Chlorine in PDB 3rvb: The Structure of Hcv NS3 Helicase (Heli-80) Bound with Inhibitor Itmn- 3479

All present enzymatic activity of The Structure of Hcv NS3 Helicase (Heli-80) Bound with Inhibitor Itmn- 3479:
3.6.4.13;

The structure of The Structure of Hcv NS3 Helicase (Heli-80) Bound with Inhibitor Itmn- 3479, PDB code: 3rvb was solved by O.Mather, R.Cheng, D.Schonfield, J.Barker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.82 / 2.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	92.354, 92.354, 104.462, 90.00, 90.00, 120.00
R / Rfree (%)	22.4 / 28.7

The structure of The Structure of Hcv NS3 Helicase (Heli-80) Bound with Inhibitor Itmn- 3479 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the The Structure of Hcv NS3 Helicase (Heli-80) Bound with Inhibitor Itmn- 3479 (pdb code 3rvb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Structure of Hcv NS3 Helicase (Heli-80) Bound with Inhibitor Itmn- 3479, PDB code: 3rvb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Structure of Hcv NS3 Helicase (Heli-80) Bound with Inhibitor Itmn- 3479


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of Hcv NS3 Helicase (Heli-80) Bound with Inhibitor Itmn- 3479 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:74.8 occ:1.00 CL33 A:I791 0.0 74.8 1.0 C31 A:I791 1.8 70.5 1.0 C32 A:I791 2.8 68.4 1.0 C30 A:I791 2.8 68.8 1.0 CB A:ALA497 3.1 31.7 1.0 CA A:THR298 3.7 30.7 1.0 OG1 A:THR298 3.7 32.9 1.0 N A:THR298 3.7 30.3 1.0 CE2 A:TYR502 3.7 32.3 1.0 C A:SER297 4.0 30.8 1.0 O A:SER297 4.0 30.3 1.0 OG A:SER297 4.1 32.3 1.0 CD1 A:LEU301 4.1 33.7 1.0 C24 A:I791 4.1 67.0 1.0 C29 A:I791 4.1 68.1 1.0 CB A:THR298 4.2 31.0 1.0 OH A:TYR502 4.3 30.6 1.0 CB A:SER297 4.4 30.7 1.0 CG2 A:THR298 4.5 32.3 1.0 CZ A:TYR502 4.6 33.2 1.0 CA A:ALA497 4.6 32.2 1.0 CB A:LEU301 4.6 31.1 1.0 C25 A:I791 4.6 67.6 1.0 CD1 A:LEU274 4.7 26.1 1.0 CD2 A:TYR502 4.7 36.2 1.0 O A:GLU493 4.8 31.5 1.0 CG A:LEU301 4.8 32.0 1.0 CA A:CYS494 4.8 28.8 1.0 CA A:SER297 4.8 31.1 1.0 C A:THR298 5.0 31.0 1.0 O A:CYS494 5.0 28.6 1.0

Chlorine binding site 2 out of 2 in the The Structure of Hcv NS3 Helicase (Heli-80) Bound with Inhibitor Itmn- 3479


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of Hcv NS3 Helicase (Heli-80) Bound with Inhibitor Itmn- 3479 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4 b:56.0 occ:1.00 O A:PHE536 3.5 35.0 1.0 O A:HOH48 3.8 41.2 1.0 CD A:PRO506 4.0 29.7 1.0 SG A:CYS499 4.2 33.3 1.0 CG A:PRO506 4.3 31.5 1.0 O A:LEU539 4.3 37.2 1.0 OH A:TYR559 4.4 34.6 1.0 C A:PHE536 4.4 35.2 1.0 CA A:THR537 4.7 37.7 1.0 O A:THR537 4.8 39.1 1.0 C A:THR537 5.0 37.8 1.0 C A:LEU539 5.0 38.0 1.0

O.Mather, R.Cheng, D.Schonfield, J.Barker. The Structure of Hcv NS3 Helicase with Inhibitor Itmn-3479 To Be Published.