Magnesium in PDB 8vu9: Crystal Structure of Wild-Type Hiv-1 Reverse Transcriptase in Complex with Non-Nucleoside Inhibitor 5I3

The structure of Crystal Structure of Wild-Type Hiv-1 Reverse Transcriptase in Complex with Non-Nucleoside Inhibitor 5I3, PDB code: 8vu9 was solved by S.Rumrill, F.X.Ruiz, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.19 / 1.99
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	163.039, 72.424, 109, 90, 100.07, 90
R / Rfree (%)	20.1 / 24.4

The binding sites of Magnesium atom in the Crystal Structure of Wild-Type Hiv-1 Reverse Transcriptase in Complex with Non-Nucleoside Inhibitor 5I3 (pdb code 8vu9). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Wild-Type Hiv-1 Reverse Transcriptase in Complex with Non-Nucleoside Inhibitor 5I3, PDB code: 8vu9:

Magnesium binding site 1 out of 1 in the Crystal Structure of Wild-Type Hiv-1 Reverse Transcriptase in Complex with Non-Nucleoside Inhibitor 5I3


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Wild-Type Hiv-1 Reverse Transcriptase in Complex with Non-Nucleoside Inhibitor 5I3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg608 b:70.0 occ:1.00 O A:HOH880 1.9 55.4 1.0 O A:HOH900 2.0 63.3 1.0 O A:HOH701 2.0 58.6 1.0 O A:HOH842 2.4 66.0 1.0 OD1 A:ASP549 2.7 60.7 1.0 OD2 A:ASP443 2.7 58.8 1.0 OD1 A:ASP443 3.1 48.0 1.0 CG A:ASP443 3.3 47.3 1.0 OD2 A:ASP498 3.4 45.8 1.0 CG A:ASP549 3.7 71.7 1.0 O A:HOH771 3.9 52.5 1.0 CB A:ASP549 4.1 69.1 1.0 CG A:ASP498 4.3 45.4 1.0 O A:HOH866 4.3 68.1 1.0 OD1 A:ASP498 4.3 41.7 1.0 O A:GLY444 4.4 50.1 1.0 NE2 A:HIS539 4.5 71.4 1.0 CA A:ASP549 4.6 74.6 1.0 CB A:ALA538 4.7 50.1 1.0 O A:HOH1032 4.7 69.5 1.0 OD2 A:ASP549 4.8 70.0 1.0 CB A:ASP443 4.8 46.2 1.0 CE1 A:HIS539 4.8 68.3 1.0 O A:HOH859 4.9 51.4 1.0

Z.Wang, S.R.Rumrill, D.Kang, S.Desta, D.Feng, E.De Clercq, C.Pannecouque, C.H.Chen, E.Arnold, F.X.Ruiz, X.Liu, P.Zhan. Diarylpyrimidine-Evolved Hiv-1 Non-Nucleoside Reverse Transcriptase Inhibitors Show Improved Resistance and Pharmacokinetic Profiles Against Highly Drug-Resistant Strains To Be Published.