Fluorine in PDB 6ukw: Sting C-Terminal Domain Complexed with Non-Cyclic Dinucleotide Compound 10

The structure of Sting C-Terminal Domain Complexed with Non-Cyclic Dinucleotide Compound 10, PDB code: 6ukw 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)	25.39 / 1.97
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	36.440, 109.520, 59.320, 90.00, 95.81, 90.00
R / Rfree (%)	21 / 24.1

The binding sites of Fluorine atom in the Sting C-Terminal Domain Complexed with Non-Cyclic Dinucleotide Compound 10 (pdb code 6ukw). 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 10, PDB code: 6ukw:
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 10


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 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:14.0 occ:0.50 F A:QB7401 0.0 14.0 0.5 H16 B:QB7401 0.2 13.7 0.5 C17 B:QB7401 0.9 13.6 0.5 C5 A:QB7401 1.3 15.4 0.5 C18 B:QB7401 2.0 13.9 0.5 C B:QB7401 2.0 13.6 0.5 H4 A:QB7401 2.0 12.0 0.5 C4 A:QB7401 2.3 14.4 0.5 C6 A:QB7401 2.4 16.4 0.5 H1 B:QB7401 2.4 15.3 0.5 C3 A:QB7401 2.6 12.0 0.5 O B:QB7401 2.7 14.7 0.5 H5 A:QB7401 2.7 12.1 0.5 O1 A:QB7401 2.8 13.4 0.5 H6 A:QB7401 2.9 16.7 0.5 S1 B:QB7401 2.9 15.1 0.5 H13 B:QB7401 3.0 17.9 0.5 C1 B:QB7401 3.0 14.7 0.5 C7 A:QB7401 3.0 16.5 0.5 H24 A:QB7401 3.0 10.6 0.5 H B:QB7401 3.2 14.0 0.5 C27 B:QB7401 3.3 13.4 0.5 C25 B:QB7401 3.3 14.2 0.5 CD1 A:TYR163 3.3 13.0 1.0 CG A:PRO264 3.3 16.3 1.0 CA A:TYR163 3.6 11.2 1.0 O9 A:QB7401 3.6 9.7 0.5 C13 A:QB7401 3.6 16.9 0.5 C15 A:QB7401 3.6 15.0 0.5 O5 B:QB7401 3.7 17.7 0.5 C26 B:QB7401 3.7 13.1 0.5 C28 A:QB7401 3.7 10.5 0.5 C27 A:QB7401 3.8 10.1 0.5 CB A:TYR163 3.8 10.4 1.0 C16 B:QB7401 3.8 17.8 0.5 C15 B:QB7401 3.9 17.9 0.5 CD A:PRO264 3.9 11.9 1.0 CG A:TYR163 4.0 12.7 1.0 C2 A:QB7401 4.0 12.5 0.5 N A:TYR163 4.1 12.1 1.0 C14 A:QB7401 4.1 14.8 0.5 H25 A:QB7401 4.1 10.5 0.5 C A:QB7401 4.2 8.7 0.5 H15 B:QB7401 4.2 17.9 0.5 CE1 A:TYR163 4.3 13.8 1.0 C26 A:QB7401 4.3 12.7 0.5 C14 B:QB7401 4.3 18.6 0.5 C19 B:QB7401 4.3 15.7 0.5 C8 A:QB7401 4.3 17.9 0.5 C24 B:QB7401 4.3 14.5 0.5 O9 B:QB7401 4.4 11.0 0.5 H12 B:QB7401 4.4 18.4 0.5 C2 B:QB7401 4.4 14.4 0.5 H2 A:QB7401 4.4 13.0 0.5 H23 A:QB7401 4.4 12.4 0.5 O A:QB7401 4.4 9.4 0.5 C4 B:QB7401 4.5 17.6 0.5 H1 A:QB7401 4.5 11.4 0.5 O A:SER162 4.5 14.8 1.0 CB A:PRO264 4.6 12.6 1.0 OG1 A:THR263 4.6 21.6 1.0 C A:SER162 4.6 15.1 1.0 C1 A:QB7401 4.6 11.3 0.5 O5 A:QB7401 4.7 14.9 0.5 H14 B:QB7401 4.7 18.0 0.5 H26 A:QB7401 4.7 10.8 0.5 H3 A:QB7401 4.7 12.7 0.5 H4 B:QB7401 4.7 15.6 0.5 H7 A:QB7401 4.8 18.7 0.5 C A:TYR163 4.8 15.8 1.0 H23 B:QB7401 4.8 13.2 0.5 O1 B:QB7401 4.8 17.9 0.5 N A:PRO264 4.8 11.9 1.0 C3 B:QB7401 4.9 15.7 0.5 O A:LEU159 4.9 13.9 1.0 O A:TYR163 5.0 12.9 1.0 S A:QB7401 5.0 18.6 0.5 H3 B:QB7401 5.0 14.5 0.5

