Bromine in PDB 3hvo: Structure of the Genotype 2B Hcv Polymerase Bound to A Nni

All present enzymatic activity of Structure of the Genotype 2B Hcv Polymerase Bound to A Nni:
2.7.7.48;

The structure of Structure of the Genotype 2B Hcv Polymerase Bound to A Nni, PDB code: 3hvo was solved by E.H.Rydberg, A.Carfi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.84 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	153.293, 64.648, 135.714, 90.00, 89.73, 90.00
R / Rfree (%)	18.2 / 21.8

The binding sites of Bromine atom in the Structure of the Genotype 2B Hcv Polymerase Bound to A Nni (pdb code 3hvo). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of the Genotype 2B Hcv Polymerase Bound to A Nni, PDB code: 3hvo:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of the Genotype 2B Hcv Polymerase Bound to A Nni


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of the Genotype 2B Hcv Polymerase Bound to A Nni within 5.0Å range: probe atom residue distance (Å) B Occ A:Br564 b:39.5 occ:1.00 BR1 A:VGI564 0.0 39.5 1.0 C15 A:VGI564 1.9 39.2 1.0 C14 A:VGI564 2.9 37.8 1.0 C16 A:VGI564 2.9 40.2 1.0 NH1 A:ARG422 3.2 19.2 1.0 CZ A:ARG422 3.4 17.8 1.0 NE A:ARG422 3.7 17.0 1.0 CG A:TRP528 3.7 20.0 1.0 CB A:ARG422 3.8 15.9 1.0 CG A:MET423 3.8 17.2 1.0 CB A:TRP528 3.9 20.5 1.0 CD A:ARG422 3.9 17.1 1.0 CD2 A:TRP528 3.9 20.9 1.0 NH2 A:ARG422 4.0 16.7 1.0 CD1 A:TRP528 4.1 19.9 1.0 C13 A:VGI564 4.2 40.8 1.0 C17 A:VGI564 4.2 41.1 1.0 CG1 A:ILE419 4.3 16.0 1.0 CE3 A:TRP528 4.4 19.2 1.0 OH A:TYR477 4.4 16.0 1.0 CE2 A:TRP528 4.5 19.2 1.0 CG A:ARG422 4.5 16.4 1.0 CE1 A:TYR477 4.5 17.3 1.0 CA A:ILE419 4.5 14.5 1.0 SD A:MET423 4.5 19.4 1.0 NE1 A:TRP528 4.6 19.8 1.0 C18 A:VGI564 4.7 38.5 1.0 O A:LEU474 4.7 14.3 1.0 O A:ILE419 4.8 14.2 1.0 CB A:ILE419 4.9 14.7 1.0 CZ A:TYR477 4.9 15.5 1.0 N A:MET423 5.0 15.3 1.0

Bromine binding site 2 out of 2 in the Structure of the Genotype 2B Hcv Polymerase Bound to A Nni


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of the Genotype 2B Hcv Polymerase Bound to A Nni within 5.0Å range: probe atom residue distance (Å) B Occ B:Br564 b:43.0 occ:1.00 BR1 B:VGI564 0.0 43.0 1.0 C15 B:VGI564 1.9 41.4 1.0 C14 B:VGI564 2.9 39.0 1.0 C16 B:VGI564 2.9 41.1 1.0 NH1 B:ARG422 3.2 17.9 1.0 CZ B:ARG422 3.4 18.4 1.0 NE B:ARG422 3.7 16.9 1.0 CG B:MET423 3.8 17.5 1.0 CG B:TRP528 3.8 23.4 1.0 CB B:ARG422 3.9 17.4 1.0 CD B:ARG422 3.9 17.2 1.0 CB B:TRP528 4.0 24.2 1.0 CD2 B:TRP528 4.0 22.8 1.0 NH2 B:ARG422 4.1 19.2 1.0 CG1 B:ILE419 4.2 15.2 1.0 C13 B:VGI564 4.2 41.1 1.0 C17 B:VGI564 4.2 36.8 1.0 CD1 B:TRP528 4.2 22.7 1.0 OH B:TYR477 4.3 18.8 1.0 CE1 B:TYR477 4.4 19.1 1.0 SD B:MET423 4.4 22.1 1.0 CE3 B:TRP528 4.4 22.5 1.0 CA B:ILE419 4.5 15.4 1.0 CG B:ARG422 4.5 17.6 1.0 CE2 B:TRP528 4.6 22.3 1.0 O B:LEU474 4.7 19.4 1.0 NE1 B:TRP528 4.7 22.4 1.0 C18 B:VGI564 4.7 38.5 1.0 O B:ILE419 4.8 15.8 1.0 CB B:ILE419 4.8 15.1 1.0 CZ B:TYR477 4.8 18.2 1.0 N B:MET423 4.9 17.4 1.0 CD1 B:ILE419 4.9 15.1 1.0 O B:HOH574 5.0 20.8 1.0

J.M.Ontoria, E.H.Rydberg, S.Di-Marco, L.Tomei, B.Antenni, S.Melancona, J.I.Martin-Hernando, N.Gennari, U.Koch, F.Narjes, M.Rowley, V.Summa, S.S.Carroll, D.B.Olsen, R.De-Francesco, S.Altamura, G.Migliaccio, A.Carfi. Identification and Biological Evaluation of A Series of 1H-Benzo[De]Isoquinoline-1,3(2H)-Diones As Hepatitis C Virus NS5B Polymerase Inhibitors To Be Published.