Chlorine in PDB 6cvy: Crystal Structure of Hcv NS3/4A Wt Protease in Complex with Aj-21 (Mk- 5172 Linear Analogue)

The structure of Crystal Structure of Hcv NS3/4A Wt Protease in Complex with Aj-21 (Mk- 5172 Linear Analogue), PDB code: 6cvy was solved by A.N.Matthew, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.73 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.453, 58.483, 59.729, 90.00, 90.00, 90.00
R / Rfree (%)	14.7 / 18.4

The structure of Crystal Structure of Hcv NS3/4A Wt Protease in Complex with Aj-21 (Mk- 5172 Linear Analogue) also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Hcv NS3/4A Wt Protease in Complex with Aj-21 (Mk- 5172 Linear Analogue) (pdb code 6cvy). 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 Wt Protease in Complex with Aj-21 (Mk- 5172 Linear Analogue), PDB code: 6cvy:

Chlorine binding site 1 out of 1 in the Crystal Structure of Hcv NS3/4A Wt Protease in Complex with Aj-21 (Mk- 5172 Linear Analogue)


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 Wt Protease in Complex with Aj-21 (Mk- 5172 Linear Analogue) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1205 b:9.6 occ:1.00 CL A:FHD1205 0.0 9.6 1.0 C30 A:FHD1205 1.7 9.6 1.0 N32 A:FHD1205 2.7 9.9 1.0 C29 A:FHD1205 2.8 4.8 1.0 HB2 A:ALA1156 3.0 8.7 1.0 O28 A:FHD1205 3.0 7.1 1.0 HG2 A:ARG1155 3.1 5.2 1.0 H231 A:FHD1205 3.4 15.9 1.0 HD2 A:ARG1155 3.5 10.3 1.0 O A:HOH1397 3.7 17.0 1.0 CB A:ALA1156 3.7 7.2 1.0 HB3 A:ALA1156 3.7 8.7 1.0 CG A:ARG1155 3.8 4.4 1.0 C33 A:FHD1205 4.0 9.6 1.0 O A:HOH1445 4.0 23.0 1.0 HG3 A:ARG1155 4.0 5.2 1.0 HB1 A:ALA1156 4.0 8.7 1.0 OD2 A:ASP1168 4.0 14.5 1.0 CD A:ARG1155 4.1 8.6 1.0 N39 A:FHD1205 4.1 9.7 1.0 H232 A:FHD1205 4.2 15.9 1.0 C23 A:FHD1205 4.2 13.2 1.0 H131 A:FHD1205 4.2 8.9 1.0 HE A:ARG1155 4.3 11.8 1.0 C02 A:FHD1205 4.3 6.9 1.0 H521 A:FHD1205 4.4 22.8 1.0 NE A:ARG1155 4.5 9.8 1.0 OD2 A:ASP1081 4.5 7.8 1.0 C38 A:FHD1205 4.5 11.3 1.0 O A:HOH1475 4.5 32.5 1.0 HB2 A:ASP1081 4.6 6.9 1.0 C52 A:FHD1205 4.7 19.0 1.0 H041 A:FHD1205 4.8 12.0 1.0 O19 A:FHD1205 4.8 12.1 1.0 H021 A:FHD1205 4.8 8.3 1.0 O A:HOH1481 4.9 36.5 1.0 H522 A:FHD1205 4.9 22.8 1.0 C13 A:FHD1205 4.9 7.4 1.0 O A:ARG1155 4.9 5.5 1.0 H031 A:FHD1205 4.9 9.9 1.0 HD3 A:ARG1155 5.0 10.3 1.0 N14 A:FHD1205 5.0 7.3 1.0 CA A:ALA1156 5.0 7.8 1.0

L.N.Rusere, A.N.Matthew, G.J.Lockbaum, M.Jahangir, A.Newton, C.J.Petropoulos, W.Huang, N.Kurt Yilmaz, C.A.Schiffer, A.Ali. Quinoxaline-Based Linear Hcv NS3/4A Protease Inhibitors Exhibit Potent Activity Against Drug Resistant Variants. Acs Med Chem Lett V. 9 691 2018.
ISSN: ISSN 1948-5875
PubMed: 30034602
DOI: 10.1021/ACSMEDCHEMLETT.8B00150