Fluorine in PDB 2hz0: Abl Kinase Domain in Complex with Nvp-AEG082

All present enzymatic activity of Abl Kinase Domain in Complex with Nvp-AEG082:
2.7.10.2;

The structure of Abl Kinase Domain in Complex with Nvp-AEG082, PDB code: 2hz0 was solved by S.W.Cowan-Jacob, G.Fendrich, J.Liebetanz, D.Fabbro, P.Manley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.020, 123.960, 139.590, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 25.6

The binding sites of Fluorine atom in the Abl Kinase Domain in Complex with Nvp-AEG082 (pdb code 2hz0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Abl Kinase Domain in Complex with Nvp-AEG082, PDB code: 2hz0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Abl Kinase Domain in Complex with Nvp-AEG082


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Abl Kinase Domain in Complex with Nvp-AEG082 within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:22.1 occ:1.00 F27 A:GIN600 0.0 22.1 1.0 C23 A:GIN600 1.3 20.2 1.0 F28 A:GIN600 2.1 25.9 1.0 F29 A:GIN600 2.1 20.8 1.0 C18 A:GIN600 2.4 13.8 1.0 C17 A:GIN600 2.8 14.8 1.0 O A:VAL379 3.2 19.3 1.0 O A:HOH758 3.3 37.9 1.0 C19 A:GIN600 3.7 22.0 1.0 CG1 A:VAL299 3.7 22.7 1.0 CA A:ALA380 3.8 13.1 1.0 CD2 A:LEU298 3.8 26.6 1.0 C A:VAL379 3.9 21.0 1.0 N A:VAL299 4.0 21.3 1.0 C16 A:GIN600 4.2 19.2 1.0 N A:ALA380 4.2 17.8 1.0 CB A:LEU298 4.3 17.6 1.0 CA A:LEU298 4.4 18.3 1.0 C24 A:GIN600 4.4 20.3 1.0 O A:VAL299 4.4 20.8 1.0 C A:LEU298 4.5 22.8 1.0 O14 A:GIN600 4.5 28.8 1.0 C A:ALA380 4.6 14.1 1.0 CB A:VAL299 4.7 22.9 1.0 CB A:ALA380 4.7 11.4 1.0 CG A:LEU298 4.7 21.6 1.0 CA A:VAL299 4.7 19.9 1.0 C20 A:GIN600 4.9 15.3 1.0 N13 A:GIN600 5.0 25.1 1.0

Fluorine binding site 2 out of 6 in the Abl Kinase Domain in Complex with Nvp-AEG082


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Abl Kinase Domain in Complex with Nvp-AEG082 within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:25.9 occ:1.00 F28 A:GIN600 0.0 25.9 1.0 C23 A:GIN600 1.3 20.2 1.0 F29 A:GIN600 2.1 20.8 1.0 F27 A:GIN600 2.1 22.1 1.0 C18 A:GIN600 2.4 13.8 1.0 C19 A:GIN600 3.1 22.0 1.0 C24 A:GIN600 3.1 20.3 1.0 C30 A:GIN600 3.4 16.6 1.0 CD1 A:ILE293 3.5 28.2 1.0 C17 A:GIN600 3.5 14.8 1.0 O A:HOH758 3.7 37.9 1.0 CD2 A:LEU298 3.7 26.6 1.0 C31 A:GIN600 4.3 11.3 1.0 CD2 A:LEU354 4.4 16.2 1.0 CD1 A:LEU354 4.4 19.6 1.0 C20 A:GIN600 4.5 15.3 1.0 CG A:LEU298 4.5 21.6 1.0 CB A:LEU298 4.6 17.6 1.0 C16 A:GIN600 4.8 19.2 1.0 CG1 A:ILE293 4.8 26.3 1.0 CG2 A:ILE293 4.8 25.8 1.0 CD1 A:LEU298 4.8 19.9 1.0 O A:VAL379 4.9 19.3 1.0 CG A:LEU354 5.0 15.2 1.0

