Manganese in PDB 5uj2: Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Neta Hairpoin Loop Deletion in Complex with Gs-639476 (Diphsohate Version of Gs-9813), MN2+ and Symmetrical Primer Template 5'-Auaaauuu

The structure of Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Neta Hairpoin Loop Deletion in Complex with Gs-639476 (Diphsohate Version of Gs-9813), MN2+ and Symmetrical Primer Template 5'-Auaaauuu, PDB code: 5uj2 was solved by T.E.Edwards, D.Fox Iii, T.C.Appleby, E.Murakami, A.Rey, M.E.Mcgrath, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.90
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	141.760, 141.760, 91.110, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 22.7

The structure of Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Neta Hairpoin Loop Deletion in Complex with Gs-639476 (Diphsohate Version of Gs-9813), MN2+ and Symmetrical Primer Template 5'-Auaaauuu also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Manganese atom in the Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Neta Hairpoin Loop Deletion in Complex with Gs-639476 (Diphsohate Version of Gs-9813), MN2+ and Symmetrical Primer Template 5'-Auaaauuu (pdb code 5uj2). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Neta Hairpoin Loop Deletion in Complex with Gs-639476 (Diphsohate Version of Gs-9813), MN2+ and Symmetrical Primer Template 5'-Auaaauuu, PDB code: 5uj2:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Neta Hairpoin Loop Deletion in Complex with Gs-639476 (Diphsohate Version of Gs-9813), MN2+ and Symmetrical Primer Template 5'-Auaaauuu


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Neta Hairpoin Loop Deletion in Complex with Gs-639476 (Diphsohate Version of Gs-9813), MN2+ and Symmetrical Primer Template 5'-Auaaauuu within 5.0Å range: probe atom residue distance (Å) B Occ P:Mn601 b:46.8 occ:1.00 O P:HOH702 2.0 46.7 1.0 OD1 A:ASP319 2.0 48.9 1.0 OD1 A:ASP220 2.1 49.8 1.0 O2A P:8B4602 2.2 45.8 1.0 O3' P:U8 2.3 74.4 1.0 OD1 A:ASP318 2.3 55.0 1.0 CG A:ASP319 2.9 53.4 1.0 PA P:8B4602 3.1 46.0 1.0 CG A:ASP220 3.2 54.4 1.0 CG A:ASP318 3.2 50.4 1.0 OD2 A:ASP319 3.2 54.3 1.0 MN A:MN601 3.3 53.3 1.0 O5' P:8B4602 3.4 56.2 1.0 OD2 A:ASP318 3.4 50.3 1.0 C3' P:U8 3.5 79.1 1.0 O1A P:8B4602 3.5 48.6 1.0 OD2 A:ASP220 3.7 52.4 1.0 C5' P:8B4602 3.9 57.4 1.0 C4' P:U8 4.1 83.1 1.0 C5' P:U8 4.2 82.0 1.0 O5' P:U8 4.3 81.0 1.0 CB A:ASP319 4.3 52.8 1.0 CB A:ASP220 4.5 54.0 1.0 C A:ASP318 4.6 51.4 1.0 N A:ASP319 4.6 50.4 1.0 O3A P:8B4602 4.6 47.9 1.0 CB A:ASP318 4.6 49.0 1.0 O A:ASP318 4.7 57.3 1.0 O3B P:8B4602 4.7 46.2 1.0 CA A:ASP319 4.7 50.4 1.0 O P:HOH701 4.7 38.6 1.0 C2' P:U8 4.8 79.6 1.0

Manganese binding site 2 out of 3 in the Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Neta Hairpoin Loop Deletion in Complex with Gs-639476 (Diphsohate Version of Gs-9813), MN2+ and Symmetrical Primer Template 5'-Auaaauuu


