Magnesium in PDB 7so3: Crystal Structure of Hiv-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-Cyanovinyl)-2,6-Dimethylphenyl) Amino)-6-(3-Morpholinopropoxy)-1,3,5-Triazin-2-Yl)Amino)Benzonitrile (JLJ564)

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-Cyanovinyl)-2,6-Dimethylphenyl) Amino)-6-(3-Morpholinopropoxy)-1,3,5-Triazin-2-Yl)Amino)Benzonitrile (JLJ564)

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-Cyanovinyl)-2,6-Dimethylphenyl) Amino)-6-(3-Morpholinopropoxy)-1,3,5-Triazin-2-Yl)Amino)Benzonitrile (JLJ564):
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-Cyanovinyl)-2,6-Dimethylphenyl) Amino)-6-(3-Morpholinopropoxy)-1,3,5-Triazin-2-Yl)Amino)Benzonitrile (JLJ564), PDB code: 7so3 was solved by 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) 43.12 / 2.77
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 162.597, 73.87, 108.435, 90, 101.56, 90
R / Rfree (%) 22.3 / 27.2

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Hiv-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-Cyanovinyl)-2,6-Dimethylphenyl) Amino)-6-(3-Morpholinopropoxy)-1,3,5-Triazin-2-Yl)Amino)Benzonitrile (JLJ564) (pdb code 7so3). 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 K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-Cyanovinyl)-2,6-Dimethylphenyl) Amino)-6-(3-Morpholinopropoxy)-1,3,5-Triazin-2-Yl)Amino)Benzonitrile (JLJ564), PDB code: 7so3:

Magnesium binding site 1 out of 1 in 7so3

Go back to Magnesium Binding Sites List in 7so3
Magnesium binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-Cyanovinyl)-2,6-Dimethylphenyl) Amino)-6-(3-Morpholinopropoxy)-1,3,5-Triazin-2-Yl)Amino)Benzonitrile (JLJ564)


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 K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-Cyanovinyl)-2,6-Dimethylphenyl) Amino)-6-(3-Morpholinopropoxy)-1,3,5-Triazin-2-Yl)Amino)Benzonitrile (JLJ564) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg602

b:58.1
occ:1.00
 OD1 A:ASP443 2.0 63.8 1.0
OD1 A:ASP498 2.1 51.9 1.0
OE2 A:GLU478 2.7 75.2 1.0
CG A:ASP498 2.9 54.1 1.0
OD2 A:ASP498 2.9 65.4 1.0
CG A:ASP443 3.1 57.7 1.0
CG A:GLU478 3.5 54.5 1.0
CD A:GLU478 3.5 71.8 1.0
OD2 A:ASP443 3.6 61.5 1.0
O A:GLY444 3.8 51.5 1.0
NE2 A:GLN547 3.8 82.4 1.0
N A:GLY444 4.2 40.7 1.0
CB A:ASP498 4.3 54.4 1.0
CB A:ASP443 4.3 51.0 1.0
CA A:ASP443 4.5 46.6 1.0
N A:SER499 4.6 43.4 1.0
C A:ASP498 4.7 48.9 1.0
OE1 A:GLU478 4.8 70.6 1.0
CD A:GLN547 4.8 85.5 1.0
OE1 A:GLN547 4.8 81.0 1.0
C A:GLY444 4.8 52.7 1.0
CB A:SER499 4.9 51.0 1.0
CA A:ASP498 4.9 50.0 1.0
N A:ASP498 4.9 49.1 1.0
C A:ASP443 4.9 46.5 1.0
CB A:GLU478 5.0 50.3 1.0
CA A:SER499 5.0 53.6 1.0

Reference:

K.M.Frey, N.Bertoletti, A.H.Chan, J.A.Ippolito, M.Bollini, K.A.Spasov, W.L.Jorgensen, K.S.Anderson. Structural Studies and Structure Activity Relationships For Novel Computationally Designed Non-Nucleoside Inhibitors and Their Interactions with Hiv-1 Reverse Transcriptase. Front Mol Biosci V. 9 05187 2022.
ISSN: ESSN 2296-889X
PubMed: 35237658
DOI: 10.3389/FMOLB.2022.805187
Page generated: Thu Oct 3 08:49:26 2024

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