Fluorine binding site 3 out of 6 in the Abl Kinase Domain in Complex with Nvp-AEG082


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Abl Kinase Domain in Complex with Nvp-AEG082 within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:20.8 occ:1.00 F29 A:GIN600 0.0 20.8 1.0 C23 A:GIN600 1.3 20.2 1.0 F28 A:GIN600 2.1 25.9 1.0 F27 A:GIN600 2.1 22.1 1.0 C18 A:GIN600 2.4 13.8 1.0 C19 A:GIN600 3.1 22.0 1.0 C24 A:GIN600 3.2 20.3 1.0 C17 A:GIN600 3.5 14.8 1.0 CD2 A:HIS361 3.6 18.9 1.0 CD2 A:LEU298 3.6 26.6 1.0 CG1 A:VAL379 3.7 17.5 1.0 NE2 A:HIS361 3.8 19.7 1.0 O A:VAL379 3.8 19.3 1.0 C A:VAL379 3.9 21.0 1.0 CA A:ALA380 3.9 13.1 1.0 N A:ALA380 4.0 17.8 1.0 O A:ALA380 4.1 14.1 1.0 C A:ALA380 4.2 14.1 1.0 C30 A:GIN600 4.2 16.6 1.0 CB A:VAL379 4.3 18.8 1.0 CD1 A:LEU354 4.4 19.6 1.0 C20 A:GIN600 4.4 15.3 1.0 C16 A:GIN600 4.7 19.2 1.0 CA A:VAL379 4.7 17.9 1.0 CG A:HIS361 4.8 17.1 1.0 CG A:LEU298 5.0 21.6 1.0

Fluorine binding site 4 out of 6 in the Abl Kinase Domain in Complex with Nvp-AEG082


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Abl Kinase Domain in Complex with Nvp-AEG082 within 5.0Å range: probe atom residue distance (Å) B Occ B:F600 b:23.2 occ:1.00 F27 B:GIN600 0.0 23.2 1.0 C23 B:GIN600 1.4 18.8 1.0 F29 B:GIN600 2.1 19.5 1.0 F28 B:GIN600 2.2 21.4 1.0 C18 B:GIN600 2.4 13.1 1.0 C17 B:GIN600 2.7 11.5 1.0 O B:VAL379 3.2 16.1 1.0 CA B:ALA380 3.5 10.0 1.0 CD2 B:LEU298 3.6 17.5 1.0 C19 B:GIN600 3.7 18.0 1.0 CG1 B:VAL299 3.7 13.7 1.0 C B:VAL379 3.8 17.4 1.0 N B:ALA380 4.0 12.6 1.0 N B:VAL299 4.1 15.0 1.0 C16 B:GIN600 4.1 13.7 1.0 C B:ALA380 4.2 13.9 1.0 CE B:MET290 4.2 22.1 0.5 SD B:MET290 4.3 26.6 0.5 C24 B:GIN600 4.4 22.5 1.0 CB B:LEU298 4.4 15.1 1.0 O14 B:GIN600 4.4 20.5 1.0 O B:VAL299 4.6 23.5 1.0 CB B:ALA380 4.7 10.0 1.0 CA B:LEU298 4.7 17.4 1.0 CG B:LEU298 4.7 15.9 1.0 C B:LEU298 4.7 18.8 1.0 N B:ASP381 4.7 14.5 1.0 CB B:VAL299 4.7 16.5 1.0 O B:ALA380 4.7 11.7 1.0 CA B:VAL299 4.8 12.6 1.0 C20 B:GIN600 4.8 11.2 1.0 CD1 B:ILE293 4.9 25.3 1.0 N13 B:GIN600 5.0 20.2 1.0

Fluorine binding site 5 out of 6 in the Abl Kinase Domain in Complex with Nvp-AEG082


