Magnesium in PDB 7t9h: Hiv Integrase in Complex with Compound-15

The structure of Hiv Integrase in Complex with Compound-15, PDB code: 7t9h was solved by J.A.Khan, H.Lewis, K.Kish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.34 / 2.53
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	49.885, 49.885, 226.385, 90, 90, 120
R / Rfree (%)	22.8 / 27.3

The binding sites of Magnesium atom in the Hiv Integrase in Complex with Compound-15 (pdb code 7t9h). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Hiv Integrase in Complex with Compound-15, PDB code: 7t9h:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Hiv Integrase in Complex with Compound-15


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Hiv Integrase in Complex with Compound-15 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:67.7 occ:1.00 OD1 A:ASP64 2.1 64.6 1.0 O A:HOH401 2.2 46.0 1.0 OD2 A:ASP116 2.2 63.3 1.0 CG A:ASP64 3.1 62.3 1.0 OD2 A:ASP64 3.3 64.0 1.0 CG A:ASP116 3.4 60.9 1.0 OD1 A:ASP116 3.9 60.4 1.0 O A:HOH403 3.9 53.0 1.0 O A:CYS65 4.3 59.3 1.0 CB A:ASP64 4.5 57.8 1.0 CB A:PRO142 4.5 56.1 1.0 O A:HOH402 4.5 44.0 1.0 N A:CYS65 4.5 56.4 1.0 CB A:ASP116 4.6 57.8 1.0 OH A:TYR143 4.7 58.1 1.0 CZ A:TYR143 4.9 57.2 1.0 NE2 A:GLN148 4.9 64.8 1.0

Magnesium binding site 2 out of 2 in the Hiv Integrase in Complex with Compound-15


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Hiv Integrase in Complex with Compound-15 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg301 b:73.2 occ:1.00 O B:HOH402 2.4 73.4 1.0 OD2 B:ASP116 2.6 79.1 1.0 OD1 B:ASP64 2.9 73.7 1.0 CG B:ASP116 3.6 77.1 1.0 CG B:ASP64 3.9 73.4 1.0 OD1 B:ASP116 4.0 78.9 1.0 OD2 B:ASP64 4.1 76.3 1.0 O B:CYS65 4.6 68.8 1.0 CB B:ASP116 4.8 70.7 1.0 N B:CYS65 5.0 66.4 1.0

B.N.Naidu, M.Patel, B.Mcauliffe, B.Ding, C.Cianci, J.Simmermacher, S.Jenkins, D.D.Parker, P.Sivaprakasam, J.A.Khan, K.Kish, H.Lewis, U.Hanumegowda, M.Krystal, N.A.Meanwell, J.F.Kadow. Design, Synthesis, and Preclinical Profiling of GSK3739936 (Bms-986180), An Allosteric Inhibitor of Hiv-1 Integrase with Broad-Spectrum Activity Toward 124/125 Polymorphs. J.Med.Chem. V. 65 4949 2022.
ISSN: ISSN 0022-2623
PubMed: 35235334
DOI: 10.1021/ACS.JMEDCHEM.1C02169