Bromine in PDB 4ojq: Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Fragment 1 [(5-Bromo-1H-Indol-3-Yl)Acetic Acid]

The structure of Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Fragment 1 [(5-Bromo-1H-Indol-3-Yl)Acetic Acid], PDB code: 4ojq was solved by A.K.Padyana, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.10 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	82.144, 103.528, 119.312, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 27

The structure of Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Fragment 1 [(5-Bromo-1H-Indol-3-Yl)Acetic Acid] also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Fragment 1 [(5-Bromo-1H-Indol-3-Yl)Acetic Acid] (pdb code 4ojq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Fragment 1 [(5-Bromo-1H-Indol-3-Yl)Acetic Acid], PDB code: 4ojq:

Bromine binding site 1 out of 1 in the Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Fragment 1 [(5-Bromo-1H-Indol-3-Yl)Acetic Acid]


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 Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Fragment 1 [(5-Bromo-1H-Indol-3-Yl)Acetic Acid] within 5.0Å range: probe atom residue distance (Å) B Occ A:Br701 b:0.0 occ:1.00 BR1 A:2SX701 0.0 0.0 1.0 C1 A:2SX701 1.9 65.7 1.0 C4 A:2SX701 2.8 55.7 1.0 C2 A:2SX701 2.9 61.1 1.0 CB A:ALA275 3.4 48.6 1.0 CA A:GLY255 4.0 60.0 1.0 C5 A:2SX701 4.1 58.5 1.0 CD A:LYS272 4.2 62.4 1.0 C3 A:2SX701 4.2 61.7 1.0 CA A:LYS272 4.4 51.1 1.0 O A:GLY271 4.5 51.0 1.0 C6 A:2SX701 4.7 56.0 1.0 N A:GLY255 4.8 60.3 1.0 NZ A:LYS272 4.8 61.3 1.0 N A:LYS272 4.9 49.5 1.0 CA A:ALA275 4.9 50.0 1.0 C A:GLY271 4.9 49.4 1.0 CB A:LYS272 5.0 55.0 1.0

S.R.Laplante, A.K.Padyana, A.Abeywardane, P.Bonneau, M.Cartier, R.Coulombe, A.Jakalian, J.Wildeson-Jones, X.Li, S.Liang, G.Mckercher, P.White, Q.Zhang, S.J.Taylor. Integrated Strategies For Identifying Leads That Target the NS3 Helicase of the Hepatitis C Virus. J.Med.Chem. V. 57 2074 2014.
ISSN: ISSN 0022-2623
PubMed: 24467709
DOI: 10.1021/JM401432C