Fluorine in PDB 6ukz: Sting C-Terminal Domain Complexed with Non-Cyclic Dinucleotide Compound 6

The structure of Sting C-Terminal Domain Complexed with Non-Cyclic Dinucleotide Compound 6, PDB code: 6ukz was solved by C.A.Lesburg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.25 / 1.52
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	36.440, 109.130, 59.030, 90.00, 95.41, 90.00
R / Rfree (%)	19.8 / 21.3

The binding sites of Fluorine atom in the Sting C-Terminal Domain Complexed with Non-Cyclic Dinucleotide Compound 6 (pdb code 6ukz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Sting C-Terminal Domain Complexed with Non-Cyclic Dinucleotide Compound 6, PDB code: 6ukz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Sting C-Terminal Domain Complexed with Non-Cyclic Dinucleotide Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Sting C-Terminal Domain Complexed with Non-Cyclic Dinucleotide Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:15.5 occ:0.50 F A:QBG401 0.0 15.5 0.5 C15 A:QBG401 1.3 16.6 0.5 C2 A:QBG401 1.3 15.0 0.5 C16 A:QBG401 2.2 16.9 0.5 C14 A:QBG401 2.3 16.5 0.5 C1 A:QBG401 2.3 15.0 0.5 C3 A:QBG401 2.4 15.7 0.5 O3 A:QBG401 2.7 14.6 0.5 O4 A:QBG401 2.8 17.1 0.5 C22 A:QBG401 2.9 16.8 0.5 C12 A:QBG401 2.9 14.7 0.5 C7 A:QBG401 3.0 15.6 0.5 C13 A:QBG401 3.1 17.2 0.5 CG B:PRO264 3.1 17.6 1.0 CD1 B:TYR163 3.3 16.2 1.0 O9 A:QBG401 3.4 16.1 0.5 O5 A:QBG401 3.5 15.3 0.5 C17 A:QBG401 3.5 17.2 0.5 C20 A:QBG401 3.6 16.8 0.5 C19 A:QBG401 3.6 15.0 0.5 C A:QBG401 3.6 16.2 0.5 C27 A:QBG401 3.6 17.5 0.5 C4 A:QBG401 3.6 15.3 0.5 C A:QBG401 3.6 15.3 0.5 C19 A:QBG401 3.7 14.6 0.5 CD B:PRO264 3.7 15.2 1.0 CA B:TYR163 3.9 15.7 1.0 C5 A:QBG401 3.9 15.6 0.5 CB B:TYR163 4.0 15.2 1.0 C18 A:QBG401 4.0 17.1 0.5 C18 A:QBG401 4.1 15.8 0.5 C5 A:QBG401 4.1 12.8 0.5 C13 A:QBG401 4.1 16.7 0.5 C1 A:QBG401 4.1 17.4 0.5 CG B:TYR163 4.1 15.8 1.0 C14 A:QBG401 4.2 15.7 0.5 OG1 B:THR263 4.2 16.7 1.0 C21 A:QBG401 4.2 18.3 0.5 C12 A:QBG401 4.2 18.0 0.5 CE1 B:TYR163 4.3 15.8 1.0 C6 A:QBG401 4.3 16.8 0.5 O4 A:QBG401 4.4 15.6 0.5 N B:TYR163 4.4 15.1 1.0 CB B:PRO264 4.5 17.3 1.0 O3 A:QBG401 4.5 17.1 0.5 N B:PRO264 4.6 14.5 1.0 O5 A:QBG401 4.7 15.3 0.5 O9 A:QBG401 4.7 15.2 0.5 C4 A:QBG401 4.7 16.5 0.5 O B:SER162 4.8 16.6 1.0 C17 A:QBG401 4.9 15.4 0.5 C2 A:QBG401 4.9 17.1 0.5 S1 A:QBG401 4.9 16.6 0.5 C B:SER162 4.9 15.4 1.0 C15 A:QBG401 4.9 16.2 0.5 S A:QBG401 5.0 16.4 0.5 CA B:PRO264 5.0 15.5 1.0

