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Magnesium in PDB 8gb4: Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor

Enzymatic activity of Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor

All present enzymatic activity of Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor:
2.7.10.1;

Protein crystallography data

The structure of Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor, PDB code: 8gb4 was solved by T.S.Beyett, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 104.11 / 2.59
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 169.45, 73.45, 118.419, 90, 118.45, 90
R / Rfree (%) 22.9 / 25.4

Other elements in 8gb4:

The structure of Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor (pdb code 8gb4). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor, PDB code: 8gb4:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 8gb4

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Magnesium binding site 1 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1101

b:48.6
occ:1.00
 OD2 A:ASP855 2.0 53.1 1.0
O1B A:ANP1102 2.0 50.5 1.0
OD1 A:ASN842 2.0 48.6 1.0
O2A A:ANP1102 2.5 44.2 1.0
O2G A:ANP1102 2.9 46.2 1.0
CG A:ASP855 3.1 47.9 1.0
CG A:ASN842 3.2 46.2 1.0
PB A:ANP1102 3.4 33.9 1.0
PA A:ANP1102 3.6 41.0 1.0
O3A A:ANP1102 3.9 50.6 1.0
CB A:ASP855 3.9 47.5 1.0
O5' A:ANP1102 3.9 49.0 1.0
O A:ARG841 4.0 52.4 1.0
OD1 A:ASP855 4.0 46.4 1.0
PG A:ANP1102 4.0 53.7 1.0
ND2 A:ASN842 4.1 46.1 1.0
CA A:ASN842 4.2 49.0 1.0
N3B A:ANP1102 4.2 48.4 1.0
CB A:ASN842 4.2 45.4 1.0
CG2 A:THR854 4.4 42.8 1.0
O2B A:ANP1102 4.6 46.7 1.0
C A:ARG841 4.6 47.0 1.0
O A:HOH1215 4.6 42.6 1.0
O3G A:ANP1102 4.6 43.1 1.0
N A:ASN842 4.7 45.9 1.0
C2' A:ANP1102 4.7 49.4 1.0
C8 A:ANP1102 4.9 45.1 1.0
NZ A:LYS745 5.0 57.5 1.0

Magnesium binding site 2 out of 4 in 8gb4

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Magnesium binding site 2 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg1101

b:44.1
occ:1.00
 OD1 B:ASN842 1.9 35.3 1.0
OD2 B:ASP855 1.9 44.3 1.0
O B:HOH1214 2.0 37.6 1.0
O2A B:ANP1102 2.1 45.9 1.0
O1B B:ANP1102 2.4 39.8 1.0
O2G B:ANP1102 2.4 40.0 1.0
CG B:ASP855 3.0 42.1 1.0
CG B:ASN842 3.0 37.5 1.0
PA B:ANP1102 3.4 35.9 1.0
PB B:ANP1102 3.6 40.1 1.0
PG B:ANP1102 3.7 41.1 1.0
CB B:ASP855 3.7 41.2 1.0
O3A B:ANP1102 3.8 45.8 1.0
ND2 B:ASN842 3.8 37.7 1.0
O B:HOH1209 3.8 40.8 1.0
OD1 B:ASP855 4.0 43.5 1.0
CB B:ASN842 4.1 33.5 1.0
O B:ARG841 4.1 35.6 1.0
N3B B:ANP1102 4.1 39.4 1.0
CA B:ASN842 4.1 31.4 1.0
O3G B:ANP1102 4.3 43.5 1.0
O5' B:ANP1102 4.4 44.2 1.0
O1A B:ANP1102 4.4 39.3 1.0
CG2 B:THR854 4.4 34.2 1.0
O B:HOH1207 4.6 36.2 1.0
C B:ARG841 4.6 34.6 1.0
N B:ASN842 4.7 33.5 1.0
O1G B:ANP1102 4.8 41.5 1.0
O2B B:ANP1102 4.9 44.8 1.0

Magnesium binding site 3 out of 4 in 8gb4

Go back to Magnesium Binding Sites List in 8gb4
Magnesium binding site 3 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg1101

b:51.4
occ:1.00
 OD1 C:ASN842 1.9 48.2 1.0
OD2 C:ASP855 1.9 50.9 1.0
O C:HOH1215 2.0 51.3 1.0
O1B C:ANP1102 2.1 59.4 1.0
O2A C:ANP1102 2.4 58.7 1.0
O2G C:ANP1102 2.6 55.4 1.0
CG C:ASP855 3.1 45.8 1.0
CG C:ASN842 3.1 47.1 1.0
PB C:ANP1102 3.4 60.8 1.0
PA C:ANP1102 3.6 52.3 1.0
PG C:ANP1102 3.7 70.8 1.0
CB C:ASP855 3.8 47.1 1.0
O3A C:ANP1102 3.8 60.9 1.0
O C:ARG841 3.9 43.5 1.0
ND2 C:ASN842 4.0 46.4 1.0
O3G C:ANP1102 4.0 61.8 1.0
N3B C:ANP1102 4.0 64.6 1.0
O C:HOH1216 4.0 44.3 1.0
OD1 C:ASP855 4.0 47.1 1.0
CA C:ASN842 4.1 38.6 1.0
O5' C:ANP1102 4.1 53.8 1.0
CB C:ASN842 4.1 39.6 1.0
CG2 C:THR854 4.4 38.0 1.0
C C:ARG841 4.5 44.0 1.0
N C:ASN842 4.6 41.9 1.0
O2B C:ANP1102 4.7 62.6 1.0
O1A C:ANP1102 4.9 57.3 1.0
NZ C:LYS745 4.9 66.0 1.0
C8 C:ANP1102 5.0 49.4 1.0
O1G C:ANP1102 5.0 69.8 1.0

Magnesium binding site 4 out of 4 in 8gb4

Go back to Magnesium Binding Sites List in 8gb4
Magnesium binding site 4 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg1101

b:42.5
occ:1.00
 OD1 D:ASN842 1.9 42.7 1.0
OD2 D:ASP855 2.0 45.9 1.0
O D:HOH1218 2.1 38.0 1.0
O2A D:ANP1102 2.1 45.0 1.0
O1B D:ANP1102 2.3 44.6 1.0
O2G D:ANP1102 2.5 41.3 1.0
CG D:ASN842 3.1 38.5 1.0
CG D:ASP855 3.2 37.4 1.0
PA D:ANP1102 3.4 41.5 1.0
PB D:ANP1102 3.5 45.8 1.0
O3A D:ANP1102 3.7 52.8 1.0
PG D:ANP1102 3.7 45.7 1.0
O D:ARG841 3.9 39.0 1.0
CB D:ASP855 3.9 39.7 1.0
ND2 D:ASN842 4.0 39.3 1.0
N3B D:ANP1102 4.0 46.9 1.0
OD1 D:ASP855 4.1 41.0 1.0
CA D:ASN842 4.1 31.1 1.0
CB D:ASN842 4.1 31.9 1.0
O5' D:ANP1102 4.1 46.1 1.0
O3G D:ANP1102 4.3 44.9 1.0
C D:ARG841 4.5 35.8 1.0
CG2 D:THR854 4.5 30.0 1.0
O1A D:ANP1102 4.6 45.8 1.0
N D:ASN842 4.6 33.6 1.0
O2B D:ANP1102 4.8 57.0 1.0
O1G D:ANP1102 4.9 47.1 1.0

Reference:

T.S.Beyett, M.J.Eck. Egfr(T790M/V948R) Kinase in Complex with Benzimidazole Allosteric Inhibitor To Be Published.
Page generated: Fri Oct 4 03:06:37 2024

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