Fluorine in PDB 3s3n: Crystal Structure of the Prototype Foamy Virus (Pfv) S217H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572)

The structure of Crystal Structure of the Prototype Foamy Virus (Pfv) S217H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572), PDB code: 3s3n was solved by S.Hare, P.Cherepanov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.16 / 2.49
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	160.050, 160.050, 123.610, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 23.2

The structure of Crystal Structure of the Prototype Foamy Virus (Pfv) S217H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572) also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of the Prototype Foamy Virus (Pfv) S217H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572) (pdb code 3s3n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Prototype Foamy Virus (Pfv) S217H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572), PDB code: 3s3n:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Prototype Foamy Virus (Pfv) S217H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572)


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 the Prototype Foamy Virus (Pfv) S217H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572) within 5.0Å range: probe atom residue distance (Å) B Occ A:F398 b:50.8 occ:1.00 FAF A:DLU398 0.0 50.8 1.0 CAT A:DLU398 1.3 44.6 1.0 CAJ A:DLU398 2.3 41.5 1.0 CAH A:DLU398 2.4 43.1 1.0 CG A:GLN215 2.9 41.5 0.5 C6 C:DG4 3.2 46.0 1.0 N1 C:DG4 3.2 45.0 1.0 CG A:GLN215 3.2 41.9 0.5 CD A:GLN215 3.4 39.7 0.5 OE1 A:GLN215 3.5 37.1 0.5 O6 C:DG4 3.5 48.0 1.0 CAU A:DLU398 3.6 41.7 1.0 CAI A:DLU398 3.7 41.3 1.0 C5 C:DG4 3.7 44.9 1.0 N4 D:DC16 3.7 46.6 1.0 C2 C:DG4 3.7 42.8 1.0 N A:GLN215 3.9 42.1 1.0 CB A:GLN215 3.9 42.8 0.5 CA A:GLN215 4.0 42.7 0.5 CA A:GLN215 4.0 42.8 0.5 C4 D:DC16 4.1 45.3 1.0 C4 C:DG4 4.1 45.3 1.0 CAV A:DLU398 4.1 41.2 1.0 N3 D:DC16 4.1 46.3 1.0 CB A:GLN215 4.1 42.8 0.5 N3 C:DG4 4.2 43.2 1.0 O C:HOH328 4.2 72.2 1.0 O C:HOH253 4.3 54.3 1.0 NE2 A:GLN215 4.3 41.6 0.5 CD A:GLN215 4.3 40.5 0.5 N2 C:DG4 4.4 37.9 1.0 NE2 A:GLN215 4.4 42.3 0.5 N7 C:DG4 4.5 43.9 1.0 C A:PRO214 4.6 42.5 1.0 FAG A:DLU398 4.6 44.8 1.0 CG A:PRO214 4.8 42.0 1.0 C5 D:DC16 4.9 44.9 1.0 N9 C:DG4 5.0 45.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Prototype Foamy Virus (Pfv) S217H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Prototype Foamy Virus (Pfv) S217H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572) within 5.0Å range: probe atom residue distance (Å) B Occ A:F398 b:44.8 occ:1.00 FAG A:DLU398 0.0 44.8 1.0 CAU A:DLU398 1.3 41.7 1.0 CAJ A:DLU398 2.3 41.5 1.0 CAV A:DLU398 2.4 41.2 1.0 CAN A:DLU398 2.9 39.4 1.0 C2' D:DC16 3.0 43.9 1.0 NAP A:DLU398 3.1 43.1 1.0 N1 D:DC16 3.2 45.7 1.0 CB A:GLU221 3.2 40.0 1.0 C6 D:DC16 3.4 44.9 1.0 CG A:GLU221 3.4 38.7 1.0 C1' D:DC16 3.5 44.0 1.0 C2 D:DC16 3.5 45.7 1.0 OE1 A:GLU221 3.6 38.3 1.0 CAT A:DLU398 3.6 44.6 1.0 CAI A:DLU398 3.6 41.3 1.0 CD A:GLU221 3.7 38.0 1.0 C5 D:DC16 3.9 44.9 1.0 OAD A:DLU398 3.9 49.1 1.0 CB A:PRO214 4.0 42.2 1.0 N3 D:DC16 4.0 46.3 1.0 O2 D:DC16 4.1 46.4 1.0 CAH A:DLU398 4.1 43.1 1.0 C4 D:DC16 4.1 45.3 1.0 C3' D:DC16 4.2 47.6 1.0 CAR A:DLU398 4.3 45.9 1.0 CA A:GLU221 4.4 40.2 1.0 CG A:PRO214 4.4 42.0 1.0 OE2 A:GLU221 4.6 38.9 1.0 FAF A:DLU398 4.6 50.8 1.0 O4' D:DC16 4.8 44.2 1.0 C A:GLU221 4.8 40.1 1.0 N2 C:DG4 4.8 37.9 1.0 MG A:MG397 4.9 46.3 1.0 O3' D:DC16 4.9 50.1 1.0 C5' D:DA17 5.0 55.1 0.5 CAZ A:DLU398 5.0 48.0 1.0 O A:GLU221 5.0 40.4 1.0

S.Hare, S.J.Smith, M.Metifiot, A.Jaxa-Chamiec, Y.Pommier, S.H.Hughes, P.Cherepanov. Structural and Functional Analyses of the Second-Generation Integrase Strand Transfer Inhibitor Dolutegravir (S/GSK1349572). Mol.Pharmacol. V. 80 565 2011.
ISSN: ISSN 0026-895X
PubMed: 21719464
DOI: 10.1124/MOL.111.073189