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Chlorine in PDB 7rt4: Kras G12D in Complex with Compound 5B (7-(8-Chloronaphthalen-1-Yl)-8- Fluoro-2-{[(2S)-1-Methylpyrrolidin-2-Yl]Methoxy}-4-(Piperazin-1-Yl) Pyrido[4,3-D]Pyrimidine)Enzymatic activity of Kras G12D in Complex with Compound 5B (7-(8-Chloronaphthalen-1-Yl)-8- Fluoro-2-{[(2S)-1-Methylpyrrolidin-2-Yl]Methoxy}-4-(Piperazin-1-Yl) Pyrido[4,3-D]Pyrimidine)
All present enzymatic activity of Kras G12D in Complex with Compound 5B (7-(8-Chloronaphthalen-1-Yl)-8- Fluoro-2-{[(2S)-1-Methylpyrrolidin-2-Yl]Methoxy}-4-(Piperazin-1-Yl) Pyrido[4,3-D]Pyrimidine):
3.6.5.2; Protein crystallography data
The structure of Kras G12D in Complex with Compound 5B (7-(8-Chloronaphthalen-1-Yl)-8- Fluoro-2-{[(2S)-1-Methylpyrrolidin-2-Yl]Methoxy}-4-(Piperazin-1-Yl) Pyrido[4,3-D]Pyrimidine), PDB code: 7rt4
was solved by
R.J.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 7rt4:
The structure of Kras G12D in Complex with Compound 5B (7-(8-Chloronaphthalen-1-Yl)-8- Fluoro-2-{[(2S)-1-Methylpyrrolidin-2-Yl]Methoxy}-4-(Piperazin-1-Yl) Pyrido[4,3-D]Pyrimidine) also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Kras G12D in Complex with Compound 5B (7-(8-Chloronaphthalen-1-Yl)-8- Fluoro-2-{[(2S)-1-Methylpyrrolidin-2-Yl]Methoxy}-4-(Piperazin-1-Yl) Pyrido[4,3-D]Pyrimidine)
(pdb code 7rt4). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Kras G12D in Complex with Compound 5B (7-(8-Chloronaphthalen-1-Yl)-8- Fluoro-2-{[(2S)-1-Methylpyrrolidin-2-Yl]Methoxy}-4-(Piperazin-1-Yl) Pyrido[4,3-D]Pyrimidine), PDB code: 7rt4: Chlorine binding site 1 out of 1 in 7rt4Go back to Chlorine Binding Sites List in 7rt4
Chlorine binding site 1 out
of 1 in the Kras G12D in Complex with Compound 5B (7-(8-Chloronaphthalen-1-Yl)-8- Fluoro-2-{[(2S)-1-Methylpyrrolidin-2-Yl]Methoxy}-4-(Piperazin-1-Yl) Pyrido[4,3-D]Pyrimidine)
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 05:47:10 2021
ISSN: ISSN 0022-2623 PubMed: 34889605 DOI: 10.1021/ACS.JMEDCHEM.1C01688 |
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