Zinc in PDB 3m5m: Avoiding Drug Resistance Against Hcv NS3/4A Protease Inhibitors

All present enzymatic activity of Avoiding Drug Resistance Against Hcv NS3/4A Protease Inhibitors:
3.4.21.98;

The structure of Avoiding Drug Resistance Against Hcv NS3/4A Protease Inhibitors, PDB code: 3m5m was solved by C.A.Schiffer, K.P.Romano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.90 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.218, 60.093, 95.670, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 20.6

The binding sites of Zinc atom in the Avoiding Drug Resistance Against Hcv NS3/4A Protease Inhibitors (pdb code 3m5m). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Avoiding Drug Resistance Against Hcv NS3/4A Protease Inhibitors, PDB code: 3m5m:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Avoiding Drug Resistance Against Hcv NS3/4A Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Avoiding Drug Resistance Against Hcv NS3/4A Protease Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1184 b:19.5 occ:1.00 ND1 A:HIS1149 2.1 16.9 1.0 SG A:CYS1099 2.3 19.3 1.0 SG A:CYS1145 2.3 17.2 1.0 SG A:CYS1097 2.4 18.7 1.0 CG A:HIS1149 3.0 18.1 1.0 CB A:CYS1099 3.2 18.9 1.0 CE1 A:HIS1149 3.2 20.4 1.0 CB A:HIS1149 3.3 17.4 1.0 CB A:CYS1145 3.3 17.2 1.0 CB A:CYS1097 3.4 18.1 1.0 CA A:CYS1097 3.8 18.4 1.0 N A:CYS1099 3.8 18.3 1.0 CA A:CYS1099 4.1 19.5 1.0 N A:THR1098 4.1 18.5 1.0 CD2 A:HIS1149 4.2 22.2 1.0 NE2 A:HIS1149 4.2 19.9 1.0 O A:HOH171 4.4 17.8 1.0 C A:CYS1097 4.4 18.4 1.0 CB A:ALA1147 4.5 23.7 1.0 CA A:HIS1149 4.5 17.6 1.0 N A:HIS1149 4.6 18.0 1.0 CA A:CYS1145 4.7 17.7 1.0 C A:THR1098 4.9 18.9 1.0 O A:HOH284 4.9 13.1 1.0

Zinc binding site 2 out of 2 in the Avoiding Drug Resistance Against Hcv NS3/4A Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Avoiding Drug Resistance Against Hcv NS3/4A Protease Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:26.4 occ:1.00 SG B:CYS1145 2.3 19.1 1.0 SG B:CYS1097 2.3 23.6 1.0 SG B:CYS1099 2.5 30.1 1.0 CB B:CYS1145 3.0 19.2 1.0 CB B:CYS1097 3.3 24.4 1.0 ND1 B:HIS1149 3.3 33.1 1.0 CB B:CYS1099 3.4 28.9 1.0 N B:CYS1099 3.8 28.3 1.0 CA B:CYS1097 3.9 25.9 1.0 CB B:HIS1149 3.9 25.2 1.0 CG B:HIS1149 4.0 28.3 1.0 CA B:CYS1099 4.1 28.8 1.0 N B:THR1098 4.3 29.1 1.0 CE1 B:HIS1149 4.4 35.2 1.0 C B:CYS1097 4.5 27.8 1.0 CA B:CYS1145 4.5 19.3 1.0 O B:HOH152 4.6 25.7 1.0 CB B:ALA1147 4.7 24.3 1.0 O A:HOH138 4.8 22.9 1.0 C B:CYS1099 4.8 27.6 1.0 O B:HOH290 4.9 24.8 1.0 N B:GLY1100 4.9 26.1 1.0 C B:THR1098 4.9 30.1 1.0 N B:ALA1147 5.0 23.2 1.0 CD B:PRO1146 5.0 20.9 1.0

K.P.Romano, A.Ali, W.E.Royer, C.A.Schiffer. Drug Resistance Against Hcv NS3/4A Inhibitors Is Defined By the Balance of Substrate Recognition Versus Inhibitor Binding. Proc.Natl.Acad.Sci.Usa V. 107 20986 2010.
ISSN: ISSN 0027-8424
PubMed: 21084633
DOI: 10.1073/PNAS.1006370107