Magnesium in PDB 5jjr: Dengue 3 NS5 Protein with Compound 29

The structure of Dengue 3 NS5 Protein with Compound 29, PDB code: 5jjr was solved by J.Lescar, A.El Sahili, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.30 / 1.99
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.600, 150.370, 69.140, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 22.5

The structure of Dengue 3 NS5 Protein with Compound 29 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Dengue 3 NS5 Protein with Compound 29 (pdb code 5jjr). 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 Dengue 3 NS5 Protein with Compound 29, PDB code: 5jjr:

Magnesium binding site 1 out of 1 in the Dengue 3 NS5 Protein with Compound 29


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Dengue 3 NS5 Protein with Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1006 b:19.6 occ:1.00 O A:HOH1143 1.9 17.5 1.0 O A:HOH1130 2.1 11.2 1.0 OD1 A:ASP664 2.1 29.9 1.0 O A:HOH1263 2.1 19.5 1.0 O A:HOH1221 2.2 20.9 1.0 OD1 A:ASP533 2.4 33.2 1.0 CG A:ASP664 3.2 26.9 1.0 CG A:ASP533 3.4 31.7 1.0 OD2 A:ASP664 3.6 33.9 1.0 O A:CYS665 3.9 13.7 1.0 OD2 A:ASP533 3.9 42.8 1.0 O A:PRO707 3.9 15.5 1.0 O A:ALA531 3.9 13.3 1.0 C A:ALA531 4.3 14.9 1.0 N A:CYS665 4.4 8.4 1.0 CB A:ALA531 4.5 13.8 1.0 CB A:ASP664 4.5 11.2 1.0 CB A:ASP533 4.6 19.9 1.0 C A:PRO707 4.6 16.1 1.0 CA A:ASP664 4.6 8.8 1.0 N A:ASP533 4.7 17.1 1.0 O A:HOH1451 4.7 54.4 1.0 CA A:ALA531 4.7 13.3 1.0 CA A:ASP533 4.7 17.6 1.0 C A:ASP532 4.7 16.9 1.0 O A:ASP532 4.8 16.3 1.0 CA A:PHE708 4.8 10.2 1.0 C A:CYS665 4.9 13.0 1.0 N A:ASP532 5.0 12.3 1.0

S.P.Lim, C.G.Noble, C.C.Seh, T.S.Soh, A.El Sahili, G.K.Chan, J.Lescar, R.Arora, T.Benson, S.Nilar, U.Manjunatha, K.F.Wan, H.Dong, X.Xie, P.Y.Shi, F.Yokokawa. Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling Plos Pathog. V. 12 05737 2016.
ISSN: ESSN 1553-7374
PubMed: 27500641
DOI: 10.1371/JOURNAL.PPAT.1005737