.0 OD1 B:ASN842 2.1 24.8 1.0 O1G B:ANP2001 2.2 32.0 1.0 CG B:ASP855 3.0 23.8 1.0 PA B:ANP2001 3.2 30.1 1.0 PB B:ANP2001 3.2 30.3 1.0 CG B:ASN842 3.3 26.3 1.0 PG B:ANP2001 3.5 29.5 1.0 O3A B:ANP2001 3.5 32.8 1.0 O5' B:ANP2001 3.7 29.5 1.0 ND2 B:ASN842 3.8 20.9 1.0 N3B B:ANP2001 3.8 30.5 1.0 OD1 B:ASP855 3.9 29.5 1.0 CB B:ASP855 3.9 19.1 1.0 O B:HOH2219 4.0 30.1 1.0 O B:HOH2193 4.1 33.9 1.0 NZ B:LYS745 4.3 28.4 1.0 O B:ARG841 4.4 18.6 1.0 O B:HOH2224 4.4 29.9 1.0 O2B B:ANP2001 4.4 36.3 1.0 O1A B:ANP2001 4.4 33.8 1.0 O2G B:ANP2001 4.5 30.2 1.0 CB B:ASN842 4.5 18.4 1.0 O3G B:ANP2001 4.5 25.7 1.0 CG2 B:THR854 4.6 13.7 1.0 CA B:ASN842 4.6 16.4 1.0 O B:HOH2266 4.9 32.0 1.0 C B:ARG841 4.9 16.8 1.0 CE B:LYS745 5.0 36.3 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Egfr 696-1022 T790M/V948R, Crystal Form II


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 696-1022 T790M/V948R, Crystal Form II within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg3002 b:35.7 occ:1.00 OD2 C:ASP855 1.8 29.0 1.0 O2B C:ANP3001 1.9 29.1 1.0 O1A C:ANP3001 1.9 26.2 1.0 O2G C:ANP3001 2.0 34.8 1.0 OD1 C:ASN842 2.3 27.4 1.0 O C:HOH3180 2.4 36.3 1.0 CG C:ASP855 3.0 28.7 1.0 PB C:ANP3001 3.0 30.5 1.0 PA C:ANP3001 3.1 30.9 1.0 PG C:ANP3001 3.3 38.4 1.0 O3A C:ANP3001 3.4 28.2 1.0 CG C:ASN842 3.4 21.3 1.0 N3B C:ANP3001 3.6 29.3 1.0 O5' C:ANP3001 3.7 30.2 1.0 OD1 C:ASP855 3.8 38.3 1.0 CB C:ASP855 4.0 22.7 1.0 ND2 C:ASN842 4.1 22.9 1.0 NZ C:LYS745 4.1 28.4 1.0 O3G C:ANP3001 4.2 30.1 1.0 O C:ARG841 4.3 23.9 1.0 O1B C:ANP3001 4.3 34.8 1.0 O2A C:ANP3001 4.4 27.5 1.0 O1G C:ANP3001 4.4 27.8 1.0 O C:HOH3193 4.5 26.5 1.0 CB C:ASN842 4.5 17.2 1.0 CA C:ASN842 4.6 16.5 1.0 CG2 C:THR854 4.7 18.5 1.0 O C:HOH3176 4.8 40.7 1.0 C C:ARG841 4.8 17.9 1.0 N C:ASN842 5.0 19.0 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Egfr 696-1022 T790M/V948R, Crystal Form II


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 696-1022 T790M/V948R, Crystal Form II within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg4002 b:27.8 occ:1.00 O2A D:ANP4001 1.9 29.5 1.0 O1B D:ANP4001 1.9 31.6 1.0 OD2 D:ASP855 1.9 27.6 1.0 OD1 D:ASN842 2.3 26.5 1.0 O D:HOH4132 2.5 28.4 1.0 O1G D:ANP4001 3.0 34.1 1.0 CG D:ASP855 3.0 33.6 1.0 PA D:ANP4001 3.1 32.7 1.0 PB D:ANP4001 3.2 28.2 1.0 CG D:ASN842 3.3 23.2 1.0 O3A D:ANP4001 3.5 27.5 1.0 ND2 D:ASN842 3.7 23.2 1.0 CB D:ASP855 3.7 22.9 1.0 NZ D:LYS745 3.7 38.7 1.0 O5' D:ANP4001 3.8 31.3 1.0 PG D:ANP4001 3.9 34.8 1.0 OD1 D:ASP855 4.0 38.5 1.0 N3B D:ANP4001 4.1 28.9 1.0 O D:HOH4171 4.2 38.3 1.0 O2B D:ANP4001 4.3 26.3 1.0 O1A D:ANP4001 4.3 31.9 1.0 O3G D:ANP4001 4.4 19.6 1.0 O D:HOH4157 4.5 31.7 1.0 O D:ARG841 4.6 19.6 1.0 CB D:ASN842 4.6 20.6 1.0 O D:HOH4191 4.8 37.0 1.0 CA D:ASN842 4.9 18.4 1.0 CG2 D:THR854 5.0 20.3 1.0

H.Wu, A.Wang, W.Zhang, B.Wang, B.Wang, X.E.Yan, C.Chen, C.Hu, Z.Ye, Z.Zhao, L.Wang, X.Li, K.Yu, J.Liu, J.Wu, J.Wang, C.Wang, E.L.Weisberg, J.Liu, N.S.Gray, L.Chen, C.H.Yun, Q.Liu. Ibrutinib Selectively and Irreversibly Targets Egfr-Mutant Non-Small Cell Lung Cancer Cells To Be Published.