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Fluorine in PDB 4cnh: Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine
Enzymatic activity of Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine
All present enzymatic activity of Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine:
2.7.10.1;
2.7.10.1;
Protein crystallography data
The structure of Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine, PDB code: 4cnh
was solved by
M.A.Mctigue,
Y.L.Deng,
W.Liu,
A.Brooun,
A.E.Stewart,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 36.57 / 1.90 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 51.613, 103.652, 57.779, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 21 / 25.9 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine
(pdb code 4cnh). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine, PDB code: 4cnh:
Jump to Fluorine binding site number: 1; 2; 3;
In total 3 binding sites of Fluorine where determined in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine, PDB code: 4cnh:
Jump to Fluorine binding site number: 1; 2; 3;
Fluorine binding site 1 out of 3 in 4cnh
Go back to
Fluorine Binding Sites List in 4cnh
Fluorine binding site 1 out
of 3 in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine within 5.0Å range:
|
Fluorine binding site 2 out of 3 in 4cnh
Go back to
Fluorine Binding Sites List in 4cnh
Fluorine binding site 2 out
of 3 in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine within 5.0Å range:
|
Fluorine binding site 3 out of 3 in 4cnh
Go back to
Fluorine Binding Sites List in 4cnh
Fluorine binding site 3 out
of 3 in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor 3-((1R)-1-(5-Fluoro-2- Methoxyphenyl)Ethoxy)-5-(1-Methyl-1H-1,2,3-Triazol-5-Yl) Pyridin-2-Amine within 5.0Å range:
|
Reference:
T.W.Johnson,
P.F.Richardson,
S.Bailey,
A.Brooun,
B.J.Burke,
M.R.Collins,
J.J.Cui,
J.G.Deal,
Y.L.Deng,
D.M.Dinh,
L.D.Engstrom,
M.He,
J.E.Hoffman,
R.L.Hoffman,
Q.Huang,
J.Kath,
R.S.Kania,
H.Lam,
J.L.Lam,
P.T.Le,
L.Lingardo,
W.Liu,
M.A.Mctigue,
C.L.Palmer,
N.W.Sach,
T.Smeal,
G.L.Smith,
A.E.Stewart,
S.L.Timofeevski,
H.Zhu,
J.Zhu,
H.Y.Zou,
M.P.Edwards.
Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15- Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3- H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf- 06463922), A Macrocyclic Inhibitor of Alk/ROS1 with Pre- Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem. V. 57 4720 2014.
ISSN: ISSN 0022-2623
PubMed: 24819116
DOI: 10.1021/JM500261Q
Page generated: Sun Dec 13 12:00:35 2020
ISSN: ISSN 0022-2623
PubMed: 24819116
DOI: 10.1021/JM500261Q
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