Chlorine in PDB 5k8i: Apo Structure

The structure of Apo Structure, PDB code: 5k8i was solved by X.Cao, Y.Li, T.Jin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.01 / 1.69
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.510, 53.170, 65.110, 90.00, 105.31, 90.00
R / Rfree (%)	17.9 / 21.6

The structure of Apo Structure also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Chlorine atom in the Apo Structure (pdb code 5k8i). 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 Apo Structure, PDB code: 5k8i:

Chlorine binding site 1 out of 1 in the Apo Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Apo Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:28.3 occ:1.00 OG1 A:THR409 3.1 20.1 1.0 N A:ARG388 3.1 22.2 1.0 NH1 A:ARG388 3.3 29.7 1.0 CG A:ARG388 3.7 25.8 1.0 CB A:ARG388 3.7 24.5 1.0 CD A:ARG388 3.8 29.0 1.0 CB A:THR409 3.8 22.9 1.0 CB A:SER387 3.8 24.2 1.0 CA A:SER387 3.9 20.2 1.0 CG2 A:THR409 3.9 21.7 1.0 C A:SER387 4.0 21.4 1.0 CA A:ARG388 4.0 23.9 1.0 O A:HOH983 4.2 44.0 1.0 CG2 A:VAL366 4.3 28.1 1.0 CZ A:ARG388 4.4 29.6 1.0 NE A:ARG388 4.5 26.9 1.0 O A:HOH949 4.7 32.1 1.0 OG A:SER387 4.7 30.5 1.0 OD1 A:ASP410 4.8 28.9 1.0

X.Cao, Y.Li, X.Jin, Y.Li, F.Guo, T.Jin. Molecular Mechanism of Divalent-Metal-Induced Activation of NS3 Helicase and Insights Into Zika Virus Inhibitor Design. Nucleic Acids Res. V. 44 10505 2016.
ISSN: ESSN 1362-4962
PubMed: 27915293
DOI: 10.1093/NAR/GKW941