Manganese in PDB 3qip: Structure of Hiv-1 Reverse Transcriptase in Complex with An Rnase H Inhibitor and Nevirapine

All present enzymatic activity of Structure of Hiv-1 Reverse Transcriptase in Complex with An Rnase H Inhibitor and Nevirapine:
2.7.7.49; 2.7.7.7; 3.1.26.13; 3.4.23.16;

The structure of Structure of Hiv-1 Reverse Transcriptase in Complex with An Rnase H Inhibitor and Nevirapine, PDB code: 3qip was solved by E.B.Lansdon, T.A.Kirschberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.35 / 2.09
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.898, 154.876, 153.079, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 26.7

The structure of Structure of Hiv-1 Reverse Transcriptase in Complex with An Rnase H Inhibitor and Nevirapine also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

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

Manganese binding site 1 out of 2 in the Structure of Hiv-1 Reverse Transcriptase in Complex with An Rnase H Inhibitor and Nevirapine


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Structure of Hiv-1 Reverse Transcriptase in Complex with An Rnase H Inhibitor and Nevirapine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn562 b:51.0 occ:1.00 O27 A:P4Y900 1.8 62.0 1.0 OD2 A:ASP443 2.1 51.5 1.0 OE2 A:GLU478 2.2 48.0 1.0 O24 A:P4Y900 2.2 56.6 1.0 OD2 A:ASP498 2.3 45.5 1.0 C23 A:P4Y900 3.0 67.2 1.0 CG A:ASP443 3.1 55.2 1.0 CD A:GLU478 3.1 55.7 1.0 CG A:ASP498 3.2 50.7 1.0 C20 A:P4Y900 3.2 63.0 1.0 OD1 A:ASP498 3.3 52.2 1.0 OE1 A:GLU478 3.5 52.6 1.0 OD1 A:ASP443 3.5 54.6 1.0 C19 A:P4Y900 3.5 65.0 1.0 MN A:MN563 3.8 59.4 1.0 O26 A:P4Y900 3.9 76.7 1.0 O A:HOH568 4.1 54.5 1.0 O A:GLY444 4.2 60.5 1.0 N A:GLY444 4.4 55.1 1.0 CB A:ASP443 4.4 49.0 1.0 CG A:GLU478 4.4 56.1 1.0 O A:HOH567 4.5 53.7 1.0 C21 A:P4Y900 4.5 73.2 1.0 CB A:ASP498 4.6 47.8 1.0 CA A:ASP443 4.7 48.1 1.0 C A:ASP498 4.7 43.2 1.0 N18 A:P4Y900 4.8 70.3 1.0 O A:ASP498 4.8 42.7 1.0 O A:HOH736 4.9 61.2 1.0 N A:SER499 4.9 40.6 1.0 O25 A:P4Y900 4.9 70.4 1.0

Manganese binding site 2 out of 2 in the Structure of Hiv-1 Reverse Transcriptase in Complex with An Rnase H Inhibitor and Nevirapine


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Structure of Hiv-1 Reverse Transcriptase in Complex with An Rnase H Inhibitor and Nevirapine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn563 b:59.4 occ:1.00 O A:HOH568 2.1 54.5 1.0 OD1 A:ASP443 2.3 54.6 1.0 OD1 A:ASP549 2.3 69.0 1.0 O A:HOH567 2.4 53.7 1.0 O24 A:P4Y900 2.5 56.6 1.0 O25 A:P4Y900 2.7 70.4 1.0 CG A:ASP443 3.3 55.2 1.0 CG A:ASP549 3.4 66.2 1.0 C20 A:P4Y900 3.4 63.0 1.0 C21 A:P4Y900 3.5 73.2 1.0 O A:HOH771 3.7 68.1 1.0 OD2 A:ASP443 3.7 51.5 1.0 CB A:ASP549 3.8 64.5 1.0 MN A:MN562 3.8 51.0 1.0 CA A:ASP549 4.1 62.5 1.0 OD1 A:ASP498 4.3 52.2 1.0 NE2 A:HIS539 4.3 70.9 1.0 O A:GLY444 4.3 60.5 1.0 O A:HOH736 4.4 61.2 1.0 O A:HOH707 4.4 57.8 1.0 OD2 A:ASP549 4.5 70.1 1.0 OG A:SER553 4.5 72.1 1.0 CB A:ASP443 4.6 49.0 1.0 C19 A:P4Y900 4.7 65.0 1.0 N22 A:P4Y900 4.8 77.2 1.0 O27 A:P4Y900 4.9 62.0 1.0 CE1 A:HIS539 4.9 70.0 1.0 O A:ASP549 5.0 63.5 1.0 C A:ASP549 5.0 64.4 1.0

E.B.Lansdon, Q.Liu, S.A.Leavitt, M.Balakrishnan, J.K.Perry, C.Lancaster-Moyer, N.Kutty, X.Liu, N.H.Squires, W.J.Watkins, T.A.Kirschberg. Structural and Binding Analysis of Pyrimidinol Carboxylic Acid and N-Hydroxy Quinazolinedione Hiv-1 Rnase H Inhibitors. Antimicrob.Agents Chemother. V. 55 2905 2011.
ISSN: ISSN 0066-4804
PubMed: 21464257
DOI: 10.1128/AAC.01594-10