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Magnesium in PDB 7rt3: Crystal Structure of Kras G12D with Compound 24 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S,4S,7AR)-2- Fluorotetrahydro-1H-Pyrrolizin-7A(5H)-Yl]Methoxy}Pyrido[4,3- D]Pyrimidin-7-Yl)Naphthalen-2-Ol) BoundEnzymatic activity of Crystal Structure of Kras G12D with Compound 24 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S,4S,7AR)-2- Fluorotetrahydro-1H-Pyrrolizin-7A(5H)-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 24 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S,4S,7AR)-2- Fluorotetrahydro-1H-Pyrrolizin-7A(5H)-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 24 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S,4S,7AR)-2- Fluorotetrahydro-1H-Pyrrolizin-7A(5H)-Yl]Methoxy}Pyrido[4,3- D]Pyrimidin-7-Yl)Naphthalen-2-Ol) Bound, PDB code: 7rt3
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 7rt3:
The structure of Crystal Structure of Kras G12D with Compound 24 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S,4S,7AR)-2- Fluorotetrahydro-1H-Pyrrolizin-7A(5H)-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 24 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S,4S,7AR)-2- Fluorotetrahydro-1H-Pyrrolizin-7A(5H)-Yl]Methoxy}Pyrido[4,3- D]Pyrimidin-7-Yl)Naphthalen-2-Ol) Bound
(pdb code 7rt3). 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 24 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S,4S,7AR)-2- Fluorotetrahydro-1H-Pyrrolizin-7A(5H)-Yl]Methoxy}Pyrido[4,3- D]Pyrimidin-7-Yl)Naphthalen-2-Ol) Bound, PDB code: 7rt3: Magnesium binding site 1 out of 1 in 7rt3Go back to Magnesium Binding Sites List in 7rt3
Magnesium binding site 1 out
of 1 in the Crystal Structure of Kras G12D with Compound 24 (4-(4-[(1R,5S)-3,8- Diazabicyclo[3.2.1]Octan-3-Yl]-8-Fluoro-2-{[(2S,4S,7AR)-2- Fluorotetrahydro-1H-Pyrrolizin-7A(5H)-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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