Chlorine in PDB 4wh6: Crystal Structure of Hcv NS3/4A Protease Variant R155K in Complex with Asunaprevir

The structure of Crystal Structure of Hcv NS3/4A Protease Variant R155K in Complex with Asunaprevir, PDB code: 4wh6 was solved by D.I.Soumana, A.Ali, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.99
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.924, 58.415, 60.090, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 22

The structure of Crystal Structure of Hcv NS3/4A Protease Variant R155K in Complex with Asunaprevir also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Hcv NS3/4A Protease Variant R155K in Complex with Asunaprevir (pdb code 4wh6). 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 Hcv NS3/4A Protease Variant R155K in Complex with Asunaprevir, PDB code: 4wh6:

Chlorine binding site 1 out of 1 in the Crystal Structure of Hcv NS3/4A Protease Variant R155K in Complex with Asunaprevir


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 Hcv NS3/4A Protease Variant R155K in Complex with Asunaprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1204 b:20.0 occ:1.00 CL1 A:2R91204 0.0 20.0 1.0 C32 A:2R91204 1.7 20.0 1.0 C33 A:2R91204 2.7 20.0 1.0 C31 A:2R91204 2.7 20.0 1.0 H13 A:2R91204 2.8 20.0 1.0 H12 A:2R91204 2.8 20.0 1.0 H35 A:2R91204 3.0 20.0 1.0 H36 A:2R91204 3.2 20.0 1.0 C46 A:2R91204 3.4 20.0 1.0 H37 A:2R91204 3.4 20.0 1.0 O A:HOH1442 3.4 28.0 1.0 CE A:LYS1155 3.9 18.2 1.0 C30 A:2R91204 3.9 20.0 1.0 CB A:ALA1156 4.0 17.4 1.0 OD2 A:ASP1168 4.0 28.6 1.0 C15 A:2R91204 4.0 20.0 1.0 O A:HOH1434 4.3 44.4 1.0 CG A:LYS1155 4.4 17.3 1.0 CD A:LYS1155 4.4 17.9 1.0 CB A:ASP1168 4.5 22.0 1.0 C14 A:2R91204 4.5 20.0 1.0 O A:HOH1459 4.6 40.2 1.0 CG A:ASP1168 4.6 25.5 1.0 NZ A:LYS1155 4.7 19.1 1.0 H11 A:2R91204 4.7 20.0 1.0 C45 A:2R91204 4.9 20.0 1.0 O A:HOH1394 4.9 22.3 1.0

D.I.Soumana, A.Ali, C.A.Schiffer. Structural Analysis of Asunaprevir Resistance in Hcv NS3/4A Protease. Acs Chem.Biol. 2014.
ISSN: ESSN 1554-8937
PubMed: 25243902
DOI: 10.1021/CB5006118