Calcium in PDB 4ok5: Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Compound 9 [1-(3-Ethynylbenzyl)-1H-Indol-3-Yl]Acetic Acid]

The structure of Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Compound 9 [1-(3-Ethynylbenzyl)-1H-Indol-3-Yl]Acetic Acid], PDB code: 4ok5 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)	41.12 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.797, 103.893, 118.474, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 27.2

The binding sites of Calcium atom in the Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Compound 9 [1-(3-Ethynylbenzyl)-1H-Indol-3-Yl]Acetic Acid] (pdb code 4ok5). 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 9 [1-(3-Ethynylbenzyl)-1H-Indol-3-Yl]Acetic Acid], PDB code: 4ok5:
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 9 [1-(3-Ethynylbenzyl)-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 9 [1-(3-Ethynylbenzyl)-1H-Indol-3-Yl]Acetic Acid] within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1001 b:64.8 occ:1.00 OD2 A:ASP437 2.3 63.3 1.0 OD2 B:ASP437 2.3 57.8 1.0 O B:HOH781 2.4 50.3 1.0 O B:HOH701 2.4 58.8 1.0 O A:HOH1138 2.6 57.8 1.0 OD1 A:ASP437 2.7 61.4 1.0 O A:HOH1147 2.7 54.4 1.0 CG A:ASP437 2.8 55.7 1.0 O A:HOH1139 3.1 59.2 1.0 CG B:ASP437 3.4 58.2 1.0 CA A:CA1002 4.0 64.8 1.0 OE2 B:GLU447 4.1 51.5 1.0 CB B:ASP437 4.2 48.1 1.0 OD1 B:ASP437 4.2 55.5 1.0 CB A:ASP437 4.3 47.8 1.0 O A:HOH1121 4.4 51.4 1.0 CA A:SER439 4.6 50.7 1.0 CB A:SER439 4.7 48.1 1.0 OE1 B:GLU447 4.7 61.9 1.0 CD B:GLU447 4.8 59.4 1.0 CB B:SER439 4.8 50.7 1.0 O A:PHE438 5.0 50.5 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co- Complex with Compound 9 [1-(3-Ethynylbenzyl)-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 9 [1-(3-Ethynylbenzyl)-1H-Indol-3-Yl]Acetic Acid] within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1002 b:64.8 occ:1.00 OE2 A:GLU447 2.4 59.5 1.0 O A:HOH1139 2.4 59.2 1.0 OD1 B:ASP437 2.6 55.5 1.0 OD2 A:ASP437 2.8 63.3 1.0 OD2 B:ASP437 3.2 57.8 1.0 CG B:ASP437 3.2 58.2 1.0 CD A:GLU447 3.4 55.6 1.0 CG A:ASP437 3.6 55.7 1.0 OE1 A:GLU447 3.6 68.1 1.0 CB A:ASP437 4.0 47.8 1.0 CA A:CA1001 4.0 64.8 1.0 OD1 A:ASP437 4.5 61.4 1.0 O A:HOH1138 4.6 57.8 1.0 O B:HOH781 4.7 50.3 1.0 CB B:ASP437 4.7 48.1 1.0 CG A:GLU447 4.8 55.5 1.0 O B:PHE438 4.9 53.0 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