Manganese in PDB 3ig1: Hiv-1 Reverse Transcriptase with the Inhibitor Beta-Thujaplicinol Bound at the Rnase H Active Site

All present enzymatic activity of Hiv-1 Reverse Transcriptase with the Inhibitor Beta-Thujaplicinol Bound at the Rnase H Active Site:
2.7.7.49;

The structure of Hiv-1 Reverse Transcriptase with the Inhibitor Beta-Thujaplicinol Bound at the Rnase H Active Site, PDB code: 3ig1 was solved by D.M.Himmel, K.A.Maegley, T.A.Pauly, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.75 / 2.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	164.057, 71.300, 108.541, 90.00, 105.13, 90.00
R / Rfree (%)	23.8 / 25.5

The binding sites of Manganese atom in the Hiv-1 Reverse Transcriptase with the Inhibitor Beta-Thujaplicinol Bound at the Rnase H Active Site (pdb code 3ig1). 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 the Inhibitor Beta-Thujaplicinol Bound at the Rnase H Active Site, PDB code: 3ig1:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Hiv-1 Reverse Transcriptase with the Inhibitor Beta-Thujaplicinol Bound at the Rnase H Active Site


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 the Inhibitor Beta-Thujaplicinol Bound at the Rnase H Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn556 b:60.6 occ:1.00 OD1 A:ASP498 2.0 67.4 1.0 O7 A:JTH1001 2.2 0.0 1.0 O1 A:JTH1001 2.3 92.8 1.0 OE2 A:GLU478 2.4 81.1 1.0 OE1 A:GLU478 2.6 70.4 1.0 OD2 A:ASP443 2.7 53.6 1.0 CD A:GLU478 2.9 71.9 1.0 CG A:ASP498 2.9 54.3 1.0 C1 A:JTH1001 3.0 0.3 1.0 C7 A:JTH1001 3.0 0.4 1.0 OD2 A:ASP498 3.1 49.8 1.0 CG A:ASP443 3.6 52.8 1.0 MN A:MN557 3.8 70.8 1.0 OD1 A:ASP443 4.1 58.9 1.0 O A:GLY444 4.2 61.4 1.0 C6 A:JTH1001 4.4 0.8 1.0 CB A:ASP498 4.4 49.8 1.0 CG A:GLU478 4.4 65.7 1.0 C2 A:JTH1001 4.4 0.7 1.0 O A:ASP498 4.5 62.3 1.0 C A:ASP498 4.5 56.1 1.0 N A:GLY444 4.6 48.8 1.0 O2 A:JTH1001 4.8 0.3 1.0 CB A:ASP443 4.8 46.1 1.0 N A:SER499 4.8 53.9 1.0 CA A:ASP443 4.9 44.5 1.0 CA A:ASP498 4.9 54.0 1.0

Manganese binding site 2 out of 2 in the Hiv-1 Reverse Transcriptase with the Inhibitor Beta-Thujaplicinol Bound at the Rnase H Active Site


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 the Inhibitor Beta-Thujaplicinol Bound at the Rnase H Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn557 b:70.8 occ:1.00 OD1 A:ASP549 2.1 68.5 1.0 O1 A:JTH1001 2.1 92.8 1.0 O2 A:JTH1001 2.3 0.3 1.0 OD1 A:ASP443 2.4 58.9 1.0 C1 A:JTH1001 3.0 0.3 1.0 C2 A:JTH1001 3.1 0.7 1.0 CG A:ASP549 3.2 72.6 1.0 CG A:ASP443 3.2 52.8 1.0 OD2 A:ASP443 3.3 53.6 1.0 CB A:ASP549 3.8 66.3 1.0 MN A:MN556 3.8 60.6 1.0 OD2 A:ASP498 3.9 49.8 1.0 OD2 A:ASP549 4.2 78.1 1.0 O A:GLY444 4.2 61.4 1.0 CA A:ASP549 4.3 62.9 1.0 C3 A:JTH1001 4.4 0.1 1.0 NE2 A:HIS539 4.4 89.2 1.0 C7 A:JTH1001 4.4 0.4 1.0 OG A:SER553 4.6 88.4 1.0 CB A:ASP443 4.7 46.1 1.0 O7 A:JTH1001 4.8 0.0 1.0 CD2 A:HIS539 4.9 81.3 1.0 CG A:ASP498 4.9 54.3 1.0

D.M.Himmel, K.A.Maegley, T.A.Pauly, J.D.Bauman, K.Das, C.Dharia, A.D.Clark, K.Ryan, M.J.Hickey, R.A.Love, S.H.Hughes, S.Bergqvist, E.Arnold. Structure of Hiv-1 Reverse Transcriptase with the Inhibitor Beta-Thujaplicinol Bound at the Rnase H Active Site. Structure V. 17 1625 2009.
ISSN: ISSN 0969-2126
PubMed: 20004166
DOI: 10.1016/J.STR.2009.09.016