Zinc in PDB 3m5n: Crystal Structure of Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A

All present enzymatic activity of Crystal Structure of Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A:
3.4.21.98;

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A, PDB code: 3m5n 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)	50.00 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	67.315, 58.894, 98.267, 90.00, 101.01, 90.00
R / Rfree (%)	18.8 / 24

The binding sites of Zinc atom in the Crystal Structure of Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A (pdb code 3m5n). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A, PDB code: 3m5n:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A


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 Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1181 b:34.1 occ:1.00 SG A:CYS1097 2.3 41.7 1.0 SG A:CYS1145 2.3 28.7 1.0 SG A:CYS1099 2.4 50.7 1.0 CB A:CYS1145 3.1 25.7 1.0 CB A:CYS1097 3.4 41.0 1.0 CB A:CYS1099 3.5 52.9 1.0 N A:CYS1099 3.7 50.7 1.0 CA A:CYS1097 3.9 42.0 1.0 ND1 A:HIS1149 3.9 39.0 1.0 N A:THR1098 4.1 46.5 1.0 CA A:CYS1099 4.1 52.7 1.0 CB A:HIS1149 4.2 30.9 1.0 C A:CYS1097 4.4 44.0 1.0 CG A:HIS1149 4.5 36.4 1.0 CA A:CYS1145 4.5 25.4 1.0 CB A:ALA1147 4.6 34.8 1.0 C A:CYS1099 4.8 52.3 1.0 C A:THR1098 4.8 51.2 1.0 N A:GLY1100 4.9 50.3 1.0 CE1 A:HIS1149 4.9 41.8 1.0 C A:CYS1145 5.0 26.6 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1181 b:28.9 occ:1.00 O B:HOH265 2.2 6.1 1.0 SG B:CYS1097 2.2 26.6 1.0 SG B:CYS1099 2.3 34.6 1.0 SG B:CYS1145 2.3 23.8 1.0 CB B:CYS1145 3.0 22.0 1.0 CB B:CYS1097 3.3 27.8 1.0 CB B:CYS1099 3.3 36.0 1.0 N B:CYS1099 3.6 36.2 1.0 CA B:CYS1097 3.8 28.2 1.0 CA B:CYS1099 4.0 36.6 1.0 N B:THR1098 4.1 30.6 1.0 O B:HOH450 4.1 23.7 1.0 C B:CYS1097 4.3 29.7 1.0 ND1 B:HIS1149 4.3 34.3 1.0 CB B:HIS1149 4.4 25.6 1.0 CA B:CYS1145 4.5 21.7 1.0 CB B:ALA1147 4.7 28.5 1.0 C B:THR1098 4.7 34.4 1.0 C B:CYS1099 4.8 35.5 1.0 CG B:HIS1149 4.8 29.4 1.0 CD B:PRO1146 4.8 24.8 1.0 N B:GLY1100 4.9 34.8 1.0 CB B:SER1101 5.0 30.3 1.0 CA B:THR1098 5.0 32.6 1.0 C B:CYS1145 5.0 22.5 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1181 b:41.3 occ:1.00 O C:HOH486 2.1 17.6 1.0 SG C:CYS1097 2.1 41.4 1.0 SG C:CYS1145 2.4 33.1 1.0 SG C:CYS1099 2.4 49.2 1.0 CB C:CYS1145 3.0 27.4 1.0 CB C:CYS1099 3.2 50.9 1.0 CB C:CYS1097 3.3 38.1 1.0 ND1 C:HIS1149 3.6 44.1 1.0 N C:CYS1099 3.7 49.9 1.0 CA C:CYS1097 3.8 39.9 1.0 CA C:CYS1099 4.0 52.0 1.0 CB C:HIS1149 4.1 33.2 1.0 N C:THR1098 4.3 45.8 1.0 CG C:HIS1149 4.3 38.8 1.0 C C:CYS1097 4.4 43.0 1.0 CA C:CYS1145 4.5 26.8 1.0 O C:HOH203 4.6 20.3 1.0 CE1 C:HIS1149 4.7 48.3 1.0 C C:CYS1099 4.7 51.3 1.0 N C:GLY1100 4.8 48.9 1.0 C C:THR1098 4.9 52.0 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Hcv NS3/4A Protease in Complex with N-Terminal Product 4B5A within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn1181 b:33.7 occ:1.00 SG D:CYS1097 2.2 32.1 1.0 O D:HOH220 2.3 19.8 1.0 SG D:CYS1145 2.4 27.0 1.0 SG D:CYS1099 2.5 44.9 1.0 CB D:CYS1145 3.1 21.6 1.0 ND1 D:HIS1149 3.3 39.1 1.0 CB D:CYS1097 3.3 28.9 1.0 CB D:CYS1099 3.6 41.7 1.0 CB D:HIS1149 3.8 29.1 1.0 CA D:CYS1097 3.9 29.9 1.0 CG D:HIS1149 4.0 33.8 1.0 N D:CYS1099 4.0 38.3 1.0 N D:THR1098 4.2 33.0 1.0 CE1 D:HIS1149 4.4 40.0 1.0 CA D:CYS1099 4.4 41.4 1.0 C D:CYS1097 4.5 31.7 1.0 CA D:CYS1145 4.6 22.2 1.0 CB D:ALA1147 4.7 30.0 1.0 CA D:HIS1149 4.9 28.2 1.0 N D:HIS1149 5.0 28.2 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