Fluorine in PDB 4be1: Pfv Intasome with Inhibitor Xz-116

The structure of Pfv Intasome with Inhibitor Xz-116, PDB code: 4be1 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)	50.92 / 2.71
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	161.030, 161.030, 123.940, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 21.3

The structure of Pfv Intasome with Inhibitor Xz-116 also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Pfv Intasome with Inhibitor Xz-116 (pdb code 4be1). 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 Pfv Intasome with Inhibitor Xz-116, PDB code: 4be1:

Fluorine binding site 1 out of 1 in the Pfv Intasome with Inhibitor Xz-116


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pfv Intasome with Inhibitor Xz-116 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1383 b:53.0 occ:1.00 FAE A:CI41383 0.0 53.0 1.0 CAN A:CI41383 1.3 45.1 1.0 CAH A:CI41383 2.3 43.0 1.0 CAP A:CI41383 2.3 43.9 1.0 CA0 A:CI41383 2.8 43.9 1.0 CL A:CI41383 2.8 49.5 1.0 CD A:GLU221 3.2 47.7 1.0 C2' D:DC16 3.3 42.0 1.0 CG A:GLU221 3.3 44.2 1.0 OAB A:CI41383 3.3 52.1 1.0 NAV A:CI41383 3.4 51.2 1.0 OE1 A:GLU221 3.5 50.9 1.0 CB A:GLU221 3.5 45.6 1.0 CB A:PRO214 3.6 44.5 1.0 CAI A:CI41383 3.6 38.9 1.0 CAK A:CI41383 3.6 42.0 1.0 OE2 A:GLU221 3.6 50.8 1.0 CAS A:CI41383 3.6 52.1 1.0 N1 D:DC16 3.8 39.7 1.0 C6 D:DC16 3.9 40.6 1.0 C1' D:DC16 4.0 41.0 1.0 CAQ A:CI41383 4.1 38.4 1.0 CG A:PRO214 4.1 43.8 1.0 C2 D:DC16 4.3 37.1 1.0 C3' D:DC16 4.4 46.7 1.0 C5 D:DC16 4.4 38.0 1.0 MG A:MG1382 4.4 53.4 1.0 CAR A:CI41383 4.6 48.2 1.0 CA A:GLU221 4.6 44.2 1.0 O2 D:DC16 4.7 41.9 1.0 N3 D:DC16 4.7 38.6 1.0 CA A:PRO214 4.8 44.0 1.0 C4 D:DC16 4.8 39.7 1.0 CAU A:CI41383 4.8 52.7 1.0 C A:PRO214 4.8 46.0 1.0 O A:PRO214 4.9 46.1 1.0 O3' D:DC16 5.0 53.7 1.0

M.Metifiot, K.Maddali, B.C.Johnson, S.Hare, S.J.Smith, X.Z.Zhao, C.Marchand, T.R.Burke, S.H.Hughes, P.Cherepanov, Y.Pommier. Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of Hiv-1 Integrase. Acs Chem.Biol. V. 8 209 2013.
ISSN: ISSN 1554-8929
PubMed: 23075516
DOI: 10.1021/CB300471N