Atomistry » Magnesium » PDB 5iwx-5j2n » 5j1e
Atomistry »
  Magnesium »
    PDB 5iwx-5j2n »
      5j1e »

Magnesium in PDB 5j1e: Crystal Structure of A Hydroxypyridone Carboxylic Acid Active-Site Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase

Enzymatic activity of Crystal Structure of A Hydroxypyridone Carboxylic Acid Active-Site Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase

All present enzymatic activity of Crystal Structure of A Hydroxypyridone Carboxylic Acid Active-Site Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase:
2.7.7.49; 2.7.7.7; 3.1.26.4;

Protein crystallography data

The structure of Crystal Structure of A Hydroxypyridone Carboxylic Acid Active-Site Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase, PDB code: 5j1e 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) 63.77 / 2.90
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 69.070, 89.310, 108.220, 105.47, 92.69, 110.80
R / Rfree (%) 25.4 / 29.5

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of A Hydroxypyridone Carboxylic Acid Active-Site Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase (pdb code 5j1e). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of A Hydroxypyridone Carboxylic Acid Active-Site Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase, PDB code: 5j1e:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 5j1e

Go back to Magnesium Binding Sites List in 5j1e
Magnesium binding site 1 out of 3 in the Crystal Structure of A Hydroxypyridone Carboxylic Acid Active-Site Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase


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 A Hydroxypyridone Carboxylic Acid Active-Site Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg601

b:0.2
occ:1.00
OD2 A:ASP443 2.1 68.0 1.0
OD1 A:ASP443 2.1 63.0 1.0
OD2 A:ASP498 2.1 84.0 1.0
CG A:ASP443 2.3 61.8 1.0
CG A:ASP498 3.1 80.3 1.0
OD1 A:ASP498 3.4 88.3 1.0
OD1 A:ASP549 3.5 0.6 1.0
CB A:ASP443 3.8 59.2 1.0
OE2 A:GLU478 3.8 79.0 1.0
CG A:ASP549 4.4 0.0 1.0
CB A:ASP549 4.4 97.2 1.0
O A:GLY444 4.4 58.9 1.0
OD1 A:ASN545 4.4 64.8 1.0
CB A:ASP498 4.4 70.4 1.0
CA A:ASP443 4.7 53.8 1.0
CD A:GLU478 4.8 77.7 1.0
N A:GLY444 4.9 52.2 1.0
OE1 A:GLU478 4.9 76.1 1.0
CB A:ALA538 5.0 83.5 1.0
CA A:ASP549 5.0 91.0 1.0

Magnesium binding site 2 out of 3 in 5j1e

Go back to Magnesium Binding Sites List in 5j1e
Magnesium binding site 2 out of 3 in the Crystal Structure of A Hydroxypyridone Carboxylic Acid Active-Site Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of A Hydroxypyridone Carboxylic Acid Active-Site Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg601

b:66.1
occ:1.00
OE2 C:GLU478 2.1 63.1 1.0
OD2 C:ASP498 2.1 67.8 1.0
OD1 C:ASP443 2.1 63.6 1.0
OD1 C:ASP498 2.1 77.2 1.0
O05 C:6FT603 2.2 60.8 0.7
O01 C:6FT603 2.2 73.6 0.7
CG C:ASP498 2.3 69.1 1.0
CD C:GLU478 3.1 65.8 1.0
CG C:ASP443 3.2 59.7 1.0
C02 C:6FT603 3.2 73.4 0.7
C04 C:6FT603 3.3 62.9 0.7
MG C:MG602 3.3 67.5 1.0
OE1 C:GLU478 3.5 68.3 1.0
OD2 C:ASP443 3.6 58.9 1.0
C03 C:6FT603 3.7 68.9 0.7
CB C:ASP498 3.8 60.5 1.0
O C:GLY444 4.3 67.8 1.0
O06 C:6FT603 4.3 60.6 0.7
CG C:GLU478 4.4 62.2 1.0
C C:ASP498 4.4 59.4 1.0
CB C:ASP443 4.4 58.1 1.0
C27 C:6FT603 4.5 77.3 0.7
CA C:ASP498 4.6 58.3 1.0
N C:SER499 4.7 56.8 1.0
N C:GLY444 4.7 61.6 1.0
O C:ASP498 4.7 63.3 1.0
CA C:ASP443 4.8 59.8 1.0
N C:ASP498 4.8 54.9 1.0
O28 C:6FT603 4.8 81.3 0.7
CB C:ALA538 4.9 61.8 1.0
CB C:SER499 5.0 55.2 1.0

Magnesium binding site 3 out of 3 in 5j1e

Go back to Magnesium Binding Sites List in 5j1e
Magnesium binding site 3 out of 3 in the Crystal Structure of A Hydroxypyridone Carboxylic Acid Active-Site Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of A Hydroxypyridone Carboxylic Acid Active-Site Rnase H Inhibitor in Complex with Hiv Reverse Transcriptase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg602

b:67.5
occ:1.00
OD1 C:ASP549 2.1 68.8 1.0
OD2 C:ASP443 2.1 58.9 1.0
O01 C:6FT603 2.3 73.6 0.7
O28 C:6FT603 2.4 81.3 0.7
C02 C:6FT603 3.0 73.4 0.7
CG C:ASP443 3.0 59.7 1.0
C27 C:6FT603 3.1 77.3 0.7
CG C:ASP549 3.2 69.8 1.0
OD1 C:ASP443 3.2 63.6 1.0
MG C:MG601 3.3 66.1 1.0
OD2 C:ASP498 3.4 67.8 1.0
CB C:ASP549 3.7 69.8 1.0
O C:GLY444 4.2 67.8 1.0
NE2 C:HIS539 4.2 68.2 1.0
OD2 C:ASP549 4.3 67.6 1.0
CA C:ASP549 4.3 64.6 1.0
C03 C:6FT603 4.4 68.9 0.7
CB C:ASP443 4.5 58.1 1.0
CG C:ASP498 4.5 69.1 1.0
C26 C:6FT603 4.6 76.6 0.7
O05 C:6FT603 4.7 60.8 0.7
OE2 C:GLU478 4.7 63.1 1.0
CD2 C:HIS539 4.8 68.9 1.0
OD1 C:ASP498 4.9 77.2 1.0
CG2 C:VAL552 5.0 76.7 1.0

Reference:

J.Kankanala, K.A.Kirby, F.Liu, L.Miller, E.Nagy, D.J.Wilson, M.A.Parniak, S.G.Sarafianos, Z.Wang. Design, Synthesis, and Biological Evaluations of Hydroxypyridonecarboxylic Acids As Inhibitors of Hiv Reverse Transcriptase Associated Rnase H. J.Med.Chem. V. 59 5051 2016.
ISSN: ISSN 0022-2623
PubMed: 27094954
DOI: 10.1021/ACS.JMEDCHEM.6B00465
Page generated: Sun Sep 29 17:10:48 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy