Fluorine in PDB 2hzn: Abl Kinase Domain in Complex with Nvp-AFG210

All present enzymatic activity of Abl Kinase Domain in Complex with Nvp-AFG210:
2.7.10.2;

The structure of Abl Kinase Domain in Complex with Nvp-AFG210, PDB code: 2hzn 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)	32.00 / 2.70
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	105.431, 105.431, 110.358, 90.00, 90.00, 90.00
R / Rfree (%)	26.4 / 31.4

The binding sites of Fluorine atom in the Abl Kinase Domain in Complex with Nvp-AFG210 (pdb code 2hzn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Abl Kinase Domain in Complex with Nvp-AFG210, PDB code: 2hzn:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Abl Kinase Domain in Complex with Nvp-AFG210


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-AFG210 within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:59.7 occ:1.00 F01 A:KIN600 0.0 59.7 1.0 C02 A:KIN600 1.4 60.5 1.0 F03 A:KIN600 2.2 68.5 1.0 F04 A:KIN600 2.2 55.9 1.0 C05 A:KIN600 2.4 59.5 1.0 C13 A:KIN600 2.8 61.2 1.0 CD2 A:LEU298 3.7 41.9 1.0 C06 A:KIN600 3.7 59.8 1.0 CD1 A:ILE293 3.8 52.8 1.0 CD1 A:LEU354 4.0 51.7 1.0 CD2 A:LEU354 4.1 55.6 1.0 CD2 A:HIS361 4.1 57.6 1.0 C11 A:KIN600 4.2 62.4 1.0 CE2 A:PHE359 4.4 75.5 1.0 CD1 A:LEU298 4.6 42.6 1.0 CG A:LEU354 4.6 54.8 1.0 NE2 A:HIS361 4.6 57.2 1.0 CG A:LEU298 4.7 42.6 1.0 O A:VAL379 4.8 53.7 1.0 CZ A:PHE359 4.8 73.5 1.0 CG1 A:VAL379 4.8 55.7 1.0 C08 A:KIN600 4.9 61.4 1.0

Fluorine binding site 2 out of 3 in the Abl Kinase Domain in Complex with Nvp-AFG210


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-AFG210 within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:68.5 occ:1.00 F03 A:KIN600 0.0 68.5 1.0 C02 A:KIN600 1.4 60.5 1.0 F04 A:KIN600 2.2 55.9 1.0 F01 A:KIN600 2.2 59.7 1.0 C05 A:KIN600 2.3 59.5 1.0 C06 A:KIN600 3.0 59.8 1.0 CA A:ALA380 3.0 51.2 1.0 C A:ALA380 3.0 58.7 1.0 O A:ALA380 3.1 57.8 1.0 O A:VAL379 3.3 53.7 1.0 C13 A:KIN600 3.3 61.2 1.0 N A:ALA380 3.4 51.3 1.0 C A:VAL379 3.6 54.4 1.0 NE2 A:HIS361 3.7 57.2 1.0 N A:ASP381 3.7 58.7 1.0 CG1 A:VAL379 3.9 55.7 1.0 CD2 A:HIS361 3.9 57.6 1.0 C08 A:KIN600 4.3 61.4 1.0 CD2 A:LEU298 4.3 41.9 1.0 CB A:ASP381 4.4 62.0 1.0 CB A:ALA380 4.4 51.1 1.0 O18 A:KIN600 4.5 67.7 1.0 C11 A:KIN600 4.5 62.4 1.0 CB A:VAL379 4.6 56.4 1.0 CA A:ASP381 4.6 60.1 1.0 CG1 A:VAL299 4.6 59.6 1.0 CA A:VAL379 4.8 52.5 1.0 C09 A:KIN600 4.9 59.7 1.0 CE1 A:HIS361 5.0 57.3 1.0

Fluorine binding site 3 out of 3 in the Abl Kinase Domain in Complex with Nvp-AFG210


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-AFG210 within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:55.9 occ:1.00 F04 A:KIN600 0.0 55.9 1.0 C02 A:KIN600 1.4 60.5 1.0 F03 A:KIN600 2.2 68.5 1.0 F01 A:KIN600 2.2 59.7 1.0 C05 A:KIN600 2.4 59.5 1.0 C06 A:KIN600 2.9 59.8 1.0 C13 A:KIN600 3.6 61.2 1.0 O A:VAL379 3.8 53.7 1.0 CD2 A:LEU298 3.8 41.9 1.0 CD1 A:ILE293 4.0 52.8 1.0 CG1 A:VAL299 4.0 59.6 1.0 CB A:LEU298 4.2 41.5 1.0 C08 A:KIN600 4.2 61.4 1.0 N A:VAL299 4.3 52.8 1.0 O A:VAL299 4.4 60.5 1.0 CA A:ALA380 4.4 51.2 1.0 CG A:LEU298 4.4 42.6 1.0 CD1 A:LEU298 4.5 42.6 1.0 C A:VAL379 4.6 54.4 1.0 O18 A:KIN600 4.6 67.7 1.0 C11 A:KIN600 4.7 62.4 1.0 CA A:LEU298 4.7 43.4 1.0 C A:LEU298 4.8 51.9 1.0 C A:ALA380 4.8 58.7 1.0 CG1 A:ILE293 4.9 57.3 1.0 N A:ALA380 4.9 51.3 1.0 C09 A:KIN600 5.0 59.7 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