Magnesium in PDB 3s3o: Crystal Structure of the Prototype Foamy Virus (Pfv) N224H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572)

The structure of Crystal Structure of the Prototype Foamy Virus (Pfv) N224H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572), PDB code: 3s3o was solved by S.Hare, P.Cherepanov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.14 / 2.55
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	160.440, 160.440, 123.030, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 23

The structure of Crystal Structure of the Prototype Foamy Virus (Pfv) N224H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572) also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Magnesium atom in the Crystal Structure of the Prototype Foamy Virus (Pfv) N224H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572) (pdb code 3s3o). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of the Prototype Foamy Virus (Pfv) N224H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572), PDB code: 3s3o:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of the Prototype Foamy Virus (Pfv) N224H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572)


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 the Prototype Foamy Virus (Pfv) N224H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg396 b:35.3 occ:1.00 OD1 A:ASP185 1.9 41.0 1.0 OAE A:DLU399 1.9 35.1 1.0 OAC A:DLU399 2.0 39.3 1.0 O A:HOH499 2.1 37.0 1.0 OD1 A:ASP128 2.1 43.1 1.0 O A:HOH500 2.2 30.4 1.0 CG A:ASP185 3.0 42.1 1.0 CAS A:DLU399 3.0 39.8 1.0 CAW A:DLU399 3.0 36.2 1.0 CG A:ASP128 3.1 42.7 1.0 OD2 A:ASP185 3.4 42.5 1.0 CAY A:DLU399 3.4 38.4 1.0 OD2 A:ASP128 3.5 44.6 1.0 O A:HOH445 3.6 47.6 1.0 MG A:MG397 3.7 35.5 1.0 O A:HOH428 4.2 40.4 1.0 CAZ A:DLU399 4.3 37.2 1.0 NBC A:DLU399 4.3 40.5 1.0 CB A:ASP185 4.3 42.2 1.0 O A:HOH498 4.4 32.4 1.0 N A:TYR129 4.4 40.8 1.0 CB A:ASP128 4.4 40.2 1.0 OE2 A:GLU221 4.4 42.2 1.0 O A:TYR129 4.5 42.9 1.0 O A:HOH486 4.5 43.4 1.0 OAD A:DLU399 4.5 38.3 1.0 CA A:ASP128 4.7 40.9 1.0 CBA A:DLU399 4.7 40.0 1.0 O D:HOH336 4.8 51.3 1.0 NBD A:DLU399 4.9 38.8 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of the Prototype Foamy Virus (Pfv) N224H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572)


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 the Prototype Foamy Virus (Pfv) N224H Mutant Intasome in Complex with Magnesium and Dolutegravir (S/GSK1349572) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg397 b:35.5 occ:1.00 OAD A:DLU399 1.9 38.3 1.0 OD2 A:ASP128 2.0 44.6 1.0 OE2 A:GLU221 2.0 42.2 1.0 O A:HOH498 2.1 32.4 1.0 OE1 A:GLU221 2.1 42.3 1.0 CD A:GLU221 2.4 41.7 1.0 OAE A:DLU399 2.4 35.1 1.0 CAZ A:DLU399 2.8 37.2 1.0 CG A:ASP128 3.0 42.7 1.0 CAW A:DLU399 3.0 36.2 1.0 OD1 A:ASP128 3.4 43.1 1.0 O A:HOH445 3.7 47.6 1.0 MG A:MG396 3.7 35.3 1.0 NE2 A:HIS224 3.8 43.1 1.0 CG A:GLU221 3.9 40.4 1.0 CD2 A:HIS224 4.0 42.8 1.0 O A:HOH499 4.0 37.0 1.0 CAX A:DLU399 4.1 36.4 1.0 OP1 D:DA17 4.2 52.6 1.0 O A:TYR129 4.2 42.9 1.0 CB A:ASP128 4.3 40.2 1.0 CAY A:DLU399 4.4 38.4 1.0 NAP A:DLU399 4.5 31.0 1.0 OD1 A:ASP185 4.6 41.0 1.0 FAG A:DLU399 4.6 36.8 1.0 C2 D:DA17 4.7 78.3 1.0 CB A:GLU221 4.7 40.5 1.0 CAR A:DLU399 4.9 35.3 1.0 CA A:GLU221 5.0 40.1 1.0 OAC A:DLU399 5.0 39.3 1.0

S.Hare, S.J.Smith, M.Metifiot, A.Jaxa-Chamiec, Y.Pommier, S.H.Hughes, P.Cherepanov. Structural and Functional Analyses of the Second-Generation Integrase Strand Transfer Inhibitor Dolutegravir (S/GSK1349572). Mol.Pharmacol. V. 80 565 2011.
ISSN: ISSN 0026-895X
PubMed: 21719464
DOI: 10.1124/MOL.111.073189