Fluorine in PDB 5alb: Ticagrelor Antidote Candidate MEDI2452 in Complex with Ticagrelor

The structure of Ticagrelor Antidote Candidate MEDI2452 in Complex with Ticagrelor, PDB code: 5alb was solved by A.Buchanan, P.Newton, S.Pehrsson, T.Inghardt, T.Antonsson, P.Svensson, T.Sjogren, L.Oster, A.Janefeldt, A.Sandinge, F.Keyes, M.Austin, J.Spooner, M.Penney, G.Howells, T.Vaughan, S.Nylander, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.00 / 2.16
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	69.310, 173.490, 42.580, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 25.92

The binding sites of Fluorine atom in the Ticagrelor Antidote Candidate MEDI2452 in Complex with Ticagrelor (pdb code 5alb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Ticagrelor Antidote Candidate MEDI2452 in Complex with Ticagrelor, PDB code: 5alb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Ticagrelor Antidote Candidate MEDI2452 in Complex with Ticagrelor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ticagrelor Antidote Candidate MEDI2452 in Complex with Ticagrelor within 5.0Å range: probe atom residue distance (Å) B Occ L:F1210 b:39.8 occ:1.00 F18 L:TIQ1210 0.0 39.8 1.0 C17 L:TIQ1210 1.3 38.0 1.0 C19 L:TIQ1210 2.3 35.9 1.0 C16 L:TIQ1210 2.4 35.8 1.0 F20 L:TIQ1210 2.7 39.6 1.0 CE1 L:PHE98 3.3 30.4 1.0 CA L:GLY89 3.3 39.0 1.0 CZ L:PHE98 3.3 30.2 1.0 N L:THR90 3.5 37.4 1.0 C L:GLY89 3.6 41.5 1.0 C15 L:TIQ1210 3.6 33.0 1.0 C21 L:TIQ1210 3.6 33.0 1.0 CD1 L:PHE98 3.7 30.0 1.0 O L:THR90 3.7 39.1 1.0 CE2 L:PHE98 3.8 31.8 1.0 O L:LEU97 3.8 34.4 1.0 CG L:PHE98 4.1 29.5 1.0 CD2 L:PHE98 4.1 29.1 1.0 C14 L:TIQ1210 4.1 31.1 1.0 C L:LEU97 4.3 34.3 1.0 C L:THR90 4.3 38.5 1.0 N L:LEU97 4.3 32.9 1.0 CE1 L:TYR36 4.5 27.6 1.0 O L:GLY89 4.5 40.2 1.0 CA L:THR90 4.5 36.6 1.0 N L:GLY89 4.6 38.8 1.0 OH L:TYR36 4.7 28.6 1.0 OG L:SER34 4.8 42.4 1.0 N L:PHE98 4.8 30.4 1.0 CD1 H:LEU100L 4.9 35.9 1.0 CZ L:TYR36 4.9 29.1 1.0 CA L:LEU97 4.9 33.0 1.0 CA L:PHE98 5.0 29.6 1.0

Fluorine binding site 2 out of 2 in the Ticagrelor Antidote Candidate MEDI2452 in Complex with Ticagrelor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ticagrelor Antidote Candidate MEDI2452 in Complex with Ticagrelor within 5.0Å range: probe atom residue distance (Å) B Occ L:F1210 b:39.6 occ:1.00 F20 L:TIQ1210 0.0 39.6 1.0 C19 L:TIQ1210 1.3 35.9 1.0 C17 L:TIQ1210 2.3 38.0 1.0 C21 L:TIQ1210 2.3 33.0 1.0 F18 L:TIQ1210 2.7 39.8 1.0 CD1 H:TRP47 3.1 28.2 1.0 C16 L:TIQ1210 3.6 35.8 1.0 C14 L:TIQ1210 3.6 31.1 1.0 CG H:TRP47 3.8 25.5 1.0 NE1 H:TRP47 3.8 27.9 1.0 CA L:GLY96 3.8 31.2 1.0 CE2 L:PHE98 3.9 31.8 1.0 CZ L:PHE98 3.9 30.2 1.0 C15 L:TIQ1210 4.1 33.0 1.0 CD1 H:LEU100L 4.1 35.9 1.0 CB H:TRP47 4.2 25.2 1.0 O L:THR90 4.3 39.1 1.0 C L:GLY96 4.4 34.6 1.0 N L:LEU97 4.4 32.9 1.0 CD2 H:HIS35 4.6 35.1 1.0 CE3 L:TRP91 4.6 29.0 1.0 CD2 L:PHE98 4.7 29.1 1.0 CG H:LEU100L 4.7 34.7 1.0 CE2 H:TRP47 4.7 28.7 1.0 CE1 L:PHE98 4.7 30.4 1.0 CD2 H:TRP47 4.7 24.9 1.0 C12 L:TIQ1210 4.9 27.8 1.0 CZ3 L:TRP91 4.9 30.8 1.0 N L:GLY96 5.0 31.9 1.0

A.Buchanan, P.Newton, S.Pehrsson, T.Inghardt, T.Antonsson, P.Svensson, T.Sjogren, L.Oster, A.Janefeldt, A.Sandinge, F.Keyes, M.Austin, J.Spooner, P.Gennemark, M.Penney, G.Howells, T.Vaughan, S.Nylander. Structural and Functional Characterisation of A Specific Antidote For Ticagrelor. Blood 2015.
ISSN: ESSN 1528-0020
PubMed: 25788700
DOI: 10.1182/BLOOD-2015-01-622928