Fluorine binding site 2 out of 2 in the Sting C-Terminal Domain Complexed with Non-Cyclic Dinucleotide Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Sting C-Terminal Domain Complexed with Non-Cyclic Dinucleotide Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:16.9 occ:0.50 F A:QBG401 0.0 16.9 0.5 C15 A:QBG401 1.3 16.2 0.5 C2 A:QBG401 1.3 17.1 0.5 C16 A:QBG401 2.3 15.7 0.5 C14 A:QBG401 2.3 15.7 0.5 C1 A:QBG401 2.3 17.4 0.5 C3 A:QBG401 2.4 16.8 0.5 O3 A:QBG401 2.7 17.1 0.5 O4 A:QBG401 2.8 15.6 0.5 C12 A:QBG401 2.9 18.0 0.5 C22 A:QBG401 2.9 15.1 0.5 C7 A:QBG401 3.0 17.2 0.5 CG A:PRO264 3.1 17.6 1.0 C13 A:QBG401 3.1 16.7 0.5 CD1 A:TYR163 3.4 15.8 1.0 O9 A:QBG401 3.4 15.2 0.5 O5 A:QBG401 3.4 15.3 0.5 C17 A:QBG401 3.5 15.4 0.5 C A:QBG401 3.6 15.3 0.5 C19 A:QBG401 3.6 14.6 0.5 C4 A:QBG401 3.6 16.5 0.5 C A:QBG401 3.6 16.2 0.5 C20 A:QBG401 3.6 16.5 0.5 C27 A:QBG401 3.6 16.0 0.5 CD A:PRO264 3.7 15.4 1.0 C19 A:QBG401 3.7 15.0 0.5 CA A:TYR163 3.9 15.2 1.0 C5 A:QBG401 4.0 12.8 0.5 CB A:TYR163 4.0 14.5 1.0 C18 A:QBG401 4.0 15.8 0.5 C1 A:QBG401 4.1 15.0 0.5 C5 A:QBG401 4.1 15.6 0.5 C14 A:QBG401 4.1 16.5 0.5 CG A:TYR163 4.1 16.0 1.0 C13 A:QBG401 4.1 17.2 0.5 C18 A:QBG401 4.2 17.1 0.5 OG1 A:THR263 4.2 17.2 1.0 C21 A:QBG401 4.2 16.9 0.5 C12 A:QBG401 4.3 14.7 0.5 CE1 A:TYR163 4.3 15.7 1.0 C6 A:QBG401 4.3 19.4 0.5 O4 A:QBG401 4.4 17.1 0.5 N A:TYR163 4.4 14.2 1.0 CB A:PRO264 4.4 15.7 1.0 O3 A:QBG401 4.5 14.6 0.5 N A:PRO264 4.6 14.2 1.0 O5 A:QBG401 4.6 15.3 0.5 O9 A:QBG401 4.7 16.1 0.5 C4 A:QBG401 4.8 15.3 0.5 C2 A:QBG401 4.8 15.0 0.5 O A:SER162 4.9 17.1 1.0 C A:SER162 4.9 16.4 1.0 S1 A:QBG401 4.9 16.6 0.5 C15 A:QBG401 4.9 16.6 0.5 C17 A:QBG401 4.9 17.2 0.5 S A:QBG401 5.0 18.0 0.5 CA A:PRO264 5.0 13.4 1.0

B.S.Pan, S.A.Perera, J.A.Piesvaux, J.P.Presland, G.K.Schroeder, J.N.Cumming, B.W.Trotter, M.D.Altman, A.V.Buevich, B.Cash, S.Cemerski, W.Chang, Y.Chen, P.J.Dandliker, G.Feng, A.Haidle, T.Henderson, J.Jewell, I.Kariv, I.Knemeyer, J.Kopinja, B.M.Lacey, J.Laskey, C.A.Lesburg, R.Liang, B.J.Long, M.Lu, Y.Ma, E.C.Minnihan, G.O'donnell, R.Otte, L.Price, L.Rakhilina, B.Sauvagnat, S.Sharma, S.Tyagarajan, H.Woo, D.F.Wyss, S.Xu, D.J.Bennett, G.H.Addona. An Orally Available Non-Nucleotide Sting Agonist with Antitumor Activity. Science V. 369 2020.
ISSN: ESSN 1095-9203
PubMed: 32820094
DOI: 10.1126/SCIENCE.ABA6098