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Magnesium in PDB 5c25: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((4-((4-Cyanophenyl)Amino)-1,3,5-Triazin-2-Yl)Amino)-5,7-Dimethyl-2- Naphthonitrile (JLJ639), A Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((4-((4-Cyanophenyl)Amino)-1,3,5-Triazin-2-Yl)Amino)-5,7-Dimethyl-2- Naphthonitrile (JLJ639), A Non-Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((4-((4-Cyanophenyl)Amino)-1,3,5-Triazin-2-Yl)Amino)-5,7-Dimethyl-2- Naphthonitrile (JLJ639), A Non-Nucleoside Inhibitor:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13; 3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((4-((4-Cyanophenyl)Amino)-1,3,5-Triazin-2-Yl)Amino)-5,7-Dimethyl-2- Naphthonitrile (JLJ639), A Non-Nucleoside Inhibitor, PDB code: 5c25 was solved by A.H.Chan, K.M.Frey, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.46 / 2.84
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 162.554, 72.969, 109.479, 90.00, 100.66, 90.00
R / Rfree (%) 21.6 / 26.3

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((4-((4-Cyanophenyl)Amino)-1,3,5-Triazin-2-Yl)Amino)-5,7-Dimethyl-2- Naphthonitrile (JLJ639), A Non-Nucleoside Inhibitor (pdb code 5c25). 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 Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((4-((4-Cyanophenyl)Amino)-1,3,5-Triazin-2-Yl)Amino)-5,7-Dimethyl-2- Naphthonitrile (JLJ639), A Non-Nucleoside Inhibitor, PDB code: 5c25:

Magnesium binding site 1 out of 1 in 5c25

Go back to Magnesium Binding Sites List in 5c25
Magnesium binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((4-((4-Cyanophenyl)Amino)-1,3,5-Triazin-2-Yl)Amino)-5,7-Dimethyl-2- Naphthonitrile (JLJ639), A Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 6- ((4-((4-Cyanophenyl)Amino)-1,3,5-Triazin-2-Yl)Amino)-5,7-Dimethyl-2- Naphthonitrile (JLJ639), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg604

b:51.4
occ:1.00
 OE1 A:GLN547 2.1 68.3 1.0
NE2 A:GLN547 2.3 60.0 1.0
CD A:GLN547 2.5 67.2 1.0
OD1 A:ASP443 2.8 36.2 1.0
OD1 A:ASP498 3.0 25.8 1.0
OD2 A:ASP443 3.3 57.3 1.0
CG A:ASP443 3.4 36.6 1.0
OD2 A:ASP498 3.4 50.3 1.0
CG A:ASP498 3.5 28.2 1.0
O A:HOH701 3.7 36.8 1.0
CG A:GLN547 4.0 68.6 1.0
CB A:ALA538 4.4 34.4 1.0
O A:GLY444 4.5 37.2 1.0
CB A:GLN547 4.7 65.4 1.0
CB A:ASP443 4.8 36.6 1.0
NE2 A:HIS539 4.9 63.5 1.0
CB A:ASP498 4.9 23.9 1.0

Reference:

W.G.Lee, K.M.Frey, R.Gallardo-Macias, K.A.Spasov, A.H.Chan, K.S.Anderson, W.L.Jorgensen. Discovery and Crystallography of Bicyclic Arylaminoazines As Potent Inhibitors of Hiv-1 Reverse Transcriptase. Bioorg.Med.Chem.Lett. V. 25 4824 2015.
ISSN: ESSN 1464-3405
PubMed: 26166629
DOI: 10.1016/J.BMCL.2015.06.074
Page generated: Sun Sep 29 01:52:35 2024

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