Calcium 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:

Chlorine

(Cl)

1 atom

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium where 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:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 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 Calcium with other atoms in the Ca 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:Ca702 b:68.8 occ:1.00 OD2 A:ASP437 2.2 66.0 1.0 OD2 B:ASP437 2.3 66.8 1.0 O B:HOH750 2.3 62.6 1.0 OD1 A:ASP437 2.6 67.0 1.0 O B:HOH704 2.7 62.0 1.0 CG A:ASP437 2.8 59.9 1.0 O A:HOH839 2.8 63.0 1.0 O B:HOH737 2.9 60.0 1.0 CG B:ASP437 3.3 62.2 1.0 CA A:CA703 4.0 76.2 1.0 OD1 B:ASP437 4.1 57.7 1.0 CB B:ASP437 4.1 56.8 1.0 CB A:ASP437 4.2 57.8 1.0 OE2 B:GLU447 4.3 60.4 1.0 CA A:SER439 4.5 55.3 1.0 CB A:SER439 4.5 55.1 1.0 O A:HOH842 4.6 54.8 1.0 CB B:SER439 4.8 58.8 1.0 OE1 B:GLU447 4.9 65.4 1.0 N A:SER439 5.0 53.1 1.0 O A:PHE438 5.0 56.5 1.0

Calcium binding site 2 out of 2 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 Calcium with other atoms in the Ca binding site number 2 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:Ca703 b:76.2 occ:1.00 OE2 A:GLU447 2.3 58.3 1.0 OD1 B:ASP437 2.4 57.7 1.0 O A:HOH839 2.5 63.0 1.0 OD2 A:ASP437 3.0 66.0 1.0 CG B:ASP437 3.1 62.2 1.0 OD2 B:ASP437 3.1 66.8 1.0 CD A:GLU447 3.3 61.2 1.0 OE1 A:GLU447 3.5 66.5 1.0 CG A:ASP437 3.7 59.9 1.0 CA A:CA702 4.0 68.8 1.0 CB A:ASP437 4.1 57.8 1.0 CB B:ASP437 4.6 56.8 1.0 OD1 A:ASP437 4.6 67.0 1.0 CG A:GLU447 4.7 57.3 1.0 O B:PHE438 4.8 50.8 1.0 O B:HOH737 4.9 60.0 1.0 O B:HOH704 4.9 62.0 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