Fluorine in PDB 5fro: Crystal Structure of the Prototype Foamy Virus (Pfv) Intasome in Complex with Magnesium and the Insti XZ446 (Compound 4F)

The structure of Crystal Structure of the Prototype Foamy Virus (Pfv) Intasome in Complex with Magnesium and the Insti XZ446 (Compound 4F), PDB code: 5fro was solved by D.P.Maskell, V.E.Pye, P.Cherepanov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.53 / 2.67
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	159.900, 159.900, 123.770, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 20

The structure of Crystal Structure of the Prototype Foamy Virus (Pfv) Intasome in Complex with Magnesium and the Insti XZ446 (Compound 4F) also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Zinc	(Zn)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of the Prototype Foamy Virus (Pfv) Intasome in Complex with Magnesium and the Insti XZ446 (Compound 4F) (pdb code 5fro). 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) Intasome in Complex with Magnesium and the Insti XZ446 (Compound 4F), PDB code: 5fro:
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) Intasome in Complex with Magnesium and the Insti XZ446 (Compound 4F)


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) Intasome in Complex with Magnesium and the Insti XZ446 (Compound 4F) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1376 b:57.4 occ:1.00 FAG A:XXJ1376 0.0 57.4 1.0 CAY A:XXJ1376 1.3 44.1 1.0 CAL A:XXJ1376 2.4 40.7 1.0 CAQ A:XXJ1376 2.4 37.0 1.0 C6 C:DG4 3.2 49.0 1.0 N4 D:DC16 3.2 43.4 1.0 N1 C:DG4 3.2 47.5 1.0 O6 C:DG4 3.3 49.8 1.0 CG A:GLN215 3.5 49.3 0.5 C4 D:DC16 3.5 50.6 1.0 CAO A:XXJ1376 3.6 32.3 1.0 CBB A:XXJ1376 3.6 41.8 1.0 N3 D:DC16 3.6 51.2 1.0 CG A:GLN215 3.8 48.7 0.5 C5 C:DG4 3.9 49.3 1.0 CD A:GLN215 3.9 46.6 0.5 C2 C:DG4 3.9 44.1 1.0 OE1 A:GLN215 3.9 35.2 0.5 N A:GLN215 4.1 49.6 1.0 CA A:GLN215 4.1 48.1 0.5 CBC A:XXJ1376 4.1 39.2 1.0 CA A:GLN215 4.1 48.4 0.5 O C:HOH2002 4.2 56.8 1.0 C4 C:DG4 4.4 53.0 1.0 CB A:GLN215 4.4 48.2 0.5 C5 D:DC16 4.4 43.4 1.0 N3 C:DG4 4.5 43.8 1.0 N2 C:DG4 4.5 43.2 1.0 CB A:GLN215 4.5 48.6 0.5 C2 D:DC16 4.6 50.4 1.0 C A:PRO214 4.6 51.7 1.0 N7 C:DG4 4.7 43.8 1.0 CG A:PRO214 4.7 50.9 1.0 NE2 A:GLN215 4.7 55.4 0.5 FAH A:XXJ1376 4.7 50.0 1.0 O A:PRO214 4.9 50.2 1.0 CB A:PRO214 5.0 55.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Prototype Foamy Virus (Pfv) Intasome in Complex with Magnesium and the Insti XZ446 (Compound 4F)


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) Intasome in Complex with Magnesium and the Insti XZ446 (Compound 4F) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1376 b:50.0 occ:1.00 FAH A:XXJ1376 0.0 50.0 1.0 CBB A:XXJ1376 1.3 41.8 1.0 CAQ A:XXJ1376 2.4 37.0 1.0 CBC A:XXJ1376 2.4 39.2 1.0 NAW A:XXJ1376 2.8 44.3 1.0 CAT A:XXJ1376 2.8 34.3 1.0 OE1 A:GLU221 3.0 50.8 1.0 OAC A:XXJ1376 3.2 48.3 1.0 C2' D:DC16 3.2 43.7 1.0 CD A:GLU221 3.3 43.5 1.0 CG A:GLU221 3.6 45.1 1.0 CB A:GLU221 3.6 41.8 1.0 CAY A:XXJ1376 3.6 44.1 1.0 CAO A:XXJ1376 3.6 32.3 1.0 CB A:PRO214 3.7 55.2 1.0 N1 D:DC16 3.8 53.1 1.0 C6 D:DC16 3.9 55.0 1.0 C1' D:DC16 4.1 43.6 1.0 CAX A:XXJ1376 4.1 49.1 1.0 OP1 D:DA17 4.1 84.6 1.0 OE2 A:GLU221 4.1 45.6 1.0 CAL A:XXJ1376 4.1 40.7 1.0 CG A:PRO214 4.2 50.9 1.0 C2 D:DC16 4.3 50.4 1.0 CBF A:XXJ1376 4.3 54.6 1.0 MG A:MG395 4.3 44.2 1.0 C3' D:DC16 4.3 61.6 1.0 C5 D:DC16 4.4 43.4 1.0 CBE A:XXJ1376 4.7 55.0 1.0 N3 D:DC16 4.7 51.2 1.0 FAG A:XXJ1376 4.7 57.4 1.0 CA A:GLU221 4.7 44.5 1.0 O2 D:DC16 4.8 58.2 1.0 C4 D:DC16 4.8 50.6 1.0 O3' D:DC16 4.9 63.8 1.0 OAB A:XXJ1376 5.0 43.1 1.0

X.Z.Zhao, S.J.Smith, D.P.Maskell, M.Metifiot, V.E.Pye, K.Fesen, C.Marchand, Y.Pommier, P.Cherepanov, S.H.Hughes, T.R.J.Burke. Hiv-1 Integrase Strand Transfer Inhibitors with Reduced Susceptibility to Drug Resistant Mutant Integrases. Acs Chem.Biol. V. 11 1074 2016.
ISSN: ISSN 1554-8929
PubMed: 26808478
DOI: 10.1021/ACSCHEMBIO.5B00948