Magnesium in PDB 6dtw: Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578

All present enzymatic activity of Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

The structure of Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578, PDB code: 6dtw was solved by T.Sasaki, Z.T.K.Gannam, K.S.Anderson, W.L.Jorgensen, W.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.90 / 2.74
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	162.289, 73.899, 108.249, 90.00, 99.50, 90.00
R / Rfree (%)	24.2 / 28.4

The structure of Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Magnesium atom in the Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578 (pdb code 6dtw). 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 Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578, PDB code: 6dtw:

Magnesium binding site 1 out of 1 in the Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Hiv-1 Reverse Transcriptase Y181C Mutant in Complex with Jlj 578 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:85.4 occ:1.00 OD1 A:ASP498 2.7 91.0 1.0 OD1 A:ASP443 2.7 78.3 1.0 O A:GLY444 3.2 59.6 1.0 OD2 A:ASP498 3.3 72.9 1.0 CG A:GLU478 3.3 63.7 1.0 CG A:ASP498 3.3 72.3 1.0 CG A:ASP443 3.4 81.7 1.0 N A:GLY444 3.7 54.2 1.0 OE2 A:GLU478 3.7 80.6 1.0 CD A:GLU478 3.8 73.9 1.0 OD2 A:ASP443 3.9 96.3 1.0 NE2 A:GLN547 4.1 0.3 1.0 C A:GLY444 4.2 60.0 1.0 CA A:ASP443 4.3 56.8 1.0 CB A:ASP443 4.5 71.4 1.0 OE1 A:GLN547 4.5 0.9 1.0 C A:ASP443 4.5 57.4 1.0 CA A:GLY444 4.5 63.4 1.0 CB A:GLU478 4.6 59.4 1.0 CD A:GLN547 4.7 1.0 1.0 CB A:ASP498 4.8 61.2 1.0 OE1 A:GLU478 4.8 70.2 1.0 N A:SER499 5.0 49.8 1.0 C A:ASP498 5.0 56.7 1.0

T.Sasaki, Z.T.K.Gannam, S.N.Kudalkar, K.M.Frey, W.G.Lee, K.A.Spasov, W.L.Jorgensen, K.S.Anderson. Molecular and Cellular Studies Evaluating A Potent 2-Cyanoindolizine Catechol Diether Nnrti Targeting Wildtype and Y181C Mutant Hiv-1 Reverse Transcriptase. Bioorg.Med.Chem.Lett. V. 29 2182 2019.
ISSN: ESSN 1464-3405
PubMed: 31281023
DOI: 10.1016/J.BMCL.2019.06.047