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Magnesium in PDB 7rt1: Crystal Structure of Kras G12D with Compound 15 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S)-1-Methylpyrrolidin- 2-Yl]Methoxy}Pyrido[4,3-D]Pyrimidin-7-Yl)Naphthalen-2-Ol) BoundEnzymatic activity of Crystal Structure of Kras G12D with Compound 15 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S)-1-Methylpyrrolidin- 2-Yl]Methoxy}Pyrido[4,3-D]Pyrimidin-7-Yl)Naphthalen-2-Ol) Bound
All present enzymatic activity of Crystal Structure of Kras G12D with Compound 15 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S)-1-Methylpyrrolidin- 2-Yl]Methoxy}Pyrido[4,3-D]Pyrimidin-7-Yl)Naphthalen-2-Ol) Bound:
3.6.5.2; Protein crystallography data
The structure of Crystal Structure of Kras G12D with Compound 15 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S)-1-Methylpyrrolidin- 2-Yl]Methoxy}Pyrido[4,3-D]Pyrimidin-7-Yl)Naphthalen-2-Ol) Bound, PDB code: 7rt1
was solved by
R.G.Gunn,
N.C.Thomas,
W.Xiaolun,
J.D.Lawson,
M.A.Marx,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Other elements in 7rt1:
The structure of Crystal Structure of Kras G12D with Compound 15 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S)-1-Methylpyrrolidin- 2-Yl]Methoxy}Pyrido[4,3-D]Pyrimidin-7-Yl)Naphthalen-2-Ol) Bound also contains other interesting chemical elements:
Magnesium Binding Sites:
The binding sites of Magnesium atom in the Crystal Structure of Kras G12D with Compound 15 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S)-1-Methylpyrrolidin- 2-Yl]Methoxy}Pyrido[4,3-D]Pyrimidin-7-Yl)Naphthalen-2-Ol) Bound
(pdb code 7rt1). 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 Crystal Structure of Kras G12D with Compound 15 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S)-1-Methylpyrrolidin- 2-Yl]Methoxy}Pyrido[4,3-D]Pyrimidin-7-Yl)Naphthalen-2-Ol) Bound, PDB code: 7rt1: Magnesium binding site 1 out of 1 in 7rt1Go back to Magnesium Binding Sites List in 7rt1
Magnesium binding site 1 out
of 1 in the Crystal Structure of Kras G12D with Compound 15 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S)-1-Methylpyrrolidin- 2-Yl]Methoxy}Pyrido[4,3-D]Pyrimidin-7-Yl)Naphthalen-2-Ol) Bound
Mono view Stereo pair view
Reference:
X.Wang,
S.Allen,
J.F.Blake,
V.Bowcut,
D.M.Briere,
A.Calinisan,
J.R.Dahlke,
J.B.Fell,
J.P.Fischer,
R.J.Gunn,
J.Hallin,
J.Laguer,
J.D.Lawson,
J.Medwid,
B.Newhouse,
P.Nguyen,
J.M.O'leary,
P.Olson,
S.Pajk,
L.Rahbaek,
M.Rodriguez,
C.R.Smith,
T.P.Tang,
N.C.Thomas,
D.Vanderpool,
G.P.Vigers,
J.G.Christensen,
M.A.Marx.
Identification of MRTX1133, A Noncovalent, Potent, and Selective Kras G12D Inhibitor. J.Med.Chem. 2021.
Page generated: Fri Dec 24 09:28:58 2021
ISSN: ISSN 0022-2623 PubMed: 34889605 DOI: 10.1021/ACS.JMEDCHEM.1C01688 |
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