Calcium 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:

Bromine

(Br)

1 atom

The binding sites of Calcium 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 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 Fragment 1 [(5-Bromo-1H-Indol-3-Yl)Acetic Acid], PDB code: 4ojq:
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 Fragment 1 [(5-Bromo-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 Fragment 1 [(5-Bromo-1H-Indol-3-Yl)Acetic Acid] within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1001 b:76.1 occ:1.00 OD1 A:ASP437 2.6 66.4 1.0 OE2 B:GLU447 2.6 69.0 1.0 OD2 B:ASP437 2.6 63.5 1.0 OD2 A:ASP437 3.0 64.2 1.0 CG A:ASP437 3.1 62.2 1.0 CG B:ASP437 3.4 54.1 1.0 CD B:GLU447 3.5 64.5 1.0 OE1 B:GLU447 3.6 66.7 1.0 CB B:ASP437 3.9 49.0 1.0 O B:HOH1130 4.0 66.4 1.0 OD1 B:ASP437 4.2 58.7 1.0 CA B:CA1002 4.2 81.1 1.0 O A:HOH869 4.4 49.5 1.0 CB A:ASP437 4.5 55.4 1.0 CG B:GLU447 4.9 58.0 1.0 O A:PHE438 5.0 54.1 1.0

Calcium binding site 2 out of 2 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 Calcium with other atoms in the Ca binding site number 2 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 B:Ca1002 b:81.1 occ:1.00 O A:HOH869 2.3 49.5 1.0 OD2 A:ASP437 2.5 64.2 1.0 O A:HOH885 2.6 71.2 1.0 OD2 B:ASP437 2.6 63.5 1.0 OD1 B:ASP437 2.6 58.7 1.0 O B:HOH1130 3.0 66.4 1.0 CG B:ASP437 3.0 54.1 1.0 O A:HOH884 3.2 66.0 1.0 CG A:ASP437 3.7 62.2 1.0 OE2 A:GLU447 3.8 55.6 1.0 CA B:SER439 4.2 55.9 1.0 OE1 A:GLU447 4.2 65.5 1.0 CA B:CA1001 4.2 76.1 1.0 CB B:SER439 4.3 56.0 1.0 CB A:ASP437 4.3 55.4 1.0 CD A:GLU447 4.5 57.9 1.0 CB B:ASP437 4.5 49.0 1.0 O B:PHE438 4.6 54.4 1.0 OD1 A:ASP437 4.6 66.4 1.0 N B:SER439 4.7 53.4 1.0 C B:PHE438 4.7 49.9 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