Manganese in PDB 6ecl: Crystal Structure of A 1,2,4-Triazole Allosteric Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase

All present enzymatic activity of Crystal Structure of A 1,2,4-Triazole Allosteric Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase:
3.1.13.2;

The structure of Crystal Structure of A 1,2,4-Triazole Allosteric Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase, PDB code: 6ecl was solved by K.A.Kirby, S.G.Sarafianos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.77 / 2.39
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	163.109, 73.409, 108.584, 90.00, 100.43, 90.00
R / Rfree (%)	18.5 / 22.9

The binding sites of Manganese atom in the Crystal Structure of A 1,2,4-Triazole Allosteric Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase (pdb code 6ecl). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of A 1,2,4-Triazole Allosteric Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase, PDB code: 6ecl:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of A 1,2,4-Triazole Allosteric Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of A 1,2,4-Triazole Allosteric Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn601 b:1.0 occ:1.00 OD1 A:ASP549 2.6 82.5 1.0 OD2 A:ASP443 2.8 82.5 1.0 MN A:MN603 2.9 0.9 1.0 O A:HOH780 2.9 0.4 1.0 OD1 A:ASP443 3.1 68.7 1.0 CG A:ASP443 3.3 67.7 1.0 OD2 A:ASP498 3.3 60.9 1.0 CG A:ASP549 3.7 87.4 1.0 CG A:ASP498 4.1 52.0 1.0 OD1 A:ASP498 4.2 56.1 1.0 CE1 A:HIS539 4.3 86.7 1.0 CB A:ASP549 4.3 80.8 1.0 O A:GLY444 4.4 46.1 1.0 NE2 A:HIS539 4.6 86.2 1.0 CB A:ALA538 4.7 47.4 1.0 OD2 A:ASP549 4.7 94.1 1.0 O A:HOH724 4.8 73.7 1.0 CB A:ASP443 4.8 52.0 1.0 CA A:ASP549 4.8 78.4 1.0 ND1 A:HIS539 4.9 78.8 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of A 1,2,4-Triazole Allosteric Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of A 1,2,4-Triazole Allosteric Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn603 b:0.9 occ:1.00 O A:HOH724 2.0 73.7 1.0 OD1 A:ASP443 2.1 68.7 1.0 OD1 A:ASP498 2.3 56.1 1.0 MN A:MN601 2.9 1.0 1.0 OD2 A:ASP498 3.1 60.9 1.0 CG A:ASP498 3.1 52.0 1.0 CG A:ASP443 3.3 67.7 1.0 O A:GLY444 3.4 46.1 1.0 OE1 A:GLU478 3.4 0.3 1.0 O A:HOH751 3.4 55.3 1.0 O A:HOH703 3.5 60.6 1.0 OD2 A:ASP443 3.8 82.5 1.0 N A:GLY444 4.1 37.9 1.0 CG A:GLU478 4.2 61.4 1.0 CD A:GLU478 4.3 90.0 1.0 CB A:ASP443 4.4 52.0 1.0 C A:GLY444 4.5 50.7 1.0 CB A:ASP498 4.6 43.5 1.0 CA A:ASP443 4.6 37.5 1.0 O A:HOH780 4.9 0.4 1.0 C A:ASP443 4.9 38.2 1.0 CA A:GLY444 4.9 44.5 1.0

K.A.Kirby, S.G.Sarafianos. Crystal Structure of A 1,2,4-Triazole Allosteric Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase To Be Published.