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Atomistry » Magnesium » PDB 8uee-8un4 » 8un4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Magnesium » PDB 8uee-8un4 » 8un4 » |
Magnesium in PDB 8un4: Kras-G13D-Gdp in Complex with CPD36 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(4-((Dimethylamino)Methyl)-5-Methylpyridin- 2-Yl)Prop-2-En-1-One)Enzymatic activity of Kras-G13D-Gdp in Complex with CPD36 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(4-((Dimethylamino)Methyl)-5-Methylpyridin- 2-Yl)Prop-2-En-1-One)
All present enzymatic activity of Kras-G13D-Gdp in Complex with CPD36 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(4-((Dimethylamino)Methyl)-5-Methylpyridin- 2-Yl)Prop-2-En-1-One):
3.6.5.2; Protein crystallography data
The structure of Kras-G13D-Gdp in Complex with CPD36 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(4-((Dimethylamino)Methyl)-5-Methylpyridin- 2-Yl)Prop-2-En-1-One), PDB code: 8un4
was solved by
M.H.Ultsch,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Other elements in 8un4:
The structure of Kras-G13D-Gdp in Complex with CPD36 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(4-((Dimethylamino)Methyl)-5-Methylpyridin- 2-Yl)Prop-2-En-1-One) also contains other interesting chemical elements:
Magnesium Binding Sites:
The binding sites of Magnesium atom in the Kras-G13D-Gdp in Complex with CPD36 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(4-((Dimethylamino)Methyl)-5-Methylpyridin- 2-Yl)Prop-2-En-1-One)
(pdb code 8un4). This binding sites where shown within
5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Kras-G13D-Gdp in Complex with CPD36 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(4-((Dimethylamino)Methyl)-5-Methylpyridin- 2-Yl)Prop-2-En-1-One), PDB code: 8un4: Magnesium binding site 1 out of 1 in 8un4Go back to![]() ![]()
Magnesium binding site 1 out
of 1 in the Kras-G13D-Gdp in Complex with CPD36 ((E)-1-((3S)-4-(7-(6-Amino-4- Methyl-3-(Trifluoromethyl)Pyridin-2-Yl)-6-Chloro-8-Fluoro-2-(((S)-2- Methylenetetrahydro-1H-Pyrrolizin-7A(5H)-Yl)Methoxy)Quinazolin-4-Yl)- 3-Methylpiperazin-1-Yl)-3-(4-((Dimethylamino)Methyl)-5-Methylpyridin- 2-Yl)Prop-2-En-1-One)
![]() Mono view ![]() Stereo pair view
Reference:
M.H.Ultsch,
C.Nilewski.
Structure-Based Design and Evaluation of Reversible Kras G13D Inhibitors To Be Published.
Page generated: Fri Aug 15 17:01:03 2025
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