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

Protein crystallography data

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

Other elements in 6cvy:

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

Chlorine Binding Sites:

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 6cvy

Go back to Chlorine Binding Sites List in 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

Reference:

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
Page generated: Sat Dec 12 12:51:36 2020

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