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Atomistry » Fluorine » PDB 4c6l-4cqj » 4clj | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Fluorine » PDB 4c6l-4cqj » 4clj » |
Fluorine in PDB 4clj: Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with Pf-06463922 ((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).Enzymatic activity of Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with Pf-06463922 ((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).
All present enzymatic activity of Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with Pf-06463922 ((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).:
2.7.10.1; Protein crystallography data
The structure of Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with Pf-06463922 ((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)., PDB code: 4clj
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:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with Pf-06463922 ((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).
(pdb code 4clj). 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 L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with Pf-06463922 ((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)., PDB code: 4clj: Fluorine binding site 1 out of 1 in 4cljGo back to Fluorine Binding Sites List in 4clj
Fluorine binding site 1 out
of 1 in the Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with Pf-06463922 ((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).
Mono view Stereo pair view
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 1170 2014.
Page generated: Sun Dec 13 12:00:31 2020
ISSN: ISSN 0022-2623 PubMed: 24819116 DOI: 10.1021/JM500261Q |
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