Zinc in PDB 4wh8: Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog.

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog., PDB code: 4wh8 was solved by D.I.Soumana, A.Ali, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.87 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.412, 54.975, 59.859, 90.00, 90.09, 90.00
R / Rfree (%)	17.1 / 23.9

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog. also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog. (pdb code 4wh8). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog., PDB code: 4wh8:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog.


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 An Asunaprevir P1-P3 Macrocyclic Analog. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1204 b:0.5 occ:1.00 HB2 A:CYS1099 1.6 7.0 1.0 HG A:CYS1145 1.7 1.3 1.0 CB A:CYS1099 2.2 5.8 1.0 SG A:CYS1099 2.3 31.1 1.0 HD1 A:HIS1149 2.3 41.4 1.0 SG A:CYS1097 2.5 7.9 1.0 HG A:CYS1099 2.6 37.3 1.0 N A:CYS1099 2.9 14.2 1.0 HG A:CYS1097 2.9 9.5 1.0 SG A:CYS1145 2.9 1.1 1.0 HB3 A:CYS1099 3.0 7.0 1.0 CA A:CYS1099 3.1 10.6 1.0 ND1 A:HIS1149 3.2 34.5 1.0 H A:THR1098 3.3 14.8 1.0 HB2 A:HIS1149 3.4 21.2 1.0 HA A:CYS1097 3.7 10.9 1.0 HA A:CYS1099 3.8 12.7 1.0 N A:THR1098 3.8 12.3 1.0 CB A:CYS1097 3.9 3.4 1.0 HB3 A:CYS1145 3.9 12.3 1.0 HB2 A:CYS1145 3.9 12.3 1.0 CB A:CYS1145 3.9 10.2 1.0 HB3 A:ALA1147 4.0 3.7 1.0 CB A:HIS1149 4.0 17.7 1.0 HB3 A:HIS1149 4.0 21.2 1.0 CG A:HIS1149 4.0 36.4 1.0 C A:THR1098 4.1 8.6 1.0 HB2 A:CYS1097 4.1 4.1 1.0 C A:CYS1099 4.1 7.3 1.0 CA A:CYS1097 4.2 9.1 1.0 CE1 A:HIS1149 4.2 13.6 1.0 HE1 A:HIS1149 4.3 16.3 1.0 C A:CYS1097 4.4 15.0 1.0 N A:GLY1100 4.5 24.5 1.0 H A:SER1101 4.5 12.2 1.0 CA A:THR1098 4.6 18.3 1.0 HB3 A:CYS1097 4.6 4.1 1.0 HB3 A:SER1101 4.7 44.8 1.0 H A:ALA1147 4.8 12.5 1.0 CB A:ALA1147 4.8 3.1 1.0 HB2 A:ALA1147 4.8 3.7 1.0 HG1 A:THR1098 4.8 26.1 1.0 HD2 A:PRO1146 4.9 18.8 1.0 O A:CYS1099 4.9 28.3 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Hcv NS3/4A Protease in Complex with An Asunaprevir P1-P3 Macrocyclic Analog.


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 An Asunaprevir P1-P3 Macrocyclic Analog. within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1202 b:30.0 occ:1.00 HD1 B:HIS1149 1.3 32.7 1.0 SG B:CYS1099 2.2 25.1 1.0 HG B:CYS1099 2.3 30.2 1.0 ND1 B:HIS1149 2.3 27.3 1.0 SG B:CYS1097 2.3 7.1 1.0 SG B:CYS1145 2.5 22.4 1.0 HB2 B:HIS1149 2.6 16.3 1.0 HB2 B:CYS1099 2.9 2.7 1.0 CB B:CYS1099 3.2 2.2 1.0 CG B:HIS1149 3.2 31.6 1.0 H B:CYS1099 3.2 13.1 1.0 HA B:CYS1097 3.2 19.5 1.0 HB2 B:CYS1097 3.4 7.0 1.0 CB B:HIS1149 3.4 13.6 1.0 CE1 B:HIS1149 3.4 0.0 1.0 CB B:CYS1097 3.4 5.8 1.0 HB3 B:CYS1145 3.4 22.4 1.0 HB3 B:ALA1147 3.4 0.0 1.0 CB B:CYS1145 3.4 18.6 1.0 HB2 B:CYS1145 3.4 22.4 1.0 H B:THR1098 3.6 22.9 1.0 HE1 B:HIS1149 3.6 0.0 1.0 CA B:CYS1097 3.8 16.3 1.0 N B:CYS1099 3.9 10.9 1.0 HB3 B:HIS1149 3.9 16.3 1.0 HB3 B:CYS1099 3.9 2.7 1.0 H B:HIS1149 4.0 14.0 1.0 CA B:CYS1099 4.1 5.2 1.0 N B:THR1098 4.2 19.1 1.0 HB3 B:CYS1097 4.2 7.0 1.0 H B:ALA1147 4.2 18.9 1.0 CB B:ALA1147 4.3 0.0 1.0 CD2 B:HIS1149 4.4 17.6 1.0 HB2 B:ALA1147 4.5 0.0 1.0 NE2 B:HIS1149 4.5 0.0 1.0 C B:CYS1097 4.5 16.9 1.0 CA B:HIS1149 4.6 12.2 1.0 HA B:CYS1099 4.7 6.3 1.0 N B:HIS1149 4.7 11.7 1.0 CA B:CYS1145 4.8 13.5 1.0 HB1 B:ALA1147 4.8 0.0 1.0 HG22 B:VAL1151 4.9 2.8 1.0 HD2 B:PRO1146 4.9 21.4 1.0 C B:THR1098 5.0 15.6 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