Chlorine in PDB 5etx: Crystal Structure of Hcv NS3/4A Protease A156T Variant in Complex with 5172-Linear (Mk-5172 Linear Analogue)

The structure of Crystal Structure of Hcv NS3/4A Protease A156T Variant in Complex with 5172-Linear (Mk-5172 Linear Analogue), PDB code: 5etx was solved by D.Soumana, N.K.Yilmaz, A.Ali, K.L.Prachanronarong, C.Aydin, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.53 / 2.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.441, 63.232, 92.304, 90.00, 91.65, 90.00
R / Rfree (%)	20 / 25.4

The structure of Crystal Structure of Hcv NS3/4A Protease A156T Variant in Complex with 5172-Linear (Mk-5172 Linear Analogue) also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Hcv NS3/4A Protease A156T Variant in Complex with 5172-Linear (Mk-5172 Linear Analogue) (pdb code 5etx). 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 Protease A156T Variant in Complex with 5172-Linear (Mk-5172 Linear Analogue), PDB code: 5etx:

Chlorine binding site 1 out of 1 in the Crystal Structure of Hcv NS3/4A Protease A156T Variant in Complex with 5172-Linear (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 Protease A156T Variant in Complex with 5172-Linear (Mk-5172 Linear Analogue) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1203 b:36.4 occ:1.00 HH12 B:ARG1123 2.8 18.2 1.0 HB3 B:ARG1119 3.1 30.2 1.0 HH22 B:ARG1123 3.1 9.6 1.0 HD2 B:ARG1119 3.6 26.1 1.0 NH1 B:ARG1123 3.6 15.4 1.0 NH2 B:ARG1123 3.9 8.2 1.0 CB B:ARG1119 4.1 25.4 1.0 CZ B:ARG1123 4.2 16.4 1.0 HH11 B:ARG1123 4.3 18.2 1.0 HG3 B:ARG1119 4.3 17.4 1.0 CD B:ARG1119 4.4 21.9 1.0 CG B:ARG1119 4.5 14.7 1.0 HB2 B:ARG1119 4.5 30.2 1.0 HH21 B:ARG1123 4.6 9.6 1.0 HA B:ARG1119 4.8 33.0 1.0 CA B:ARG1119 4.9 27.7 1.0

D.I.Soumana, N.Kurt Yilmaz, K.L.Prachanronarong, C.Aydin, A.Ali, C.A.Schiffer. Structural and Thermodynamic Effects of Macrocyclization in Hcv NS3/4A Inhibitor Mk-5172. Acs Chem.Biol. V. 11 900 2016.
ISSN: ESSN 1554-8937
PubMed: 26682473
DOI: 10.1021/ACSCHEMBIO.5B00647