Fluorine in PDB 3oxz: Crystal Structure of Abl Kinase Domain Bound with A Dfg-Out Inhibitor AP24534

All present enzymatic activity of Crystal Structure of Abl Kinase Domain Bound with A Dfg-Out Inhibitor AP24534:
2.7.10.2;

The structure of Crystal Structure of Abl Kinase Domain Bound with A Dfg-Out Inhibitor AP24534, PDB code: 3oxz was solved by T.Zhou, W.S.Huang, Y.Wang, M.Thomas, J.Keats, Q.Xu, V.Rivera, W.C.Shakespeare, T.Clackson, D.C.Dalgarno, X.Zhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.883, 59.906, 66.281, 90.00, 96.01, 90.00
R / Rfree (%)	21.8 / 26.1

The binding sites of Fluorine atom in the Crystal Structure of Abl Kinase Domain Bound with A Dfg-Out Inhibitor AP24534 (pdb code 3oxz). 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 Abl Kinase Domain Bound with A Dfg-Out Inhibitor AP24534, PDB code: 3oxz:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Abl Kinase Domain Bound with A Dfg-Out Inhibitor AP24534


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 Abl Kinase Domain Bound with A Dfg-Out Inhibitor AP24534 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:33.4 occ:1.00 F1 A:0LI1 0.0 33.4 1.0 C19 A:0LI1 1.3 33.2 1.0 F2 A:0LI1 2.1 32.0 1.0 F3 A:0LI1 2.2 36.1 1.0 C17 A:0LI1 2.3 32.1 1.0 C16 A:0LI1 3.2 31.7 1.0 C18 A:0LI1 3.3 32.7 1.0 CD2 A:HIS361 3.4 25.0 1.0 C20 A:0LI1 3.4 29.9 1.0 NE2 A:HIS361 3.7 24.9 1.0 CG1 A:VAL379 3.7 24.2 1.0 O A:ALA380 3.8 29.5 1.0 C A:ALA380 3.9 30.3 1.0 CD2 A:LEU298 4.1 27.0 1.0 O A:VAL379 4.2 25.6 1.0 CA A:ALA380 4.2 28.1 1.0 C21 A:0LI1 4.4 32.1 1.0 CD1 A:LEU354 4.4 33.4 1.0 C A:VAL379 4.4 26.6 1.0 CB A:ASP381 4.4 29.4 1.0 N3 A:0LI1 4.4 31.2 1.0 N A:ASP381 4.5 28.8 1.0 N A:ALA380 4.5 27.9 1.0 C15 A:0LI1 4.5 32.9 1.0 CG A:HIS361 4.5 25.5 1.0 C13 A:0LI1 4.6 31.2 1.0 CB A:VAL379 4.7 25.2 1.0 CE1 A:HIS361 4.8 24.3 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Abl Kinase Domain Bound with A Dfg-Out Inhibitor AP24534


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 Abl Kinase Domain Bound with A Dfg-Out Inhibitor AP24534 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:32.0 occ:1.00 F2 A:0LI1 0.0 32.0 1.0 C19 A:0LI1 1.3 33.2 1.0 F1 A:0LI1 2.1 33.4 1.0 F3 A:0LI1 2.1 36.1 1.0 C17 A:0LI1 2.4 32.1 1.0 C18 A:0LI1 2.7 32.7 1.0 O A:VAL379 2.8 25.6 1.0 CD2 A:LEU298 3.4 27.0 1.0 C A:VAL379 3.6 26.6 1.0 CA A:ALA380 3.6 28.1 1.0 C16 A:0LI1 3.8 31.7 1.0 N A:ALA380 3.9 27.9 1.0 C A:ALA380 4.0 30.3 1.0 C13 A:0LI1 4.2 31.2 1.0 CG2 A:VAL299 4.2 29.0 1.0 CG1 A:VAL379 4.3 24.2 1.0 O A:ALA380 4.4 29.5 1.0 CB A:LEU298 4.4 29.9 1.0 N A:VAL299 4.5 29.5 1.0 C20 A:0LI1 4.5 29.9 1.0 CG A:LEU298 4.5 30.0 1.0 N A:ASP381 4.5 28.8 1.0 O1 A:0LI1 4.5 32.5 1.0 CB A:VAL379 4.6 25.2 1.0 CA A:LEU298 4.7 29.0 1.0 CA A:VAL379 4.7 25.1 1.0 CB A:ALA380 4.8 27.6 1.0 C15 A:0LI1 4.9 32.9 1.0 C A:LEU298 5.0 28.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Abl Kinase Domain Bound with A Dfg-Out Inhibitor AP24534


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 Abl Kinase Domain Bound with A Dfg-Out Inhibitor AP24534 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:36.1 occ:1.00 F3 A:0LI1 0.0 36.1 1.0 C19 A:0LI1 1.3 33.2 1.0 F2 A:0LI1 2.1 32.0 1.0 F1 A:0LI1 2.2 33.4 1.0 C17 A:0LI1 2.4 32.1 1.0 C16 A:0LI1 3.0 31.7 1.0 C20 A:0LI1 3.1 29.9 1.0 CD1 A:ILE293 3.3 42.2 1.0 CD2 A:LEU298 3.4 27.0 1.0 C18 A:0LI1 3.5 32.7 1.0 CG2 A:ILE293 4.2 41.6 1.0 CD1 A:LEU354 4.3 33.4 1.0 CG A:LEU298 4.3 30.0 1.0 C15 A:0LI1 4.4 32.9 1.0 CD2 A:LEU354 4.4 31.1 1.0 CD1 A:LEU298 4.5 30.7 1.0 N3 A:0LI1 4.5 31.2 1.0 CG1 A:ILE293 4.5 41.3 1.0 CB A:LEU298 4.6 29.9 1.0 O A:VAL379 4.8 25.6 1.0 C13 A:0LI1 4.8 31.2 1.0 CB A:ILE293 4.8 40.2 1.0 CG A:LEU354 4.9 32.9 1.0

T.Zhou, L.Commodore, W.S.Huang, Y.Wang, M.Thomas, J.Keats, Q.Xu, V.M.Rivera, W.C.Shakespeare, T.Clackson, D.C.Dalgarno, X.Zhu. Structural Mechanism of the Pan-Bcr-Abl Inhibitor Ponatinib (AP24534): Lessons For Overcoming Kinase Inhibitor Resistance. Chem.Biol.Drug Des. V. 77 1 2011.
ISSN: ISSN 1747-0277
PubMed: 21118377
DOI: 10.1111/J.1747-0285.2010.01054.X