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Magnesium in PDB 7jxq: Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063

Enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063

All present enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063:
2.7.10.1;

Protein crystallography data

The structure of Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063, PDB code: 7jxq 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) 66.69 / 1.83
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.318, 74.598, 150.569, 90, 98.69, 90
R / Rfree (%) 18.4 / 21.8

Other elements in 7jxq:

The structure of Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063 also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063 (pdb code 7jxq). 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 Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063, PDB code: 7jxq:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 7jxq

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Magnesium binding site 1 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg1101

b:27.8
occ:1.00
 O2G D:ANP1102 1.9 30.0 1.0
OD2 D:ASP855 2.0 25.9 1.0
O2A D:ANP1102 2.1 27.8 1.0
OD1 D:ASN842 2.1 26.8 1.0
O1B D:ANP1102 2.1 31.0 1.0
O D:HOH1269 2.2 28.5 1.0
PB D:ANP1102 3.1 32.2 1.0
CG D:ASN842 3.2 26.1 1.0
CG D:ASP855 3.2 27.8 1.0
PA D:ANP1102 3.3 26.4 1.0
PG D:ANP1102 3.3 32.1 1.0
O3A D:ANP1102 3.5 29.3 1.0
ND2 D:ASN842 3.7 26.6 1.0
N3B D:ANP1102 3.7 32.2 1.0
CB D:ASP855 3.9 27.1 1.0
O5' D:ANP1102 3.9 27.9 1.0
NZ D:LYS745 4.0 32.9 1.0
O D:HOH1287 4.1 38.5 1.0
O3G D:ANP1102 4.2 29.3 1.0
OD1 D:ASP855 4.2 29.5 1.0
O D:HOH1276 4.3 33.3 1.0
O1G D:ANP1102 4.3 33.0 1.0
O2B D:ANP1102 4.4 31.9 1.0
O D:ARG841 4.5 28.9 1.0
CB D:ASN842 4.5 25.9 1.0
O1A D:ANP1102 4.6 25.4 1.0
O D:HOH1219 4.7 44.6 1.0
CA D:ASN842 4.7 25.5 1.0
CG2 D:THR854 4.7 24.8 1.0

Magnesium binding site 2 out of 4 in 7jxq

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Magnesium binding site 2 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1101

b:30.9
occ:1.00
 O2G A:ANP1103 1.9 35.8 1.0
OD2 A:ASP855 2.0 34.1 1.0
O A:HOH1271 2.0 28.8 1.0
O2A A:ANP1103 2.1 33.4 1.0
O1B A:ANP1103 2.1 39.2 1.0
OD1 A:ASN842 2.1 33.9 1.0
PB A:ANP1103 3.1 36.0 1.0
CG A:ASP855 3.2 37.2 1.0
CG A:ASN842 3.2 30.9 1.0
PA A:ANP1103 3.3 32.6 1.0
PG A:ANP1103 3.3 37.2 1.0
O3A A:ANP1103 3.6 32.2 1.0
ND2 A:ASN842 3.7 31.2 1.0
N3B A:ANP1103 3.7 31.2 1.0
CB A:ASP855 3.8 30.8 1.0
O5' A:ANP1103 4.0 28.1 1.0
OD1 A:ASP855 4.2 35.4 1.0
NZ A:LYS745 4.2 38.9 1.0
O A:HOH1302 4.2 37.8 1.0
O3G A:ANP1103 4.3 38.4 1.0
O A:HOH1275 4.3 31.3 1.0
O1G A:ANP1103 4.3 40.0 1.0
O A:ARG841 4.4 31.1 1.0
CB A:ASN842 4.5 30.9 1.0
O2B A:ANP1103 4.5 39.2 1.0
O1A A:ANP1103 4.5 32.8 1.0
CA A:ASN842 4.7 28.9 1.0
CG2 A:THR854 4.7 28.4 1.0
C A:ARG841 5.0 31.2 1.0

