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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:

Resolution Low / High (Å) 52.44 / 1.66
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.754, 57.587, 104.887, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 22.9

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 4clj

Go 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

A full contact list of Fluorine with other atoms in the F binding site number 1 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). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2402

b:17.7
occ:1.00
 F16 A:5P82402 0.0 17.7 1.0
C14 A:5P82402 1.3 17.8 1.0
C13 A:5P82402 2.4 17.8 1.0
C15 A:5P82402 2.4 16.0 1.0
C A:GLY1269 3.0 16.5 1.0
O A:GLY1269 3.2 18.0 1.0
N A:ASP1270 3.3 15.3 1.0
CA A:GLY1269 3.4 16.5 1.0
O A:ASN1254 3.4 14.7 1.0
CB A:ASP1270 3.5 16.6 1.0
C A:ASN1254 3.6 13.5 1.0
C12 A:5P82402 3.6 17.5 1.0
C10 A:5P82402 3.7 17.0 1.0
CG A:LEU1256 3.7 13.4 1.0
CA A:ASN1254 3.8 14.6 1.0
CD1 A:LEU1256 3.9 16.4 1.0
CA A:ASP1270 3.9 14.7 1.0
N A:GLY1269 4.0 14.2 1.0
C11 A:5P82402 4.2 17.4 1.0
CD2 A:LEU1256 4.2 15.3 1.0
O A:ARG1253 4.2 15.4 1.0
N A:CYS1255 4.3 13.5 1.0
C A:CYS1255 4.7 14.8 1.0
CB A:ASN1254 4.7 14.8 1.0
O A:CYS1255 4.7 14.8 1.0
CG A:ASP1270 4.8 19.1 1.0
CA A:CYS1255 4.8 13.6 1.0
N A:ASN1254 4.9 13.2 1.0
O A:HOH2215 4.9 47.4 1.0
OD1 A:ASN1254 4.9 17.4 1.0
C8 A:5P82402 4.9 16.5 1.0

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.
ISSN: ISSN 0022-2623
PubMed: 24819116
DOI: 10.1021/JM500261Q
Page generated: Thu Aug 1 00:44:52 2024

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