Manganese in PDB 3nbp: Hiv-1 Reverse Transcriptase with Aminopyrimidine Inhibitor 2

All present enzymatic activity of Hiv-1 Reverse Transcriptase with Aminopyrimidine Inhibitor 2:
2.7.7.49; 2.7.7.7; 3.1.26.13;

The structure of Hiv-1 Reverse Transcriptase with Aminopyrimidine Inhibitor 2, PDB code: 3nbp was solved by S.F.Harris, A.G.Villasenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.14 / 2.95
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.686, 152.869, 154.464, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.4

The binding sites of Manganese atom in the Hiv-1 Reverse Transcriptase with Aminopyrimidine Inhibitor 2 (pdb code 3nbp). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Hiv-1 Reverse Transcriptase with Aminopyrimidine Inhibitor 2, PDB code: 3nbp:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Hiv-1 Reverse Transcriptase with Aminopyrimidine Inhibitor 2


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Hiv-1 Reverse Transcriptase with Aminopyrimidine Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn601 b:0.0 occ:1.00 OE1 A:GLU478 2.0 0.2 1.0 CD A:GLU478 2.9 0.0 1.0 OD2 A:ASP498 3.1 87.7 1.0 O A:VAL442 3.1 78.1 1.0 OE2 A:GLU478 3.1 83.8 1.0 OG1 A:THR497 3.3 75.5 1.0 N A:ASP498 3.3 69.8 1.0 CG A:ASP498 3.3 85.9 1.0 CA A:ASP443 3.3 79.4 1.0 OD1 A:ASP498 3.6 88.2 1.0 C A:VAL442 3.7 78.4 1.0 N A:ASP443 3.8 78.0 1.0 OD1 A:ASP443 3.8 0.4 1.0 N A:SER499 4.1 69.3 1.0 CA A:THR497 4.1 68.8 1.0 CA A:ASP498 4.1 70.0 1.0 CB A:ASP498 4.1 72.2 1.0 C A:THR497 4.2 72.5 1.0 CB A:ASP443 4.2 81.8 1.0 CB A:THR497 4.2 76.5 1.0 C A:ASP443 4.3 85.4 1.0 CG A:GLU478 4.3 89.1 1.0 CG A:ASP443 4.3 98.7 1.0 C A:ASP498 4.4 73.7 1.0 N A:GLY444 4.4 84.8 1.0 CG2 A:VAL442 4.5 73.1 1.0 CB A:SER499 4.6 72.3 1.0 CB A:GLU478 4.9 80.8 1.0 MN A:MN602 4.9 0.0 1.0 CA A:VAL442 4.9 69.6 1.0 CA A:SER499 4.9 69.2 1.0

Manganese binding site 2 out of 2 in the Hiv-1 Reverse Transcriptase with Aminopyrimidine Inhibitor 2


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Hiv-1 Reverse Transcriptase with Aminopyrimidine Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn602 b:0.0 occ:1.00 OE2 A:GLU478 2.3 83.8 1.0 OD1 A:ASP443 2.8 0.4 1.0 CD A:GLU478 3.5 0.0 1.0 OD2 A:ASP498 3.7 87.7 1.0 CG A:ASP443 3.9 98.7 1.0 OD1 A:ASP498 4.2 88.2 1.0 CG A:GLU478 4.2 89.1 1.0 O A:GLY444 4.2 94.4 1.0 CG A:ASP498 4.4 85.9 1.0 OD2 A:ASP443 4.4 0.7 1.0 C A:GLY444 4.4 94.3 1.0 N A:GLY444 4.4 84.8 1.0 OE1 A:GLU478 4.5 0.2 1.0 N A:ALA445 4.5 93.1 1.0 CA A:ALA445 4.6 94.0 1.0 CB A:ALA445 4.8 94.8 1.0 MN A:MN601 4.9 0.0 1.0

D.J.Kertesz, C.Brotherton-Pleiss, M.Yang, Z.Wang, X.Lin, Z.Qiu, D.R.Hirschfeld, S.Gleason, T.Mirzadegan, P.W.Dunten, S.F.Harris, A.G.Villasenor, J.Q.Hang, G.M.Heilek, K.Klumpp. Discovery of Piperidin-4-Yl-Aminopyrimidines As Hiv-1 Reverse Transcriptase Inhibitors. N-Benzyl Derivatives with Broad Potency Against Resistant Mutant Viruses. Bioorg.Med.Chem.Lett. V. 20 4215 2010.
ISSN: ISSN 0960-894X
PubMed: 20538456
DOI: 10.1016/J.BMCL.2010.05.040