Bromine in PDB 4ju4: Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 22

All present enzymatic activity of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 22:
2.7.7.48; 3.4.21.98; 3.6.1.15; 3.6.4.13;

The structure of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 22, PDB code: 4ju4 was solved by R.Coulombe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	106.940, 108.050, 134.880, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 22 also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	2 atoms

The binding sites of Bromine atom in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 22 (pdb code 4ju4). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 22, PDB code: 4ju4:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 22


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:51.8 occ:1.00 BR1 A:1O3601 0.0 51.8 1.0 C3 A:1O3601 1.9 58.1 1.0 C2 A:1O3601 2.8 57.0 1.0 C4 A:1O3601 2.9 57.9 1.0 CB A:ARG422 3.7 36.0 1.0 CD1 A:LEU419 3.8 39.0 1.0 CG A:TRP528 3.9 39.5 1.0 NH1 A:ARG422 3.9 32.3 1.0 CZ A:ARG422 3.9 35.5 1.0 CD2 A:TRP528 4.0 38.0 1.0 NE A:ARG422 4.0 38.6 1.0 CD A:ARG422 4.1 37.3 1.0 O A:LEU419 4.1 38.2 1.0 CB A:TRP528 4.1 40.3 1.0 C1 A:1O3601 4.1 59.4 1.0 C5 A:1O3601 4.2 57.9 1.0 N A:MET423 4.2 37.5 1.0 CE3 A:TRP528 4.3 35.3 1.0 CD1 A:TRP528 4.3 39.8 1.0 CA A:LEU419 4.4 35.0 1.0 OH A:TYR477 4.4 36.4 1.0 CB A:MET423 4.5 39.0 1.0 CE2 A:TRP528 4.5 38.0 1.0 CG A:ARG422 4.5 36.8 1.0 NH2 A:ARG422 4.6 36.4 1.0 C6 A:1O3601 4.7 59.4 1.0 NE1 A:TRP528 4.7 39.7 1.0 C A:LEU419 4.7 35.0 1.0 CA A:MET423 4.7 37.3 1.0 C A:ARG422 4.7 37.0 1.0 CE1 A:TYR477 4.8 37.5 1.0 CA A:ARG422 4.8 36.0 1.0 CG A:LEU419 5.0 38.7 1.0 CB A:LEU419 5.0 37.4 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 22


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br601 b:85.3 occ:1.00 BR1 B:1O3601 0.0 85.3 1.0 C3 B:1O3601 1.9 85.5 1.0 C2 B:1O3601 2.9 83.8 1.0 C4 B:1O3601 2.9 84.7 1.0 CB B:ARG422 3.7 55.0 1.0 NE B:ARG422 3.8 58.5 1.0 CZ B:ARG422 3.8 58.7 1.0 CG B:TRP528 3.9 65.3 1.0 NH1 B:ARG422 3.9 56.7 1.0 CD B:ARG422 3.9 56.2 1.0 CD1 B:LEU419 4.0 51.3 1.0 O B:LEU419 4.0 51.8 1.0 CD2 B:TRP528 4.0 64.0 1.0 C1 B:1O3601 4.2 82.9 1.0 C5 B:1O3601 4.2 84.1 1.0 N B:MET423 4.2 56.9 1.0 CB B:TRP528 4.3 68.2 1.0 CD1 B:TRP528 4.3 64.6 1.0 CA B:LEU419 4.4 50.5 1.0 NH2 B:ARG422 4.4 59.0 1.0 OH B:TYR477 4.4 71.0 1.0 CE3 B:TRP528 4.4 63.1 1.0 CG B:ARG422 4.4 55.9 1.0 CE2 B:TRP528 4.5 63.1 1.0 CB B:MET423 4.5 61.0 1.0 NE1 B:TRP528 4.6 63.3 1.0 C B:LEU419 4.7 50.2 1.0 C6 B:1O3601 4.7 83.6 1.0 C B:ARG422 4.7 57.0 1.0 CA B:MET423 4.7 58.4 1.0 CA B:ARG422 4.8 56.3 1.0 CE1 B:TYR477 5.0 71.0 1.0 CB B:LEU419 5.0 50.1 1.0

T.A.Stammers, R.Coulombe, M.Duplessis, G.Fazal, A.Gagnon, M.Garneau, S.Goulet, A.Jakalian, S.Laplante, J.Rancourt, B.Thavonekham, D.Wernic, G.Kukolj, P.L.Beaulieu. Anthranilic Acid-Based Thumb Pocket 2 Hcv NS5B Polymerase Inhibitors with Sub-Micromolar Potency in the Cell-Based Replicon Assay. Bioorg.Med.Chem.Lett. V. 23 6879 2013.
ISSN: ISSN 0960-894X
PubMed: 24176401
DOI: 10.1016/J.BMCL.2013.09.102