Fluorine in PDB 6tu9: The ROR1 Pseudokinase Domain Bound to Ponatinib

The structure of The ROR1 Pseudokinase Domain Bound to Ponatinib, PDB code: 6tu9 was solved by S.Mathea, F.Preuss, D.Chatterjee, W.Niininen, D.Ungureanu, D.Shin, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.98 / 1.94
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.290, 85.969, 72.980, 90.00, 91.05, 90.00
R / Rfree (%)	20.9 / 24.1

The binding sites of Fluorine atom in the The ROR1 Pseudokinase Domain Bound to Ponatinib (pdb code 6tu9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the The ROR1 Pseudokinase Domain Bound to Ponatinib, PDB code: 6tu9:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the The ROR1 Pseudokinase Domain Bound to Ponatinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The ROR1 Pseudokinase Domain Bound to Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:35.3 occ:1.00 F1 A:0LI801 0.0 35.3 1.0 C19 A:0LI801 1.3 36.6 1.0 F3 A:0LI801 2.1 34.8 1.0 F2 A:0LI801 2.1 36.8 1.0 C17 A:0LI801 2.4 30.2 1.0 C20 A:0LI801 3.0 35.7 1.0 C16 A:0LI801 3.0 37.2 1.0 C18 A:0LI801 3.4 25.2 1.0 CD1 A:LEU530 3.8 31.3 1.0 CD1 A:LEU606 3.8 35.9 1.0 SD A:MET527 3.9 40.0 1.0 CE A:MET527 4.0 35.4 1.0 CG2 A:ILE535 4.0 30.1 1.0 C15 A:0LI801 4.3 36.2 1.0 CD2 A:LEU606 4.4 40.5 1.0 N3 A:0LI801 4.4 36.2 1.0 C13 A:0LI801 4.6 38.2 1.0 CG A:LEU606 4.7 31.8 1.0 CD1 A:ILE535 4.8 25.2 1.0 CG2 A:ILE631 4.9 26.5 1.0 CD2 A:LEU526 5.0 43.3 1.0 C14 A:0LI801 5.0 39.6 1.0

Fluorine binding site 2 out of 6 in the The ROR1 Pseudokinase Domain Bound to Ponatinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The ROR1 Pseudokinase Domain Bound to Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:36.8 occ:1.00 F2 A:0LI801 0.0 36.8 1.0 C19 A:0LI801 1.3 36.6 1.0 F3 A:0LI801 2.1 34.8 1.0 F1 A:0LI801 2.1 35.3 1.0 C17 A:0LI801 2.4 30.2 1.0 C18 A:0LI801 2.6 25.2 1.0 O A:ILE631 3.3 29.3 1.0 CA A:SER632 3.5 32.5 1.0 C16 A:0LI801 3.7 37.2 1.0 C A:ILE631 3.7 30.1 1.0 C A:SER632 3.8 35.8 1.0 N A:SER632 3.8 28.1 1.0 CE A:MET527 3.8 35.4 1.0 CG2 A:ILE535 3.9 30.1 1.0 CG2 A:ILE631 4.0 26.5 1.0 C13 A:0LI801 4.0 38.2 1.0 N A:ASP633 4.1 37.5 1.0 CG1 A:VAL536 4.2 32.8 1.0 O1 A:0LI801 4.2 30.7 1.0 O A:SER632 4.3 34.3 1.0 C20 A:0LI801 4.3 35.7 1.0 SD A:MET527 4.5 40.0 1.0 CB A:ILE631 4.6 28.0 1.0 C15 A:0LI801 4.8 36.2 1.0 NE2 A:HIS613 4.8 33.5 1.0 CB A:SER632 4.8 31.8 1.0 CB A:ASP633 4.8 31.6 1.0 CA A:ILE631 4.8 32.7 1.0 CD2 A:HIS613 4.9 37.4 1.0 N A:VAL536 4.9 38.0 1.0 N2 A:0LI801 4.9 33.1 1.0 C14 A:0LI801 4.9 39.6 1.0 C12 A:0LI801 5.0 35.1 1.0

Fluorine binding site 3 out of 6 in the The ROR1 Pseudokinase Domain Bound to Ponatinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The ROR1 Pseudokinase Domain Bound to Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:34.8 occ:1.00 F3 A:0LI801 0.0 34.8 1.0 C19 A:0LI801 1.3 36.6 1.0 F2 A:0LI801 2.1 36.8 1.0 F1 A:0LI801 2.1 35.3 1.0 C17 A:0LI801 2.3 30.2 1.0 C16 A:0LI801 3.1 37.2 1.0 C20 A:0LI801 3.1 35.7 1.0 CD2 A:HIS613 3.2 37.4 1.0 NE2 A:HIS613 3.3 33.5 1.0 C18 A:0LI801 3.3 25.2 1.0 CG2 A:ILE631 3.9 26.5 1.0 O A:SER632 4.1 34.3 1.0 C A:SER632 4.1 35.8 1.0 CB A:ASP633 4.1 31.6 1.0 CG A:HIS613 4.1 38.4 1.0 C24 A:0LI801 4.2 30.6 1.0 N3 A:0LI801 4.3 36.2 1.0 CD2 A:LEU606 4.3 40.5 1.0 CE1 A:HIS613 4.3 33.3 1.0 C15 A:0LI801 4.4 36.2 1.0 N A:ASP633 4.4 37.5 1.0 CA A:SER632 4.5 32.5 1.0 C13 A:0LI801 4.6 38.2 1.0 N A:SER632 4.7 28.1 1.0 ND1 A:HIS613 4.7 33.3 1.0 O A:ILE631 4.8 29.3 1.0 CA A:ASP633 4.9 38.8 1.0 C A:ILE631 4.9 30.1 1.0 CD1 A:LEU606 4.9 35.9 1.0 C14 A:0LI801 5.0 39.6 1.0

