Fluorine in PDB 6z0z: Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp)

The structure of Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp), PDB code: 6z0z was solved by E.Boura, M.Smola, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.80 / 2.50
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	67.174, 67.174, 136.047, 90, 90, 90
R / Rfree (%)	19.1 / 22.7

The binding sites of Fluorine atom in the Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp) (pdb code 6z0z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp), PDB code: 6z0z:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:36.9 occ:0.50 F6 A:M8T401 0.0 36.9 0.5 C16 A:M8T401 1.4 38.6 0.5 H16 A:M8T401 2.0 47.4 0.5 C15 A:M8T401 2.4 36.6 0.5 C17 A:M8T401 2.4 32.2 0.5 HD3 A:PRO264 2.4 53.9 1.0 HB A:THR263 2.5 44.7 1.0 H17 A:M8T401 2.5 39.7 0.5 HD1 A:TYR163 2.6 46.5 1.0 O7 A:M8T401 2.7 42.6 0.5 H18 A:M8T401 2.8 43.3 0.5 C18 A:M8T401 2.9 35.2 0.5 HG3 A:PRO264 2.9 52.7 1.0 O5 A:M8T401 3.0 33.3 0.5 CD A:PRO264 3.3 44.0 1.0 O A:HOH541 3.3 25.1 1.0 H15 A:M8T401 3.3 45.0 0.5 HE1 A:TYR163 3.4 44.4 1.0 CD1 A:TYR163 3.4 37.8 1.0 CB A:THR263 3.5 36.3 1.0 CG A:PRO264 3.5 43.0 1.0 N6 A:M8T401 3.6 32.3 0.5 O A:M8T401 3.7 37.7 0.5 P A:M8T401 3.8 33.6 0.5 CE1 A:TYR163 3.8 36.1 1.0 HG22 A:THR263 3.9 46.3 1.0 HG2 A:PRO264 3.9 52.7 1.0 HD2 A:PRO264 4.0 53.9 1.0 N A:PRO264 4.0 38.2 1.0 N5 A:M8T401 4.1 32.5 0.5 C11 A:M8T401 4.1 35.3 0.5 CG2 A:THR263 4.1 37.7 1.0 H A:THR263 4.1 43.9 1.0 HG1 A:THR263 4.1 39.5 1.0 OG1 A:THR263 4.2 32.1 1.0 HG21 A:THR263 4.2 46.3 1.0 CA A:THR263 4.3 31.4 1.0 C19 A:M8T401 4.4 37.1 0.5 HA A:TYR163 4.4 51.4 1.0 C A:THR263 4.4 28.6 1.0 N A:THR263 4.4 35.7 1.0 O3 A:M8T401 4.5 36.4 0.5 HB2 A:TYR163 4.6 44.9 1.0 CG A:TYR163 4.6 36.4 1.0 O A:HOH572 4.6 35.5 1.0 H191 A:M8T401 4.7 45.6 0.5 C14 A:M8T401 4.7 35.7 0.5 HA A:PRO264 4.7 52.3 1.0 CB A:PRO264 4.8 40.0 1.0 CA A:PRO264 4.8 42.7 1.0 HB2 A:TYR167 4.9 38.8 1.0 H192 A:M8T401 5.0 45.6 0.5

Fluorine binding site 2 out of 2 in the Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Wtsting in Complex with 3',3'-C-(2'Fdamp-2'Fdamp) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:36.6 occ:0.50 F9 A:M8T401 0.0 36.6 0.5 C6 A:M8T401 1.4 38.3 0.5 H6 A:M8T401 2.0 47.0 0.5 C5 A:M8T401 2.4 36.6 0.5 C7 A:M8T401 2.4 32.2 0.5 H7 A:M8T401 2.5 39.7 0.5 O10 A:M8T401 2.7 41.5 0.5 H8 A:M8T401 2.8 43.2 0.5 C8 A:M8T401 2.9 35.1 0.5 O1 A:M8T401 3.1 33.3 0.5 H5 A:M8T401 3.3 45.0 0.5 N2 A:M8T401 3.6 32.3 0.5 O22 A:M8T401 3.6 37.7 0.5 P1 A:M8T401 3.8 34.0 0.5 N1 A:M8T401 4.0 32.1 0.5 C1 A:M8T401 4.1 35.3 0.5 HH12 A:ARG238 4.3 42.8 1.0 C9 A:M8T401 4.4 38.0 0.5 O4 A:M8T401 4.5 36.5 0.5 HH22 A:ARG238 4.6 40.0 1.0 H92 A:M8T401 4.7 46.7 0.5 C4 A:M8T401 4.7 35.2 0.5 O A:HOH506 4.7 33.4 1.0 H91 A:M8T401 5.0 46.7 0.5

M.Smola, O.Gutten, M.Dejmek, M.Kozisek, T.Evangelidis, Z.A.Tehrani, B.Novotna, R.Nencka, G.Birkus, L.Rulisek, E.Boura. Ligand Strain and Its Conformational Complexity Is A Major Factor in the Binding of Cyclic Dinucleotides to Sting Protein. Angew.Chem.Int.Ed.Engl. V. 60 10172 2021.
ISSN: ESSN 1521-3773
PubMed: 33616279
DOI: 10.1002/ANIE.202016805