Fluorine in PDB 6ydb: Human Wtsting in Complex with 2',2'-Difluoro-3',3'-C-Di-Gmp

The structure of Human Wtsting in Complex with 2',2'-Difluoro-3',3'-C-Di-Gmp, PDB code: 6ydb 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)	39.27 / 2.80
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.073, 111.073, 35.836, 90, 90, 90
R / Rfree (%)	20.1 / 24.5

The binding sites of Fluorine atom in the Human Wtsting in Complex with 2',2'-Difluoro-3',3'-C-Di-Gmp (pdb code 6ydb). 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 2',2'-Difluoro-3',3'-C-Di-Gmp, PDB code: 6ydb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human Wtsting in Complex with 2',2'-Difluoro-3',3'-C-Di-Gmp


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 2',2'-Difluoro-3',3'-C-Di-Gmp within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:50.8 occ:0.50 F1 A:GGF401 0.0 50.8 0.5 C2A A:GGF401 1.4 49.8 0.5 H2A A:GGF401 2.0 59.8 0.5 C3A A:GGF401 2.4 47.6 0.5 C1A A:GGF401 2.4 49.2 0.5 HB A:THR263 2.5 55.4 1.0 H1A A:GGF401 2.5 59.1 0.5 HD3 A:PRO264 2.6 58.2 1.0 O3A A:GGF401 2.7 47.8 0.5 H4A A:GGF401 2.8 56.6 0.5 C4A A:GGF401 2.9 47.2 0.5 HD1 A:TYR163 3.0 49.6 1.0 O4A A:GGF401 3.1 50.7 0.5 HE1 A:TYR163 3.1 55.1 1.0 H3A A:GGF401 3.3 57.2 0.5 CB A:THR263 3.4 46.1 1.0 HG1 A:THR263 3.5 55.1 1.0 HG3 A:PRO264 3.5 58.9 1.0 CD A:PRO264 3.5 48.5 1.0 N91 A:GGF401 3.5 48.7 0.5 OG1 A:THR263 3.7 45.9 1.0 CD1 A:TYR163 3.7 41.3 1.0 CE1 A:TYR163 3.8 45.9 1.0 O2P A:GGF401 3.8 45.7 0.5 P1 A:GGF401 3.8 46.8 0.5 CG A:PRO264 3.9 49.1 1.0 HG21 A:THR263 4.0 58.8 1.0 H A:THR263 4.1 50.2 1.0 HD2 A:PRO264 4.1 58.2 1.0 C41 A:GGF401 4.2 51.5 0.5 CG2 A:THR263 4.2 49.0 1.0 N A:PRO264 4.3 36.9 1.0 N31 A:GGF401 4.3 52.6 0.5 HG2 A:PRO264 4.3 58.9 1.0 CA A:THR263 4.4 44.1 1.0 C5A A:GGF401 4.4 47.2 0.5 HG22 A:THR263 4.4 58.8 1.0 N A:THR263 4.5 41.8 1.0 C81 A:GGF401 4.6 50.8 0.5 O1P A:GGF401 4.6 47.1 0.5 O A:HOH516 4.6 49.1 1.0 C A:THR263 4.6 37.3 1.0 H5A1 A:GGF401 4.7 56.7 0.5 HA A:TYR163 4.8 61.0 1.0 H81 A:GGF401 4.8 61.0 0.5 O A:HOH505 4.9 47.0 1.0 H5A2 A:GGF401 5.0 56.7 0.5

Fluorine binding site 2 out of 2 in the Human Wtsting in Complex with 2',2'-Difluoro-3',3'-C-Di-Gmp


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 2',2'-Difluoro-3',3'-C-Di-Gmp within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:50.8 occ:0.50 F2 A:GGF401 0.0 50.8 0.5 C2' A:GGF401 1.4 49.7 0.5 H2' A:GGF401 2.0 59.7 0.5 C3' A:GGF401 2.4 47.7 0.5 C1' A:GGF401 2.4 49.3 0.5 H1' A:GGF401 2.5 59.2 0.5 O3' A:GGF401 2.7 47.8 0.5 H4' A:GGF401 2.8 56.9 0.5 C4' A:GGF401 2.9 47.4 0.5 O A:HOH512 3.0 55.1 1.0 O4' A:GGF401 3.1 50.7 0.5 H3' A:GGF401 3.3 57.2 0.5 N9 A:GGF401 3.6 48.5 0.5 O21 A:GGF401 3.8 45.7 0.5 P11 A:GGF401 3.8 46.9 0.5 C4 A:GGF401 4.2 51.5 0.5 HH12 A:ARG238 4.2 66.1 1.0 N3 A:GGF401 4.3 52.6 0.5 C5' A:GGF401 4.4 47.3 0.5 C8 A:GGF401 4.6 50.8 0.5 O11 A:GGF401 4.6 47.1 0.5 H5'2 A:GGF401 4.7 56.8 0.5 H8 A:GGF401 4.8 61.0 0.5 HH22 A:ARG238 4.8 61.7 1.0 NH1 A:ARG238 4.9 55.0 1.0 H5'1 A:GGF401 5.0 56.8 0.5

E.Boura, M.Smola. Human Wtsting in Complex with 2',2'-Difluoro-3',3'-C-Di-Gmp To Be Published.