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

Enzymatic activity of 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;

Protein crystallography data

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

Magnesium Binding Sites:

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 4zse

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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 4zse

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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 4zse

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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 4zse

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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

Reference:

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.
Page generated: Mon Dec 14 19:58:23 2020

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