Fluorine in PDB 4fnz: Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Piperidine-Carboxamide Inhibitor 2

All present enzymatic activity of Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Piperidine-Carboxamide Inhibitor 2:
2.7.10.1;

The structure of Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Piperidine-Carboxamide Inhibitor 2, PDB code: 4fnz was solved by D.A.Whittington, L.F.Epstein, H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.53 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.496, 58.059, 105.046, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 26.1

The binding sites of Fluorine atom in the Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Piperidine-Carboxamide Inhibitor 2 (pdb code 4fnz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Piperidine-Carboxamide Inhibitor 2, PDB code: 4fnz:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Piperidine-Carboxamide Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Piperidine-Carboxamide Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1501 b:35.0 occ:1.00 F2 A:NZF1501 0.0 35.0 1.0 C26 A:NZF1501 1.3 35.4 1.0 F3 A:NZF1501 2.2 43.0 1.0 F1 A:NZF1501 2.2 33.6 1.0 O5 A:NZF1501 2.2 30.9 1.0 C25 A:NZF1501 2.8 28.2 1.0 C24 A:NZF1501 3.1 26.1 1.0 CG2 A:ILE1268 3.1 25.8 1.0 O A:ILE1268 3.3 25.9 1.0 CG2 A:ILE1179 3.4 19.2 1.0 CB A:ILE1268 3.5 25.8 1.0 C A:ILE1268 3.7 25.5 1.0 C27 A:NZF1501 3.9 26.9 1.0 N A:GLY1269 4.2 25.5 1.0 C23 A:NZF1501 4.2 26.5 1.0 CA A:ILE1268 4.3 25.7 1.0 CE2 A:PHE1174 4.5 26.1 1.0 CA A:GLY1269 4.5 27.4 1.0 CD1 A:ILE1179 4.5 21.6 1.0 NE2 A:HIS1247 4.5 29.0 1.0 CD2 A:HIS1247 4.5 26.4 1.0 CB A:ILE1179 4.6 21.0 1.0 N A:ASP1270 4.6 29.7 1.0 CD2 A:PHE1174 4.7 25.9 1.0 CG1 A:ILE1179 4.8 21.4 1.0 CG1 A:ILE1268 4.8 25.6 1.0 O A:ASP1270 4.8 25.7 1.0 C A:GLY1269 4.8 28.9 1.0 CD1 A:ILE1268 4.9 24.7 1.0 C21 A:NZF1501 4.9 26.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Piperidine-Carboxamide Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Piperidine-Carboxamide Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1501 b:43.0 occ:1.00 F3 A:NZF1501 0.0 43.0 1.0 C26 A:NZF1501 1.3 35.4 1.0 O5 A:NZF1501 2.1 30.9 1.0 F2 A:NZF1501 2.2 35.0 1.0 F1 A:NZF1501 2.2 33.6 1.0 CD2 A:HIS1247 3.3 26.4 1.0 C25 A:NZF1501 3.4 28.2 1.0 CE1 A:PHE1271 3.4 34.3 1.0 NE2 A:HIS1247 3.6 29.0 1.0 CE2 A:PHE1174 3.7 26.1 1.0 CD1 A:PHE1271 3.9 34.0 1.0 CG2 A:ILE1268 4.0 25.8 1.0 CZ A:PHE1271 4.2 36.3 1.0 CZ A:PHE1174 4.2 24.3 1.0 C24 A:NZF1501 4.3 26.1 1.0 C27 A:NZF1501 4.3 26.9 1.0 CD2 A:PHE1174 4.5 25.9 1.0 CG A:HIS1247 4.6 27.5 1.0 CE2 A:PHE1245 4.6 25.7 1.0 O A:ASP1270 4.7 25.7 1.0 CD1 A:LEU1240 4.7 20.7 1.0 CG A:PHE1271 4.9 33.4 1.0 CB A:ILE1268 4.9 25.8 1.0 CE1 A:HIS1247 4.9 25.7 1.0 CG2 A:ILE1179 4.9 19.2 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Piperidine-Carboxamide Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Piperidine-Carboxamide Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1501 b:33.6 occ:1.00 F1 A:NZF1501 0.0 33.6 1.0 C26 A:NZF1501 1.4 35.4 1.0 F3 A:NZF1501 2.2 43.0 1.0 F2 A:NZF1501 2.2 35.0 1.0 O5 A:NZF1501 2.3 30.9 1.0 C25 A:NZF1501 2.8 28.2 1.0 O A:ASP1270 2.8 25.7 1.0 C27 A:NZF1501 3.1 26.9 1.0 C A:ASP1270 3.1 29.8 1.0 NE2 A:HIS1247 3.1 29.0 1.0 N A:ASP1270 3.4 29.7 1.0 CG2 A:ILE1268 3.4 25.8 1.0 CD2 A:HIS1247 3.7 26.4 1.0 CA A:ASP1270 3.7 30.2 1.0 N A:PHE1271 3.7 30.3 1.0 C24 A:NZF1501 3.8 26.1 1.0 CD1 A:PHE1271 3.9 34.0 1.0 CE1 A:PHE1271 4.1 34.3 1.0 C A:GLY1269 4.1 28.9 1.0 CA A:PHE1271 4.1 31.9 1.0 C21 A:NZF1501 4.3 26.7 1.0 CE1 A:HIS1247 4.3 25.7 1.0 CG A:PHE1271 4.3 33.4 1.0 N A:GLY1269 4.4 25.5 1.0 C A:ILE1268 4.4 25.5 1.0 CB A:ILE1268 4.5 25.8 1.0 CA A:GLY1269 4.5 27.4 1.0 O A:ILE1268 4.6 25.9 1.0 CZ A:PHE1271 4.6 36.3 1.0 C23 A:NZF1501 4.8 26.5 1.0 CD2 A:PHE1271 4.9 35.2 1.0 CB A:PHE1271 4.9 32.7 1.0 O A:GLY1269 4.9 31.1 1.0 C22 A:NZF1501 5.0 26.3 1.0 CG A:HIS1247 5.0 27.5 1.0

L.F.Epstein, H.Chen, R.Emkey, D.A.Whittington. The R1275Q Neuroblastoma Mutant and Certain Atp-Competitive Inhibitors Stabilize Alternative Activation Loop Conformations of Anaplastic Lymphoma Kinase. J.Biol.Chem. V. 287 37447 2012.
ISSN: ISSN 0021-9258
PubMed: 22932897
DOI: 10.1074/JBC.M112.391425