Magnesium binding site 3 out of 4 in 7jxq

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Magnesium binding site 3 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg1101

b:30.4
occ:1.00
 O2G B:ANP1102 2.0 38.0 1.0
O2A B:ANP1102 2.0 32.0 1.0
OD2 B:ASP855 2.1 32.4 1.0
OD1 B:ASN842 2.1 30.4 1.0
O B:HOH1265 2.1 31.7 1.0
O1B B:ANP1102 2.1 30.9 1.0
PB B:ANP1102 3.1 33.1 1.0
CG B:ASN842 3.2 32.8 1.0
PA B:ANP1102 3.2 33.5 1.0
CG B:ASP855 3.3 38.3 1.0
PG B:ANP1102 3.4 33.1 1.0
O3A B:ANP1102 3.5 32.3 1.0
ND2 B:ASN842 3.6 29.9 1.0
N3B B:ANP1102 3.7 31.8 1.0
CB B:ASP855 3.9 32.5 1.0
O5' B:ANP1102 3.9 31.7 1.0
NZ B:LYS745 4.0 32.9 1.0
O B:HOH1280 4.2 39.6 1.0
OD1 B:ASP855 4.3 33.8 1.0
O3G B:ANP1102 4.3 27.7 1.0
O B:HOH1222 4.3 39.7 1.0
O1G B:ANP1102 4.4 38.0 1.0
O B:HOH1276 4.4 31.2 1.0
O2B B:ANP1102 4.4 33.4 1.0
O1A B:ANP1102 4.5 31.8 1.0
O B:ARG841 4.5 33.5 1.0
CB B:ASN842 4.5 28.6 1.0
CA B:ASN842 4.7 29.7 1.0
CG2 B:THR854 4.8 26.5 1.0
O B:HOH1281 4.9 48.5 1.0

Magnesium binding site 4 out of 4 in 7jxq

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Magnesium binding site 4 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg1101

b:28.6
occ:1.00
 O2G C:ANP1103 2.0 34.9 1.0
O2A C:ANP1103 2.0 31.5 1.0
OD2 C:ASP855 2.0 36.5 1.0
O1B C:ANP1103 2.1 33.0 1.0
O C:HOH1253 2.1 30.6 1.0
OD1 C:ASN842 2.2 32.4 1.0
PB C:ANP1103 3.1 33.9 1.0
PA C:ANP1103 3.2 30.9 1.0
CG C:ASP855 3.2 32.6 1.0
CG C:ASN842 3.2 36.2 1.0
PG C:ANP1103 3.3 33.9 1.0
O3A C:ANP1103 3.4 31.9 1.0
N3B C:ANP1103 3.6 32.1 1.0
ND2 C:ASN842 3.7 29.8 1.0
CB C:ASP855 3.9 30.3 1.0
O5' C:ANP1103 3.9 28.8 1.0
NZ C:LYS745 4.0 36.0 1.0
O C:HOH1274 4.1 38.7 1.0
OD1 C:ASP855 4.2 34.1 1.0
O C:HOH1294 4.2 32.5 1.0
O3G C:ANP1103 4.3 33.5 1.0
O1G C:ANP1103 4.3 34.6 1.0
O2B C:ANP1103 4.4 31.7 1.0
O C:ARG841 4.4 30.6 1.0
O1A C:ANP1103 4.4 32.1 1.0
CB C:ASN842 4.5 33.5 1.0
O C:HOH1308 4.7 50.3 1.0
CA C:ASN842 4.7 26.3 1.0
CG2 C:THR854 4.8 27.9 1.0
O C:HOH1202 4.9 41.7 1.0
C C:ARG841 5.0 36.3 1.0

Reference:

T.S.Beyett, C.To, D.E.Heppner, J.Jang, B.H.Shin, G.Gomez, P.A.Janne, N.S.Gray, M.J.Eck. Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09-063 To Be Published.
Page generated: Wed Oct 2 22:01:29 2024

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