Zinc in PDB 4wf8: Crystal Structure of NS3/4A Protease in Complex with Asunaprevir

The structure of Crystal Structure of NS3/4A Protease in Complex with Asunaprevir, PDB code: 4wf8 was solved by C.A.Schiffer, D.I.Soumana, A.Ali, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.59 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.350, 60.893, 80.875, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 21.8

The structure of Crystal Structure of NS3/4A Protease in Complex with Asunaprevir also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Crystal Structure of NS3/4A Protease in Complex with Asunaprevir (pdb code 4wf8). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of NS3/4A Protease in Complex with Asunaprevir, PDB code: 4wf8:

Zinc binding site 1 out of 1 in the Crystal Structure of NS3/4A Protease in Complex with Asunaprevir


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of NS3/4A Protease in Complex with Asunaprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:15.9 occ:1.00 SG A:CYS1099 2.1 22.0 1.0 HD2 A:HIS1149 2.2 42.1 1.0 SG A:CYS1097 2.3 13.8 1.0 SG A:CYS1145 2.3 14.6 1.0 HB2 A:CYS1099 2.5 13.9 1.0 CB A:CYS1099 2.9 11.6 1.0 HB2 A:HIS1149 3.0 21.4 1.0 CD2 A:HIS1149 3.0 35.1 1.0 H A:CYS1099 3.1 25.9 1.0 HB3 A:CYS1145 3.2 16.5 1.0 CB A:CYS1145 3.2 13.8 1.0 HB2 A:CYS1145 3.2 16.5 1.0 HB2 A:CYS1097 3.4 17.7 1.0 CB A:CYS1097 3.4 14.7 1.0 HA A:CYS1097 3.5 17.5 1.0 HB3 A:CYS1099 3.5 13.9 1.0 CG A:HIS1149 3.7 25.1 1.0 HB3 A:ALA1147 3.7 23.6 1.0 CB A:HIS1149 3.7 17.8 1.0 N A:CYS1099 3.8 21.6 1.0 O A:HOH1355 3.8 22.6 1.0 H A:THR1098 3.9 13.1 1.0 CA A:CYS1099 3.9 21.2 1.0 CA A:CYS1097 4.0 14.6 1.0 HB3 A:HIS1149 4.2 21.4 1.0 NE2 A:HIS1149 4.2 27.2 1.0 HB3 A:CYS1097 4.2 17.7 1.0 H A:HIS1149 4.3 14.7 1.0 O A:HOH1380 4.3 34.3 1.0 H A:ALA1147 4.3 15.7 1.0 N A:THR1098 4.3 10.9 1.0 HE2 A:HIS1149 4.4 32.6 1.0 HA A:CYS1099 4.4 25.4 1.0 HD2 A:PRO1146 4.5 26.2 1.0 C A:CYS1097 4.6 18.2 1.0 CA A:CYS1145 4.7 11.3 1.0 CB A:ALA1147 4.7 19.7 1.0 H A:CYS1145 4.8 15.0 1.0 O A:HOH1406 4.8 22.9 1.0 C A:THR1098 4.8 19.5 1.0 N A:HIS1149 4.9 12.2 1.0 CA A:HIS1149 4.9 12.1 1.0 HB2 A:ALA1147 4.9 23.6 1.0 ND1 A:HIS1149 5.0 30.1 1.0 HB2 A:SER1101 5.0 31.5 1.0

D.I.Soumana, A.Ali, C.A.Schiffer. Structural Analysis of Asunaprevir Resistance in Hcv NS3/4A Protease. Acs Chem.Biol. 2014.
ISSN: ESSN 1554-8937
PubMed: 25243902
DOI: 10.1021/CB5006118