Zinc in PDB 6diw: Crystal Structure of Hcv NS3/4A D168A Protease in Complex with P4-1 (Aj-71)

The structure of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with P4-1 (Aj-71), PDB code: 6diw was solved by A.N.Matthew, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.46 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.748, 58.591, 60.111, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 18

The structure of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with P4-1 (Aj-71) also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Zinc atom in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with P4-1 (Aj-71) (pdb code 6diw). 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 Hcv NS3/4A D168A Protease in Complex with P4-1 (Aj-71), PDB code: 6diw:

Zinc binding site 1 out of 1 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with P4-1 (Aj-71)


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 D168A Protease in Complex with P4-1 (Aj-71) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1206 b:15.9 occ:1.00 ND1 A:HIS1149 2.2 17.8 1.0 SG A:CYS1097 2.3 11.5 1.0 SG A:CYS1145 2.3 12.4 1.0 SG A:CYS1099 2.3 15.0 1.0 HB2 A:HIS1149 2.7 12.7 1.0 HB2 A:CYS1099 2.9 17.9 1.0 CG A:HIS1149 3.1 11.3 1.0 CE1 A:HIS1149 3.2 20.6 1.0 CB A:CYS1099 3.2 14.8 1.0 H A:CYS1099 3.2 16.7 1.0 HB3 A:CYS1145 3.3 20.9 1.0 CB A:CYS1145 3.3 17.4 1.0 CB A:HIS1149 3.3 10.5 1.0 HE1 A:HIS1149 3.4 24.7 1.0 HA A:CYS1097 3.4 13.5 1.0 CB A:CYS1097 3.4 12.6 1.0 HB2 A:CYS1097 3.4 15.2 1.0 HB2 A:CYS1145 3.4 20.9 1.0 O A:HOH1450 3.6 35.4 1.0 HB3 A:ALA1147 3.6 18.5 1.0 HB3 A:HIS1149 3.9 12.7 1.0 H A:HIS1149 3.9 15.8 1.0 CA A:CYS1097 3.9 11.2 1.0 HB3 A:CYS1099 3.9 17.9 1.0 N A:CYS1099 3.9 13.9 1.0 H A:THR1098 3.9 15.7 1.0 CA A:CYS1099 4.2 13.2 1.0 HB3 A:CYS1097 4.2 15.2 1.0 CD2 A:HIS1149 4.2 19.5 1.0 NE2 A:HIS1149 4.3 19.8 1.0 H A:ALA1147 4.3 14.2 1.0 N A:THR1098 4.4 13.1 1.0 CA A:HIS1149 4.5 12.1 1.0 C A:CYS1097 4.5 13.0 1.0 N A:HIS1149 4.6 13.1 1.0 O A:HOH1487 4.6 34.0 1.0 CB A:ALA1147 4.6 15.4 1.0 HA A:CYS1099 4.6 15.9 1.0 O A:HOH1343 4.6 21.9 1.0 HD2 A:PRO1146 4.7 13.4 1.0 CA A:CYS1145 4.7 12.4 1.0 H A:CYS1145 4.8 13.2 1.0 HB2 A:ALA1147 4.9 18.5 1.0 HG22 A:VAL1151 4.9 16.3 1.0

A.N.Matthew, C.A.Schiffer. Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published.