Fluorine binding site 4 out of 6 in the The ROR1 Pseudokinase Domain Bound to Ponatinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The ROR1 Pseudokinase Domain Bound to Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:38.0 occ:1.00 F1 B:0LI801 0.0 38.0 1.0 C19 B:0LI801 1.3 34.8 1.0 F2 B:0LI801 2.1 36.1 1.0 F3 B:0LI801 2.1 37.8 1.0 C17 B:0LI801 2.3 34.1 1.0 C16 B:0LI801 3.1 36.1 1.0 C20 B:0LI801 3.3 39.7 1.0 C18 B:0LI801 3.3 34.4 1.0 CD2 B:HIS613 3.4 38.8 1.0 NE2 B:HIS613 3.4 34.4 1.0 C B:SER632 3.9 40.1 1.0 O B:SER632 3.9 43.4 1.0 CG2 B:ILE631 3.9 25.1 1.0 CB B:ASP633 4.0 40.9 1.0 N B:ASP633 4.2 39.7 1.0 CA B:SER632 4.3 33.3 1.0 CG B:HIS613 4.3 35.0 1.0 C24 B:0LI801 4.4 29.2 1.0 CE1 B:HIS613 4.4 35.1 1.0 C15 B:0LI801 4.4 35.3 1.0 N3 B:0LI801 4.4 32.5 1.0 N B:SER632 4.5 33.5 1.0 C13 B:0LI801 4.5 36.8 1.0 CD2 B:LEU606 4.5 42.7 1.0 O B:ILE631 4.7 29.8 1.0 C B:ILE631 4.7 35.7 1.0 CA B:ASP633 4.7 46.2 1.0 ND1 B:HIS613 4.8 36.0 1.0 CD1 B:LEU606 4.9 35.9 1.0 C14 B:0LI801 5.0 37.6 1.0 CB B:ILE631 5.0 31.0 1.0

Fluorine binding site 5 out of 6 in the The ROR1 Pseudokinase Domain Bound to Ponatinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of The ROR1 Pseudokinase Domain Bound to Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:36.1 occ:1.00 F2 B:0LI801 0.0 36.1 1.0 C19 B:0LI801 1.3 34.8 1.0 F1 B:0LI801 2.1 38.0 1.0 F3 B:0LI801 2.1 37.8 1.0 C17 B:0LI801 2.4 34.1 1.0 C18 B:0LI801 2.7 34.4 1.0 O B:ILE631 3.3 29.8 1.0 CA B:SER632 3.5 33.3 1.0 C16 B:0LI801 3.7 36.1 1.0 C B:ILE631 3.8 35.7 1.0 C B:SER632 3.8 40.1 1.0 CE B:MET527 3.9 45.0 1.0 CG2 B:ILE535 3.9 29.4 1.0 N B:SER632 3.9 33.5 1.0 C13 B:0LI801 4.1 36.8 1.0 N B:ASP633 4.1 39.7 1.0 O1 B:0LI801 4.1 31.0 1.0 CG1 B:VAL536 4.2 41.9 1.0 CG2 B:ILE631 4.3 25.1 1.0 C20 B:0LI801 4.4 39.7 1.0 O B:SER632 4.4 43.4 1.0 SD B:MET527 4.4 49.3 1.0 CB B:SER632 4.7 29.0 1.0 N B:VAL536 4.7 38.1 1.0 CB B:ILE631 4.7 31.0 1.0 C15 B:0LI801 4.8 35.3 1.0 CB B:ASP633 4.9 40.9 1.0 CA B:ILE631 4.9 34.1 1.0 N2 B:0LI801 4.9 33.3 1.0 C12 B:0LI801 4.9 31.7 1.0 C14 B:0LI801 4.9 37.6 1.0

Fluorine binding site 6 out of 6 in the The ROR1 Pseudokinase Domain Bound to Ponatinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of The ROR1 Pseudokinase Domain Bound to Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:37.8 occ:1.00 F3 B:0LI801 0.0 37.8 1.0 C19 B:0LI801 1.3 34.8 1.0 F1 B:0LI801 2.1 38.0 1.0 F2 B:0LI801 2.1 36.1 1.0 C17 B:0LI801 2.4 34.1 1.0 C20 B:0LI801 3.0 39.7 1.0 C16 B:0LI801 3.0 36.1 1.0 C18 B:0LI801 3.5 34.4 1.0 CD1 B:LEU530 3.5 36.0 1.0 CD1 B:LEU606 3.6 35.9 1.0 SD B:MET527 4.1 49.3 1.0 CG2 B:ILE535 4.1 29.4 1.0 CE B:MET527 4.2 45.0 1.0 C15 B:0LI801 4.3 35.3 1.0 CD2 B:LEU606 4.4 42.7 1.0 N3 B:0LI801 4.4 32.5 1.0 CG B:LEU606 4.6 39.1 1.0 C13 B:0LI801 4.7 36.8 1.0 CD1 B:ILE535 4.8 39.1 1.0 CD2 B:LEU526 5.0 54.6 1.0 C14 B:0LI801 5.0 37.6 1.0

S.Mathea, F.Preuss, D.Chatterjee, W.Niininen, D.Ungureanu, D.Shin, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp. The ROR1 Pseudokinase Domain Bound to Ponatinib To Be Published.