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Abl Kinase Domain in Complex with Nvp-AEG082 within 5.0Å range: probe atom residue distance (Å) B Occ B:F600 b:21.4 occ:1.00 F28 B:GIN600 0.0 21.4 1.0 C23 B:GIN600 1.4 18.8 1.0 F29 B:GIN600 2.1 19.5 1.0 F27 B:GIN600 2.2 23.2 1.0 C18 B:GIN600 2.5 13.1 1.0 C24 B:GIN600 3.0 22.5 1.0 C19 B:GIN600 3.1 18.0 1.0 CD1 B:ILE293 3.2 25.3 1.0 CD2 B:LEU298 3.4 17.5 1.0 C30 B:GIN600 3.4 24.1 1.0 C17 B:GIN600 3.6 11.5 1.0 C31 B:GIN600 4.2 20.7 1.0 SD B:MET290 4.3 26.6 0.5 CD2 B:LEU354 4.3 14.1 1.0 C20 B:GIN600 4.4 11.2 1.0 CD1 B:LEU354 4.4 15.4 1.0 CG B:LEU298 4.5 15.9 1.0 CG1 B:ILE293 4.6 27.0 1.0 CB B:LEU298 4.7 15.1 1.0 CG2 B:ILE293 4.7 28.9 1.0 C16 B:GIN600 4.8 13.7 1.0 CD1 B:LEU298 4.8 15.3 1.0 O B:VAL379 4.9 16.1 1.0 CG B:LEU354 5.0 15.6 1.0 CE B:MET290 5.0 22.1 0.5

Fluorine binding site 6 out of 6 in the Abl Kinase Domain in Complex with Nvp-AEG082


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Abl Kinase Domain in Complex with Nvp-AEG082 within 5.0Å range: probe atom residue distance (Å) B Occ B:F600 b:19.5 occ:1.00 F29 B:GIN600 0.0 19.5 1.0 C23 B:GIN600 1.3 18.8 1.0 F28 B:GIN600 2.1 21.4 1.0 F27 B:GIN600 2.1 23.2 1.0 C18 B:GIN600 2.4 13.1 1.0 C19 B:GIN600 3.1 18.0 1.0 C24 B:GIN600 3.1 22.5 1.0 C17 B:GIN600 3.4 11.5 1.0 CD2 B:LEU298 3.5 17.5 1.0 CD2 B:HIS361 3.6 20.6 1.0 CG1 B:VAL379 3.7 15.7 1.0 CA B:ALA380 3.8 10.0 1.0 NE2 B:HIS361 3.8 21.1 1.0 C B:ALA380 3.8 13.9 1.0 O B:ALA380 3.8 11.7 1.0 C B:VAL379 3.9 17.4 1.0 N B:ALA380 3.9 12.6 1.0 O B:VAL379 3.9 16.1 1.0 C30 B:GIN600 4.3 24.1 1.0 CB B:VAL379 4.4 17.4 1.0 C20 B:GIN600 4.4 11.2 1.0 CD1 B:LEU354 4.5 15.4 1.0 N B:ASP381 4.6 14.5 1.0 C16 B:GIN600 4.7 13.7 1.0 CA B:VAL379 4.7 16.4 1.0 CG B:HIS361 4.8 19.0 1.0 CB B:ASP381 5.0 17.8 1.0 C31 B:GIN600 5.0 20.7 1.0 CG B:LEU298 5.0 15.9 1.0 CE1 B:HIS361 5.0 21.3 1.0

S.W.Cowan-Jacob, G.Fendrich, A.Floersheimer, P.Furet, J.Liebetanz, G.Rummel, P.Rheinberger, M.Centeleghe, D.Fabbro, P.W.Manley. Structural Biology Contributions to the Discovery of Drugs to Treat Chronic Myelogenous Leukaemia. Acta Crystallogr.,Sect.D V. 63 80 2007.
ISSN: ISSN 0907-4449
PubMed: 17164530
DOI: 10.1107/S0907444906047287