Zinc in PDB 6h80: Dengue-RDRP3-Inhibitor Complex Co-Crystallisation

All present enzymatic activity of Dengue-RDRP3-Inhibitor Complex Co-Crystallisation:
2.1.1.56; 2.1.1.57; 2.7.7.48; 3.4.21.91; 3.6.1.15; 3.6.4.13;

The structure of Dengue-RDRP3-Inhibitor Complex Co-Crystallisation, PDB code: 6h80 was solved by S.K.Talapatra, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.70 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	165.080, 181.250, 57.920, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 23.6

The binding sites of Zinc atom in the Dengue-RDRP3-Inhibitor Complex Co-Crystallisation (pdb code 6h80). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Dengue-RDRP3-Inhibitor Complex Co-Crystallisation, PDB code: 6h80:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Dengue-RDRP3-Inhibitor Complex Co-Crystallisation


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Dengue-RDRP3-Inhibitor Complex Co-Crystallisation within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:65.0 occ:1.00 CB A:CYS446 1.9 64.4 1.0 SG A:CYS449 1.9 65.6 1.0 CB A:CYS449 2.3 63.5 1.0 SG A:CYS446 2.4 63.6 1.0 CA A:CYS446 3.3 64.8 1.0 CA A:CYS449 3.5 69.1 1.0 N A:CYS449 3.5 70.9 1.0 CB A:GLU437 3.6 68.4 1.0 CG A:GLU437 3.6 63.9 1.0 OE1 A:GLU437 3.8 71.2 1.0 N A:GLY447 3.9 64.8 1.0 C A:CYS446 4.0 66.4 1.0 CD A:GLU437 4.1 69.5 1.0 CB A:HIS441 4.1 65.2 1.0 CG A:HIS441 4.3 59.7 1.0 N A:CYS446 4.5 60.5 1.0 N A:SER448 4.5 70.8 1.0 ND1 A:HIS441 4.5 61.5 1.0 C A:SER448 4.7 69.1 1.0 C A:CYS449 4.8 70.8 1.0 O A:LYS445 4.9 65.8 1.0 CD1 A:LEU483 4.9 66.1 1.0 CA A:GLU437 4.9 67.3 1.0 O A:CYS449 4.9 67.9 1.0 CG2 A:THR571 5.0 65.8 1.0

Zinc binding site 2 out of 2 in the Dengue-RDRP3-Inhibitor Complex Co-Crystallisation


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Dengue-RDRP3-Inhibitor Complex Co-Crystallisation within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1003 b:58.0 occ:1.00 CD2 A:HIS712 1.2 54.1 1.0 NE2 A:HIS712 1.4 54.7 1.0 NE2 A:HIS714 1.5 55.6 1.0 CD2 A:HIS714 1.9 47.4 1.0 CB A:CYS728 2.2 44.6 1.0 SG A:CYS847 2.5 60.6 1.0 CE1 A:HIS712 2.5 53.0 1.0 CG A:HIS712 2.6 51.3 1.0 CE1 A:HIS714 2.7 50.5 1.0 SG A:CYS728 2.9 53.3 1.0 ND1 A:HIS712 3.0 54.1 1.0 CG A:HIS714 3.2 50.4 1.0 CB A:CYS847 3.4 55.3 1.0 ND1 A:HIS714 3.5 58.5 1.0 CA A:CYS728 3.5 42.4 1.0 CB A:HIS712 3.9 46.5 1.0 C A:CYS728 4.1 49.4 1.0 CD1 A:LEU839 4.2 53.9 1.0 N A:CYS728 4.5 46.4 1.0 CB A:HIS714 4.5 42.3 1.0 N A:ARG729 4.6 46.0 1.0 CA A:CYS847 4.8 46.3 1.0 O A:CYS728 4.8 46.6 1.0 NH2 A:ARG769 4.9 45.5 1.0

F.Riccio, S.K.Talapatra, S.Oxenford, R.Angell, M.Mazzon, F.Kozielski. Development and Validation of Rdrp Screen, A Crystallization Screen For Viral Rna-Dependent Rna Polymerases. Biol Open V. 8 2019.
ISSN: ESSN 2046-6390
PubMed: 30602529
DOI: 10.1242/BIO.037663