Chlorine 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:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1201 b:20.0 occ:1.00 CL1 A:3M71201 0.0 20.0 1.0 C03 A:3M71201 1.7 20.0 1.0 C02 A:3M71201 2.6 20.0 1.0 C05 A:3M71201 2.7 20.0 1.0 H021 A:3M71201 2.7 20.0 1.0 H051 A:3M71201 2.9 20.0 1.0 H312 A:3M71201 3.3 20.0 1.0 HE A:ARG1155 3.4 16.2 1.0 HD2 A:ARG1155 3.4 11.5 1.0 NE A:ARG1155 3.5 13.5 1.0 H311 A:3M71201 3.5 20.0 1.0 HG2 A:ARG1155 3.5 14.2 1.0 C31 A:3M71201 3.8 20.0 1.0 OD1 A:ASP1168 3.8 8.8 1.0 CD A:ARG1155 3.8 9.6 1.0 C01 A:3M71201 3.9 20.0 1.0 CZ A:ARG1155 3.9 2.2 1.0 H313 A:3M71201 3.9 20.0 1.0 C06 A:3M71201 4.0 20.0 1.0 HB2 A:ALA1156 4.0 7.4 1.0 HB3 A:ALA1156 4.1 7.4 1.0 CG A:ARG1155 4.1 11.9 1.0 CG A:ASP1168 4.2 10.4 1.0 HH11 A:ARG1155 4.2 13.4 1.0 NH1 A:ARG1155 4.3 11.2 1.0 C07 A:3M71201 4.4 20.0 1.0 CB A:ALA1156 4.4 6.2 1.0 HG3 A:ARG1155 4.5 14.2 1.0 OD2 A:ASP1168 4.5 21.8 1.0 HB3 A:ASP1168 4.5 16.5 1.0 NH2 A:ARG1155 4.6 18.3 1.0 H011 A:3M71201 4.6 20.0 1.0 HH21 A:ARG1155 4.7 22.0 1.0 HB1 A:ALA1156 4.7 7.4 1.0 HD3 A:ARG1155 4.7 11.5 1.0 HH12 A:ARG1155 4.9 13.4 1.0 CB A:ASP1168 4.9 13.8 1.0 HH21 A:ARG1123 5.0 14.7 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1201 b:20.0 occ:1.00 CL1 B:3M71201 0.0 20.0 1.0 C03 B:3M71201 1.7 20.0 1.0 C05 B:3M71201 2.7 20.0 1.0 C02 B:3M71201 2.7 20.0 1.0 H051 B:3M71201 2.8 20.0 1.0 H021 B:3M71201 2.9 20.0 1.0 H311 B:3M71201 3.4 20.0 1.0 H313 B:3M71201 3.4 20.0 1.0 HG2 B:ARG1155 3.4 17.7 1.0 HE B:ARG1155 3.5 17.7 1.0 HD2 B:ARG1155 3.5 12.6 1.0 NE B:ARG1155 3.6 14.8 1.0 C31 B:3M71201 3.8 20.0 1.0 HB2 B:ALA1156 3.8 11.1 1.0 H312 B:3M71201 3.8 20.0 1.0 CD B:ARG1155 3.9 10.5 1.0 HB3 B:ALA1156 3.9 11.1 1.0 O B:HOH1320 3.9 26.8 1.0 OD1 B:ASP1168 3.9 15.2 1.0 C06 B:3M71201 4.0 20.0 1.0 C01 B:3M71201 4.0 20.0 1.0 CG B:ASP1168 4.1 12.2 1.0 CZ B:ARG1155 4.1 2.5 1.0 CG B:ARG1155 4.1 14.8 1.0 OD2 B:ASP1168 4.1 26.8 1.0 CB B:ALA1156 4.3 9.3 1.0 HH11 B:ARG1155 4.4 11.9 1.0 HG3 B:ARG1155 4.4 17.7 1.0 HB3 B:ASP1168 4.4 9.7 1.0 C07 B:3M71201 4.5 20.0 1.0 NH1 B:ARG1155 4.5 9.9 1.0 HB1 B:ALA1156 4.5 11.1 1.0 H011 B:3M71201 4.7 20.0 1.0 NH2 B:ARG1155 4.7 6.5 1.0 CB B:ASP1168 4.8 8.1 1.0 HD3 B:ARG1155 4.8 12.6 1.0 HH21 B:ARG1155 4.8 7.8 1.0 HH21 B:ARG1123 5.0 17.0 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