Chlorine in PDB 2whx: A Second Conformation of the NS3 Protease-Helicase From Dengue Virus

All present enzymatic activity of A Second Conformation of the NS3 Protease-Helicase From Dengue Virus:
3.4.21.91; 3.6.1.15;

The structure of A Second Conformation of the NS3 Protease-Helicase From Dengue Virus, PDB code: 2whx was solved by D.Luo, J.Lescar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.87 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.420, 87.720, 75.779, 90.00, 92.90, 90.00
R / Rfree (%)	22.806 / 27.233

The structure of A Second Conformation of the NS3 Protease-Helicase From Dengue Virus also contains other interesting chemical elements:

Manganese

(Mn)

1 atom

The binding sites of Chlorine atom in the A Second Conformation of the NS3 Protease-Helicase From Dengue Virus (pdb code 2whx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the A Second Conformation of the NS3 Protease-Helicase From Dengue Virus, PDB code: 2whx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the A Second Conformation of the NS3 Protease-Helicase From Dengue Virus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A Second Conformation of the NS3 Protease-Helicase From Dengue Virus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1621 b:37.2 occ:1.00 O A:HOH2091 2.9 20.3 1.0 O A:HOH2137 3.1 14.2 1.0 N A:ALA316 3.2 17.8 1.0 NZ A:LYS199 3.3 17.3 1.0 OE1 A:GLN456 3.3 18.6 1.0 CB A:ALA316 3.5 18.0 1.0 CE A:LYS199 3.5 16.9 1.0 CA A:ALA316 3.9 18.0 1.0 NE2 A:GLN456 3.9 15.2 1.0 CD A:GLN456 4.0 17.9 1.0 CA A:THR315 4.1 18.1 1.0 OE1 A:GLU285 4.1 22.6 1.0 C A:THR315 4.1 18.2 1.0 O1B A:ADP1619 4.3 26.1 1.0 O A:HOH2135 4.3 19.9 1.0 NE2 A:HIS287 4.3 16.1 1.0 O A:HOH2079 4.3 18.3 1.0 OG1 A:THR315 4.4 18.2 1.0 CA A:PRO195 4.4 16.7 1.0 CD2 A:HIS287 4.6 16.4 1.0 CG A:PRO195 4.7 16.6 1.0 CB A:PRO195 4.7 16.7 1.0 CB A:THR315 4.8 18.1 1.0 N A:PRO195 4.8 16.8 1.0 N A:THR317 4.8 18.3 1.0 C A:ALA316 4.9 18.0 1.0 O A:LEU193 4.9 18.0 1.0 MN A:MN1620 4.9 25.1 1.0

Chlorine binding site 2 out of 2 in the A Second Conformation of the NS3 Protease-Helicase From Dengue Virus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A Second Conformation of the NS3 Protease-Helicase From Dengue Virus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1622 b:30.3 occ:1.00 OG1 A:THR408 3.1 18.9 1.0 NH1 A:ARG387 3.2 21.9 1.0 N A:ARG387 3.3 18.9 1.0 O A:HOH2129 3.4 16.9 1.0 CD1 A:ILE365 3.7 24.2 1.0 CB A:THR408 3.7 18.9 1.0 CG2 A:THR408 3.8 19.1 1.0 CB A:ARG387 3.8 19.2 1.0 CB A:SER386 3.8 18.6 1.0 CD A:ARG387 3.8 21.1 1.0 CG A:ARG387 3.9 20.1 1.0 CA A:SER386 4.0 18.5 1.0 C A:SER386 4.1 18.8 1.0 CA A:ARG387 4.1 19.2 1.0 CZ A:ARG387 4.3 22.7 1.0 NE A:ARG387 4.5 21.9 1.0 OG A:SER386 4.7 18.1 1.0 CG1 A:ILE365 4.8 21.5 1.0 OD1 A:ASP409 4.9 25.7 1.0

D.Luo, N.Wei, D.N.Doan, P.N.Paradkar, Y.Chong, A.D.Davidson, M.Kotaka, J.Lescar, S.G.Vasudevan. Flexibility Between the Protease and Helicase Domains of the Dengue Virus NS3 Protein Conferred By the Linker Region and Its Functional Implications. J.Biol.Chem. V. 285 18817 2010.
ISSN: ISSN 0021-9258
PubMed: 20375022
DOI: 10.1074/JBC.M109.090936