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Fluorine in PDB 5aa9: Structure of L1198F 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 L1198F 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 L1198F 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 L1198F 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: 5aa9 was solved by M.Mctigue, Y.-L.Deng, W.Liu, A.Brooun, A.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.52 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.815, 57.182, 105.044, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 23.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of L1198F 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 5aa9). 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 L1198F 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: 5aa9:

Fluorine binding site 1 out of 1 in 5aa9

Go back to Fluorine Binding Sites List in 5aa9
Fluorine binding site 1 out of 1 in the Structure of L1198F 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 L1198F 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:31.9
occ:1.00
 F16 A:5P82402 0.0 31.9 1.0
C14 A:5P82402 1.3 29.1 1.0
C13 A:5P82402 2.4 28.1 1.0
C15 A:5P82402 2.4 29.1 1.0
C A:GLY1269 3.0 29.5 1.0
N A:ASP1270 3.2 28.6 1.0
CA A:GLY1269 3.2 26.4 1.0
O A:ASN1254 3.3 23.1 1.0
O A:GLY1269 3.3 31.1 1.0
CB A:ASP1270 3.4 31.5 1.0
C A:ASN1254 3.5 24.4 1.0
C12 A:5P82402 3.7 29.3 1.0
C10 A:5P82402 3.7 29.7 1.0
CG A:LEU1256 3.7 25.1 1.0
CA A:ASN1254 3.8 25.7 1.0
N A:GLY1269 3.8 25.7 1.0
CA A:ASP1270 3.8 29.4 1.0
CD1 A:LEU1256 3.9 24.6 1.0
CD2 A:LEU1256 4.2 24.8 1.0
C11 A:5P82402 4.2 28.4 1.0
N A:CYS1255 4.2 25.4 1.0
O A:ARG1253 4.3 27.2 1.0
C A:CYS1255 4.7 25.5 1.0
CB A:ASN1254 4.7 24.5 1.0
CA A:CYS1255 4.7 25.2 1.0
CG A:ASP1270 4.8 37.1 1.0
O A:CYS1255 4.8 25.7 1.0
N A:ASN1254 4.9 24.4 1.0
OD1 A:ASN1254 4.9 27.9 1.0
C8 A:5P82402 5.0 29.9 1.0

Reference:

A.T.Shaw, L.Friboulet, I.Leshchiner, J.F.Gainor, S.Bergqvist, A.Brooun, B.J.Burke, Y.Deng, W.Liu, L.Dardaei, R.L.Frias, K.R.Schultz, J.Logan, L.P.James, T.Smeal, S.Timofeevski, R.Katayama, A.J.Iafrate, L.Le, M.Mctigue, G.Getz, T.W.Johnson, J.A.Engelman. Resensitization to Crizotinib By the Lorlatinib Alk Resistance Mutation L1198F. N.Engl.J.Med. V. 374 54 2016.
ISSN: ISSN 0028-4793
PubMed: 26698910
DOI: 10.1056/NEJMOA1508887
Page generated: Sun Dec 13 12:17:59 2020

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