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Chlorine in PDB 6p6r: Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Glecaprevir

Enzymatic activity of Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Glecaprevir

All present enzymatic activity of Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Glecaprevir:
3.4.21.98; 3.6.1.15; 3.6.4.13;

Protein crystallography data

The structure of Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Glecaprevir, PDB code: 6p6r was solved by J.Timm, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.34 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.571, 58.623, 60.053, 90.00, 90.00, 90.00
R / Rfree (%) 13.9 / 17.9

Other elements in 6p6r:

The structure of Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Glecaprevir also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Glecaprevir (pdb code 6p6r). 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 Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Glecaprevir, PDB code: 6p6r:

Chlorine binding site 1 out of 1 in 6p6r

Go back to Chlorine Binding Sites List in 6p6r
Chlorine binding site 1 out of 1 in the Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Glecaprevir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hcv NS3/4A Protease Domain of Genotype 1A3A Chimera in Complex with Glecaprevir within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1207

b:30.7
occ:1.00
 HG A:SER1174 2.4 25.8 1.0
O A:HOH1421 2.5 27.0 1.0
HH12 A:ARG1155 2.6 19.5 1.0
HG2 A:LYS1080 3.1 16.0 1.0
HG23 A:ILE1170 3.1 16.8 1.0
HH22 A:ARG1155 3.2 18.8 1.0
OG A:SER1174 3.2 21.4 1.0
HD2 A:PRO1171 3.3 16.0 1.0
NH1 A:ARG1155 3.4 16.2 1.0
O A:HOH1576 3.5 53.7 1.0
O A:HOH1504 3.5 47.6 1.0
HD3 A:LYS1080 3.5 21.9 1.0
HB3 A:LYS1080 3.6 15.1 1.0
HB2 A:SER1174 3.7 19.1 1.0
HA A:ILE1170 3.8 14.2 1.0
CG A:LYS1080 3.8 13.3 1.0
CB A:SER1174 3.9 15.9 1.0
HB3 A:SER1174 3.9 19.1 1.0
HD3 A:PRO1171 3.9 16.0 1.0
NH2 A:ARG1155 3.9 15.7 1.0
HH11 A:ARG1155 4.0 19.5 1.0
HA A:LYS1080 4.0 13.2 1.0
HE2 A:LYS1080 4.0 26.5 1.0
CD A:PRO1171 4.0 13.3 1.0
HG12 A:ILE1170 4.1 14.9 1.0
CG2 A:ILE1170 4.1 14.0 1.0
CD A:LYS1080 4.1 18.2 1.0
CZ A:ARG1155 4.1 19.4 1.0
CB A:LYS1080 4.1 12.6 1.0
O A:HOH1510 4.2 29.1 1.0
O A:HOH1500 4.4 38.4 1.0
HG22 A:ILE1170 4.5 16.8 1.0
CA A:LYS1080 4.6 11.0 1.0
HG21 A:ILE1170 4.6 16.8 1.0
CE A:LYS1080 4.6 22.1 1.0
HH21 A:ARG1155 4.7 18.8 1.0
CA A:ILE1170 4.7 11.9 1.0
HG3 A:LYS1080 4.7 16.0 1.0
CB A:ILE1170 4.8 10.0 1.0
HG2 A:PRO1171 4.8 24.4 1.0
CG1 A:ILE1170 4.9 12.4 1.0
HZ3 A:LYS1080 4.9 23.9 1.0
O A:LYS1080 4.9 11.3 1.0
HD2 A:LYS1080 5.0 21.9 1.0

Reference:

J.Timm, K.Kosovrasti, M.Henes, F.Leidner, S.Hou, N.Kurt-Yilmaz, C.A.Schiffer. Molecular Mechanism of Pan-Genotypic Hcv NS3/4A Protease Inhibition By Glecaprevir and Characterization of Genotype-Specific Structural Differences To Be Published.
Page generated: Mon Jul 29 13:10:12 2024

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