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Magnesium in PDB 4g1q: Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Rilpivirine (TMC278, Edurant), A Non-Nucleoside Rt-Inhibiting Drug

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Rilpivirine (TMC278, Edurant), A Non-Nucleoside Rt-Inhibiting Drug

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Rilpivirine (TMC278, Edurant), A Non-Nucleoside Rt-Inhibiting Drug:
2.7.7.49; 2.7.7.7; 3.1.26.13;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Rilpivirine (TMC278, Edurant), A Non-Nucleoside Rt-Inhibiting Drug, PDB code: 4g1q was solved by J.D.Bauman, D.Patel, K.Das, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.85 / 1.51
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 162.713, 72.517, 109.514, 90.00, 100.84, 90.00
R / Rfree (%) 15.4 / 19.3

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Rilpivirine (TMC278, Edurant), A Non-Nucleoside Rt-Inhibiting Drug (pdb code 4g1q). 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 (Rt) in Complex with Rilpivirine (TMC278, Edurant), A Non-Nucleoside Rt-Inhibiting Drug, PDB code: 4g1q:

Magnesium binding site 1 out of 1 in 4g1q

Go back to Magnesium Binding Sites List in 4g1q
Magnesium binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Rilpivirine (TMC278, Edurant), A Non-Nucleoside Rt-Inhibiting Drug


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 (Rt) in Complex with Rilpivirine (TMC278, Edurant), A Non-Nucleoside Rt-Inhibiting Drug within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg608

b:42.1
occ:1.00
 OD1 A:ASP549 2.0 35.5 1.0
O A:HOH1130 2.1 38.1 1.0
O A:HOH1131 2.1 40.5 1.0
O A:HOH1155 2.2 44.1 1.0
OD2 A:ASP443 2.2 33.4 1.0
O A:HOH1092 2.3 36.6 1.0
CG A:ASP549 3.1 34.6 1.0
CG A:ASP443 3.2 27.6 1.0
HB2 A:ASP549 3.3 36.6 1.0
OD1 A:ASP443 3.3 32.7 1.0
CB A:ASP549 3.7 30.5 1.0
HA A:ASP549 3.7 37.7 1.0
OD2 A:ASP498 3.9 26.9 1.0
HE1 A:HIS539 4.1 58.5 1.0
OD2 A:ASP549 4.2 36.8 1.0
CA A:ASP549 4.3 31.4 1.0
HG A:SER553 4.3 68.7 1.0
O A:HOH762 4.4 33.1 1.0
OG A:SER553 4.4 57.2 1.0
O A:GLY444 4.4 29.3 1.0
HE2 A:HIS539 4.4 59.6 1.0
O A:HOH1016 4.4 45.4 1.0
O A:HOH794 4.4 51.5 1.0
CE1 A:HIS539 4.5 48.7 1.0
HB2 A:ALA445 4.5 40.3 1.0
HB1 A:ALA538 4.5 32.9 1.0
HB3 A:ASP549 4.5 36.6 1.0
OD1 A:ASP498 4.6 27.4 1.0
NE2 A:HIS539 4.6 49.6 1.0
CB A:ASP443 4.6 26.0 1.0
CG A:ASP498 4.6 22.9 1.0
HB3 A:ASP443 4.8 31.2 1.0
H A:GLY444 4.8 25.9 1.0
HG23 A:VAL552 4.8 38.6 1.0
HB2 A:ASP443 4.9 31.2 1.0
HG21 A:VAL552 4.9 38.6 1.0
HB2 A:ALA538 5.0 32.9 1.0

Reference:

D.G.Kuroda, J.D.Bauman, J.R.Challa, D.Patel, T.Troxler, K.Das, E.Arnold, R.M.Hochstrasser. Snapshot of the Equilibrium Dynamics of A Drug Bound to Hiv-1 Reverse Transcriptase. Nat Chem V. 5 174 2013.
ISSN: ESSN 1755-4349
PubMed: 23422558
DOI: 10.1038/NCHEM.1559
Page generated: Mon Aug 11 13:06:41 2025

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