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Neta Hairpoin Loop Deletion in Complex with Gs-639476 (Diphsohate Version of Gs-9813), MN2+ and Symmetrical Primer Template 5'-Auaaauuu within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn601 b:53.3 occ:1.00 O2A P:8B4602 2.0 45.8 1.0 OD2 A:ASP318 2.1 50.3 1.0 O3B P:8B4602 2.1 46.2 1.0 O A:THR221 2.1 63.5 1.0 O P:HOH701 2.2 38.6 1.0 OD2 A:ASP220 2.4 52.4 1.0 CG A:ASP220 3.0 54.4 1.0 OD1 A:ASP220 3.1 49.8 1.0 CG A:ASP318 3.1 50.4 1.0 PA P:8B4602 3.3 46.0 1.0 C A:THR221 3.3 59.6 1.0 MN P:MN601 3.3 46.8 1.0 PB P:8B4602 3.4 50.1 1.0 OD1 A:ASP318 3.5 55.0 1.0 N A:THR221 3.6 55.3 1.0 O3A P:8B4602 3.7 47.9 1.0 C5' P:8B4602 3.9 57.4 1.0 O5' P:8B4602 4.0 56.2 1.0 CA A:THR221 4.0 55.1 1.0 O1B P:8B4602 4.1 45.6 1.0 N A:ARG222 4.4 62.0 1.0 CB A:ASP220 4.4 54.0 1.0 N A:PHE224 4.4 53.4 1.0 CB A:PHE224 4.4 52.9 1.0 CB A:ASP318 4.4 49.0 1.0 N A:HIS223 4.5 63.5 1.0 O1A P:8B4602 4.5 48.6 1.0 C A:ASP220 4.5 53.4 1.0 O2B P:8B4602 4.6 51.7 1.0 O P:HOH702 4.6 46.7 1.0 CB A:THR221 4.6 52.4 1.0 CA A:ARG222 4.7 64.8 1.0 CA A:ASP220 4.8 53.2 1.0 C A:ARG222 4.9 64.5 1.0 O3' P:U8 4.9 74.4 1.0

Manganese binding site 3 out of 3 in the Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Neta Hairpoin Loop Deletion in Complex with Gs-639476 (Diphsohate Version of Gs-9813), MN2+ and Symmetrical Primer Template 5'-Auaaauuu


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of Hcv NS5B Genotype 2A Jfh-1 Isolate with S15G E86Q E87Q C223H V321I Mutations and DELTA8 Neta Hairpoin Loop Deletion in Complex with Gs-639476 (Diphsohate Version of Gs-9813), MN2+ and Symmetrical Primer Template 5'-Auaaauuu within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn602 b:0.7 occ:1.00 OE2 A:GLU237 2.2 65.8 1.0 ND1 A:HIS254 2.5 62.3 1.0 CD A:GLU237 3.2 64.5 1.0 CG A:HIS254 3.3 61.4 1.0 CE1 A:HIS254 3.3 66.5 1.0 OE1 A:GLU237 3.5 63.7 1.0 CB A:HIS254 3.6 58.6 1.0 NE2 A:HIS254 4.3 65.2 1.0 CD2 A:HIS254 4.3 61.1 1.0 NE2 A:GLN241 4.3 50.8 1.0 CG A:GLU237 4.5 60.1 1.0 CA A:HIS254 4.6 53.4 1.0 CG A:GLN241 4.9 51.8 1.0 CD A:GLN241 4.9 54.5 1.0

T.A.Kirschberg, S.Metobo, M.O.Clarke, V.Aktoudianakis, D.Babusis, O.Barauskas, G.Birkus, T.Butler, D.Byun, G.Chin, E.Doerffler, T.E.Edwards, M.Fenaux, R.Lee, W.Lew, M.R.Mish, E.Murakami, Y.Park, N.H.Squires, N.Tirunagari, T.Wang, M.Whitcomb, J.Xu, H.Yang, H.Ye, L.Zhang, T.C.Appleby, J.Y.Feng, A.S.Ray, A.Cho, C.U.Kim. Discovery of A 2'-Fluoro-2'-C-Methyl C-Nucleotide Hcv Polymerase Inhibitor and A Phosphoramidate Prodrug with Favorable Properties. Bioorg. Med. Chem. Lett. V. 27 1840 2017.
ISSN: ESSN 1464-3405
PubMed: 28274633
DOI: 10.1016/J.BMCL.2017.02.037