Chlorine in PDB 4ok3: Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Compound 7 [[1-(3-Chlorobenzyl)-1H-Indol-3-Yl]Acetic Acid]

The structure of Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Compound 7 [[1-(3-Chlorobenzyl)-1H-Indol-3-Yl]Acetic Acid], PDB code: 4ok3 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)	36.09 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.394, 104.232, 117.954, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 29.2

The structure of Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Compound 7 [[1-(3-Chlorobenzyl)-1H-Indol-3-Yl]Acetic Acid] also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Compound 7 [[1-(3-Chlorobenzyl)-1H-Indol-3-Yl]Acetic Acid] (pdb code 4ok3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Compound 7 [[1-(3-Chlorobenzyl)-1H-Indol-3-Yl]Acetic Acid], PDB code: 4ok3:

Chlorine binding site 1 out of 1 in the Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Compound 7 [[1-(3-Chlorobenzyl)-1H-Indol-3-Yl]Acetic Acid]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Compound 7 [[1-(3-Chlorobenzyl)-1H-Indol-3-Yl]Acetic Acid] within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:59.8 occ:1.00 CL2 A:2SY701 0.0 59.8 1.0 C16 A:2SY701 1.8 51.8 1.0 C13 A:2SY701 2.7 48.8 1.0 C20 A:2SY701 2.8 52.0 1.0 CB A:ALA497 3.3 45.0 1.0 N A:THR298 3.7 49.0 1.0 CG2 A:THR298 3.7 46.9 1.0 CA A:THR298 3.7 47.4 1.0 C A:ALA297 3.8 52.7 1.0 CE2 A:TYR502 3.9 47.6 1.0 O A:ALA297 3.9 47.7 1.0 CB A:ALA297 4.0 50.2 1.0 C10 A:2SY701 4.0 56.2 1.0 C17 A:2SY701 4.0 47.1 1.0 OH A:TYR502 4.1 47.5 1.0 CB A:THR298 4.3 46.8 1.0 CD1 A:LEU274 4.3 45.3 1.0 CD2 A:LEU301 4.4 41.5 1.0 CZ A:TYR502 4.5 45.9 1.0 CA A:ALA297 4.5 49.8 1.0 C14 A:2SY701 4.6 49.0 1.0 CB A:LEU301 4.8 37.7 1.0 CA A:ALA497 4.8 44.5 1.0 CD2 A:TYR502 4.8 45.5 1.0 C A:THR298 4.9 40.6 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