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Fluorine in PDB 5kz0: Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide
Enzymatic activity of Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide
All present enzymatic activity of Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide:
2.7.10.1;
2.7.10.1;
Protein crystallography data
The structure of Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide, PDB code: 5kz0
was solved by
M.Mctigue,
Y.L.Deng,
W.Liu,
A.Brooun,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 51.74 / 2.30 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 51.740, 57.070, 104.580, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 18.1 / 26.9 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide
(pdb code 5kz0). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide, PDB code: 5kz0:
In total only one binding site of Fluorine was determined in the Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide, PDB code: 5kz0:
Fluorine binding site 1 out of 1 in 5kz0
Go back to
Fluorine Binding Sites List in 5kz0
Fluorine binding site 1 out
of 1 in the Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide
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 Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide 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.Dinh,
L.D.Engstrom,
M.He,
J.Hoffman,
R.L.Hoffman,
Q.Huang,
R.S.Kania,
J.C.Kath,
H.Lam,
J.L.Lam,
P.T.Le,
L.Lingardo,
W.Liu,
M.Mctigue,
C.L.Palmer,
N.W.Sach,
T.Smeal,
G.L.Smith,
A.E.Stewart,
S.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 Anaplastic Lymphoma Kinase (Alk) and C-Ros Oncogene 1 (ROS1) with Preclinical Brain Exposure and Broad-Spectrum Potency Against Alk-Resistant Mutations. J. Med. Chem. V. 57 4720 2014.
ISSN: ISSN 1520-4804
PubMed: 24819116
DOI: 10.1021/JM500261Q
Page generated: Sun Dec 13 12:26:46 2020
ISSN: ISSN 1520-4804
PubMed: 24819116
DOI: 10.1021/JM500261Q
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