Fluorine in PDB 8p01: Crystal Structure of Human Sting Ectodomain in Complex with Bi 7446, A Potent Cyclic Dinucleotide Sting Agonist with Broad-Spectrum Variant Activity For the Treatment of Cancer

The structure of Crystal Structure of Human Sting Ectodomain in Complex with Bi 7446, A Potent Cyclic Dinucleotide Sting Agonist with Broad-Spectrum Variant Activity For the Treatment of Cancer, PDB code: 8p01 was solved by H.Nar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.43 / 2.09
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.698, 77.593, 35.975, 90, 98.08, 90
R / Rfree (%)	24 / 26.2

The binding sites of Fluorine atom in the Crystal Structure of Human Sting Ectodomain in Complex with Bi 7446, A Potent Cyclic Dinucleotide Sting Agonist with Broad-Spectrum Variant Activity For the Treatment of Cancer (pdb code 8p01). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human Sting Ectodomain in Complex with Bi 7446, A Potent Cyclic Dinucleotide Sting Agonist with Broad-Spectrum Variant Activity For the Treatment of Cancer, PDB code: 8p01:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Sting Ectodomain in Complex with Bi 7446, A Potent Cyclic Dinucleotide Sting Agonist with Broad-Spectrum Variant Activity For the Treatment of Cancer


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 Human Sting Ectodomain in Complex with Bi 7446, A Potent Cyclic Dinucleotide Sting Agonist with Broad-Spectrum Variant Activity For the Treatment of Cancer within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:30.6 occ:0.50 F44 A:W78401 0.0 30.6 0.5 C23 A:W78401 1.4 31.1 0.5 H57 A:W78401 2.0 31.1 0.0 C24 A:W78401 2.4 31.5 0.5 C22 A:W78401 2.4 31.3 0.5 H58 A:W78401 2.5 31.5 0.0 O26 A:W78401 2.7 31.4 0.5 H55 A:W78401 2.8 31.4 0.0 C21 A:W78401 3.0 31.4 0.5 O25 A:W78401 3.0 31.3 0.5 H56 A:W78401 3.4 31.3 0.0 P20 A:W78401 3.4 31.5 0.5 O41 A:W78401 3.4 31.6 0.5 N27 A:W78401 3.6 32.4 0.5 S43 A:W78401 4.0 31.3 0.5 HH12 A:ARG238 4.1 43.9 0.0 N35 A:W78401 4.1 33.2 0.5 C30 A:W78401 4.2 33.0 0.5 C37 A:W78401 4.5 31.4 0.5 O A:HOH506 4.6 35.1 1.0 C28 A:W78401 4.7 32.8 0.5 HH22 A:ARG238 4.8 41.9 0.0 H63 A:W78401 4.9 31.4 0.0 O19 A:W78401 4.9 31.3 0.5 NH1 A:ARG238 5.0 42.6 1.0

C.A.Kuttruff, M.Fleck, S.Carotta, H.Arnhof, T.Bretschneider, G.Dahmann, G.Gremel, A.Grube, S.Handschuh, A.Heimann, M.H.Hofmann, M.A.Impagnatiello, H.Nar, G.Rast, O.Schaaf, E.Schmidt, T.Oost. Discovery of Bi 7446: A Potent Cyclic Dinucleotide Sting Agonist with Broad-Spectrum Variant Activity For the Treatment of Cancer. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37450324
DOI: 10.1021/ACS.JMEDCHEM.3C00510