Zinc in PDB 5iq6: Crystal Structure of Dengue Virus Serotype 3 Rna Dependent Rna Polymerase Bound to HEE1-2TYR, A New Pyridobenzothizole Inhibitor

The structure of Crystal Structure of Dengue Virus Serotype 3 Rna Dependent Rna Polymerase Bound to HEE1-2TYR, A New Pyridobenzothizole Inhibitor, PDB code: 5iq6 was solved by D.Tarantino, E.Mastrangelo, M.Milani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.00 / 3.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	162.000, 180.900, 58.100, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 26.1

The binding sites of Zinc atom in the Crystal Structure of Dengue Virus Serotype 3 Rna Dependent Rna Polymerase Bound to HEE1-2TYR, A New Pyridobenzothizole Inhibitor (pdb code 5iq6). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Dengue Virus Serotype 3 Rna Dependent Rna Polymerase Bound to HEE1-2TYR, A New Pyridobenzothizole Inhibitor, PDB code: 5iq6:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Dengue Virus Serotype 3 Rna Dependent Rna Polymerase Bound to HEE1-2TYR, A New Pyridobenzothizole Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Dengue Virus Serotype 3 Rna Dependent Rna Polymerase Bound to HEE1-2TYR, A New Pyridobenzothizole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:49.3 occ:1.00 SG A:CYS728 2.2 48.4 1.0 NE2 A:HIS714 2.2 39.9 1.0 NE2 A:HIS712 2.3 53.1 1.0 SG A:CYS847 2.3 44.0 1.0 CB A:CYS728 2.9 44.4 1.0 CE1 A:HIS712 3.0 51.8 1.0 CD2 A:HIS714 3.0 39.9 1.0 CD2 A:HIS712 3.3 51.0 1.0 CE1 A:HIS714 3.4 42.6 1.0 CB A:CYS847 3.4 46.3 1.0 ND1 A:HIS712 4.0 50.2 1.0 CG A:HIS714 4.2 40.5 1.0 CA A:CYS728 4.2 42.3 1.0 CG A:HIS712 4.2 49.0 1.0 CD1 A:LEU839 4.3 51.4 1.0 ND1 A:HIS714 4.3 42.1 1.0 C A:CYS728 4.4 40.6 1.0 N A:ARG729 4.4 40.6 1.0 CA A:CYS847 4.8 46.0 1.0 NH2 A:ARG769 4.8 41.7 1.0 O A:CYS728 4.9 39.9 1.0 O A:GLU843 5.0 50.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Dengue Virus Serotype 3 Rna Dependent Rna Polymerase Bound to HEE1-2TYR, A New Pyridobenzothizole Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Dengue Virus Serotype 3 Rna Dependent Rna Polymerase Bound to HEE1-2TYR, A New Pyridobenzothizole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:69.8 occ:1.00 SG A:CYS449 1.9 75.5 1.0 NE2 A:HIS441 2.2 54.5 1.0 SG A:CYS446 2.2 58.6 1.0 OE1 A:GLU437 2.4 74.8 1.0 CB A:CYS449 2.8 79.6 1.0 CE1 A:HIS441 2.9 58.1 1.0 CD A:GLU437 3.0 66.7 1.0 CG A:GLU437 3.3 64.8 1.0 CD2 A:HIS441 3.3 56.3 1.0 N A:CYS449 3.4 77.8 1.0 CA A:CYS449 3.7 81.7 1.0 CB A:CYS446 3.7 61.6 1.0 OE2 A:GLU437 4.0 64.3 1.0 ND1 A:HIS441 4.1 59.0 1.0 CA A:CYS446 4.2 62.4 1.0 CG A:HIS441 4.3 58.6 1.0 N A:SER448 4.3 69.6 1.0 N A:GLY447 4.3 63.1 1.0 C A:SER448 4.5 75.1 1.0 C A:CYS446 4.6 63.7 1.0 CD1 A:LEU483 4.6 48.7 1.0 OG A:SER448 4.8 73.9 1.0 CB A:GLU437 4.8 63.1 1.0 C A:CYS449 4.9 87.0 1.0 CG2 A:THR571 4.9 71.9 1.0 CA A:SER448 4.9 73.0 1.0

D.Tarantino, R.Cannalire, E.Mastrangelo, R.Croci, G.Querat, M.L.Barreca, M.Bolognesi, G.Manfroni, V.Cecchetti, M.Milani. Targeting Flavivirus Rna Dependent Rna Polymerase Through A Pyridobenzothiazole Inhibitor. Antiviral Res. V. 134 226 2016.
ISSN: ISSN 0166-3542
PubMed: 27649989
DOI: 10.1016/J.ANTIVIRAL.2016.09.007