Fluorine binding site 2 out of 2 in the Sting C-Terminal Domain Complexed with Non-Cyclic Dinucleotide Compound 10


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 10 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:18.6 occ:0.50 F B:QB7401 0.0 18.6 0.5 H16 A:QB7401 0.7 14.1 0.5 C5 B:QB7401 1.3 19.9 0.5 C17 A:QB7401 1.4 13.9 0.5 C18 A:QB7401 2.0 15.4 0.5 H4 B:QB7401 2.3 15.6 0.5 C6 B:QB7401 2.4 19.1 0.5 C4 B:QB7401 2.4 17.6 0.5 S1 A:QB7401 2.5 16.9 0.5 C A:QB7401 2.7 8.7 0.5 H1 A:QB7401 2.7 11.4 0.5 H24 B:QB7401 2.7 9.8 0.5 O1 B:QB7401 2.8 17.9 0.5 C3 B:QB7401 2.8 15.7 0.5 H6 B:QB7401 2.8 19.3 0.5 H5 B:QB7401 2.8 15.7 0.5 C7 B:QB7401 3.0 19.6 0.5 H13 A:QB7401 3.0 15.9 0.5 CD1 B:TYR163 3.1 15.7 1.0 CG B:PRO264 3.1 20.0 1.0 H25 B:QB7401 3.1 9.7 0.5 C28 B:QB7401 3.3 9.7 0.5 O A:QB7401 3.4 9.4 0.5 C25 A:QB7401 3.4 14.4 0.5 C1 A:QB7401 3.5 11.3 0.5 O9 B:QB7401 3.5 11.0 0.5 CD B:PRO264 3.6 16.1 1.0 C13 B:QB7401 3.6 18.5 0.5 C15 B:QB7401 3.6 17.9 0.5 O5 A:QB7401 3.7 14.9 0.5 H A:QB7401 3.7 11.4 0.5 CA B:TYR163 3.8 12.8 1.0 C15 A:QB7401 3.8 15.0 0.5 C27 A:QB7401 3.8 10.1 0.5 C16 A:QB7401 3.8 15.4 0.5 CB B:TYR163 3.9 13.5 1.0 C27 B:QB7401 3.9 13.4 0.5 CG B:TYR163 3.9 14.6 1.0 CE1 B:TYR163 4.0 15.0 1.0 C19 A:QB7401 4.0 18.5 0.5 C26 A:QB7401 4.1 12.7 0.5 C14 A:QB7401 4.1 14.8 0.5 OG1 B:THR263 4.1 17.2 1.0 C14 B:QB7401 4.1 18.6 0.5 H12 A:QB7401 4.1 15.1 0.5 H23 B:QB7401 4.2 13.2 0.5 C2 B:QB7401 4.2 14.4 0.5 C26 B:QB7401 4.3 13.1 0.5 C24 A:QB7401 4.3 16.7 0.5 C8 B:QB7401 4.3 19.9 0.5 H15 A:QB7401 4.3 15.2 0.5 H26 B:QB7401 4.3 10.7 0.5 C4 A:QB7401 4.4 14.4 0.5 N B:TYR163 4.4 13.0 1.0 CB B:PRO264 4.4 17.6 1.0 N B:PRO264 4.5 14.9 1.0 H17 A:QB7401 4.5 23.1 0.5 C B:QB7401 4.6 13.6 0.5 H14 A:QB7401 4.7 16.1 0.5 O5 B:QB7401 4.7 17.7 0.5 H1 B:QB7401 4.7 15.3 0.5 H2 B:QB7401 4.7 14.8 0.5 H7 B:QB7401 4.8 18.5 0.5 O1 A:QB7401 4.8 13.4 0.5 O B:QB7401 4.8 14.7 0.5 H3 B:QB7401 4.8 14.5 0.5 C2 A:QB7401 4.9 12.5 0.5 C1 B:QB7401 4.9 14.7 0.5 C13 A:QB7401 4.9 16.9 0.5 S B:QB7401 5.0 20.1 0.5 C B:SER162 5.0 15.4 1.0 O9 A:QB7401 5.0 9.7 0.5 CA B:PRO264 5.0 15.6 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