Magnesium in PDB 4be0: Pfv Intasome with Inhibitor Xz-115

The structure of Pfv Intasome with Inhibitor Xz-115, PDB code: 4be0 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)	39.22 / 2.68
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	160.120, 160.120, 124.050, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 21.8

The structure of Pfv Intasome with Inhibitor Xz-115 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Zinc	(Zn)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Magnesium atom in the Pfv Intasome with Inhibitor Xz-115 (pdb code 4be0). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Pfv Intasome with Inhibitor Xz-115, PDB code: 4be0:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Pfv Intasome with Inhibitor Xz-115


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Pfv Intasome with Inhibitor Xz-115 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1380 b:40.2 occ:1.00 O A:HOH2047 2.0 48.0 1.0 O A:HOH2046 2.0 43.1 1.0 OAD A:BF31382 2.1 49.0 1.0 OAC A:BF31382 2.1 52.2 1.0 OD2 A:ASP185 2.1 45.4 1.0 OD1 A:ASP128 2.3 47.2 1.0 CAN A:BF31382 2.8 52.2 1.0 CAM A:BF31382 2.9 52.7 1.0 CG A:ASP185 3.2 47.6 1.0 CG A:ASP128 3.3 47.9 1.0 OD1 A:ASP185 3.6 49.6 1.0 OD2 A:ASP128 3.7 50.5 1.0 MG A:MG1381 3.8 44.1 1.0 O A:HOH2068 4.0 58.7 1.0 CAU A:BF31382 4.2 51.2 1.0 CAI A:BF31382 4.2 48.8 1.0 N A:TYR129 4.4 41.9 1.0 O A:TYR129 4.4 47.5 1.0 CB A:ASP185 4.5 47.4 1.0 O A:HOH2048 4.5 37.1 1.0 CB A:ASP128 4.6 46.7 1.0 OE2 A:GLU221 4.7 45.0 1.0 O A:HOH2045 4.8 48.7 1.0 CA A:ASP128 4.9 43.8 1.0

Magnesium binding site 2 out of 2 in the Pfv Intasome with Inhibitor Xz-115


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Pfv Intasome with Inhibitor Xz-115 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1381 b:44.1 occ:1.00 OAB A:BF31382 2.0 47.0 1.0 OD2 A:ASP128 2.1 50.5 1.0 OE2 A:GLU221 2.1 45.0 1.0 OAD A:BF31382 2.1 49.0 1.0 O A:HOH2048 2.2 37.1 1.0 OE1 A:GLU221 2.2 41.9 1.0 CD A:GLU221 2.5 44.7 1.0 CAS A:BF31382 2.9 49.9 1.0 CAN A:BF31382 3.1 52.2 1.0 CG A:ASP128 3.1 47.9 1.0 CAU A:BF31382 3.2 51.2 1.0 OD1 A:ASP128 3.6 47.2 1.0 MG A:MG1380 3.8 40.2 1.0 ND2 A:ASN224 3.8 40.7 1.0 CG A:GLU221 4.0 43.4 1.0 O A:HOH2047 4.0 48.0 1.0 O A:HOH2068 4.1 58.7 1.0 O A:TYR129 4.1 47.5 1.0 NAV A:BF31382 4.1 52.0 1.0 CB A:ASP128 4.4 46.7 1.0 CAM A:BF31382 4.4 52.7 1.0 FAE A:BF31382 4.5 51.1 1.0 OP1 D:DA17 4.5 50.1 1.0 CAT A:BF31382 4.6 50.8 1.0 OD2 A:ASP185 4.6 45.4 1.0 CB A:GLU221 4.8 45.3 1.0 CAL A:BF31382 4.9 43.1 1.0 O3' D:DC16 4.9 48.2 1.0 OAC A:BF31382 4.9 52.2 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