Fluorine in PDB 6rz8: Crystal Structure of the Human Cysteinyl Leukotriene Receptor 2 in Complex with Ono-2080365

The structure of Crystal Structure of the Human Cysteinyl Leukotriene Receptor 2 in Complex with Ono-2080365, PDB code: 6rz8 was solved by A.Gusach, A.Luginina, E.Marin, R.L.Brouillette, E.Besserer-Offroy, J.M.Longpre, A.Ishchenko, P.Popov, T.Fujimoto, T.Maruyama, B.Stauch, M.Ergasheva, D.Romanovskaya, A.Stepko, K.Kovalev, M.Shevtsov, V.Gordeliy, G.W.Han, P.Sarret, V.Katritch, V.Borshchevskiy, A.Mishin, V.Cherezov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.92 / 2.70
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	78.440, 78.440, 172.030, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.7

The binding sites of Fluorine atom in the Crystal Structure of the Human Cysteinyl Leukotriene Receptor 2 in Complex with Ono-2080365 (pdb code 6rz8). 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 the Human Cysteinyl Leukotriene Receptor 2 in Complex with Ono-2080365, PDB code: 6rz8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Human Cysteinyl Leukotriene Receptor 2 in Complex with Ono-2080365


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 the Human Cysteinyl Leukotriene Receptor 2 in Complex with Ono-2080365 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:0.1 occ:1.00 F1 A:KNZ2001 0.0 0.1 1.0 C26 A:KNZ2001 1.4 88.9 1.0 C27 A:KNZ2001 2.3 88.1 1.0 C25 A:KNZ2001 2.4 76.8 1.0 F2 A:KNZ2001 2.7 91.6 1.0 C24 A:KNZ2001 3.6 79.3 1.0 C22 A:KNZ2001 3.6 79.0 1.0 CD1 A:LEU165 3.9 55.3 1.0 CG A:LEU165 3.9 48.6 1.0 CD2 A:LEU165 4.0 50.4 1.0 CG1 A:VAL208 4.1 73.2 1.0 C23 A:KNZ2001 4.1 80.9 1.0 OG A:SER169 4.2 65.2 1.0 CB A:SER169 4.4 51.3 1.0 O8 A:KNZ2001 4.8 60.9 1.0 CB A:VAL208 5.0 64.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Human Cysteinyl Leukotriene Receptor 2 in Complex with Ono-2080365


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 the Human Cysteinyl Leukotriene Receptor 2 in Complex with Ono-2080365 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:91.6 occ:1.00 F2 A:KNZ2001 0.0 91.6 1.0 C27 A:KNZ2001 1.3 88.1 1.0 C26 A:KNZ2001 2.4 88.9 1.0 C22 A:KNZ2001 2.4 79.0 1.0 F1 A:KNZ2001 2.7 0.1 1.0 O8 A:KNZ2001 2.9 60.9 1.0 C21 A:KNZ2001 2.9 54.5 1.0 OG A:SER169 3.2 65.2 1.0 CB A:SER169 3.2 51.3 1.0 C25 A:KNZ2001 3.6 76.8 1.0 C23 A:KNZ2001 3.6 80.9 1.0 C24 A:KNZ2001 4.1 79.3 1.0 C20 A:KNZ2001 4.3 57.0 1.0 O A:SER169 4.5 59.2 1.0 CA A:SER169 4.5 57.3 1.0 C A:SER169 4.8 64.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Human Cysteinyl Leukotriene Receptor 2 in Complex with Ono-2080365


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 the Human Cysteinyl Leukotriene Receptor 2 in Complex with Ono-2080365 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:57.8 occ:1.00 F3 A:KNZ2001 0.0 57.8 1.0 C15 A:KNZ2001 1.4 44.7 1.0 C16 A:KNZ2001 2.3 37.9 1.0 C14 A:KNZ2001 2.3 41.5 1.0 N2 A:KNZ2001 2.6 48.5 1.0 OH A:TYR119 2.8 63.3 1.0 CZ A:TYR119 2.9 56.0 1.0 C13 A:KNZ2001 2.9 52.5 1.0 CE2 A:TYR119 3.1 46.4 1.0 CD2 A:LEU198 3.2 62.7 1.0 O7 A:KNZ2001 3.6 54.2 1.0 CE1 A:TYR119 3.6 55.3 1.0 C29 A:KNZ2001 3.6 55.2 1.0 C17 A:KNZ2001 3.6 53.0 1.0 C12 A:KNZ2001 3.9 51.2 1.0 CD2 A:TYR119 3.9 43.6 1.0 O2 A:KNZ2001 3.9 76.8 1.0 C28 A:KNZ2001 4.1 42.9 1.0 O5 A:KNZ2001 4.1 59.2 1.0 C30 A:KNZ2001 4.2 52.0 1.0 CD2 A:LEU173 4.3 50.9 1.0 CD1 A:TYR119 4.3 52.8 1.0 CG A:LEU198 4.4 68.3 1.0 CG A:TYR119 4.5 55.4 1.0 CD1 A:LEU198 4.5 90.3 1.0 C1 A:KNZ2001 4.6 59.1 1.0 C2 A:KNZ2001 4.6 68.1 1.0 O6 A:KNZ2001 4.8 63.2 1.0 SD A:MET201 5.0 96.6 1.0

A.Gusach, A.Luginina, E.Marin, R.L.Brouillette, E.Besserer-Offroy, J.M.Longpre, A.Ishchenko, P.Popov, N.Patel, T.Fujimoto, T.Maruyama, B.Stauch, M.Ergasheva, D.Romanovskaia, A.Stepko, K.Kovalev, M.Shevtsov, V.Gordeliy, G.W.Han, V.Katritch, V.Borshchevskiy, P.Sarret, A.Mishin, V.Cherezov. Structural Basis of Ligand Selectivity and Disease Mutations in Cysteinyl Leukotriene Receptors. Nat Commun V. 10 5573 2019.
ISSN: ESSN 2041-1723
PubMed: 31811124
DOI: 10.1038/S41467-019-13348-2