Chlorine in PDB 4wf8: Crystal Structure of NS3/4A Protease in Complex with Asunaprevir

The structure of Crystal Structure of NS3/4A Protease in Complex with Asunaprevir, PDB code: 4wf8 was solved by C.A.Schiffer, D.I.Soumana, A.Ali, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.59 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.350, 60.893, 80.875, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 21.8

The structure of Crystal Structure of NS3/4A Protease in Complex with Asunaprevir also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of NS3/4A Protease in Complex with Asunaprevir (pdb code 4wf8). 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 NS3/4A Protease in Complex with Asunaprevir, PDB code: 4wf8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of NS3/4A Protease in Complex with Asunaprevir


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 NS3/4A Protease in Complex with Asunaprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1202 b:38.0 occ:1.00 HE A:ARG1011 1.9 19.7 1.0 HD22 A:ASN1027 2.4 30.0 1.0 NE A:ARG1011 2.6 16.4 1.0 O A:ILE994 2.7 10.3 1.0 O A:HOH1413 2.8 21.7 1.0 OD2 A:ASP1025 2.8 15.8 1.0 HH21 A:ARG1011 2.8 43.8 1.0 ND2 A:ASN1027 3.0 25.0 1.0 OD1 A:ASP1025 3.0 17.6 1.0 HD2 A:ARG1011 3.1 23.8 1.0 HB2 A:ARG1011 3.2 20.6 1.0 CG A:ASP1025 3.2 16.9 1.0 HD21 A:ASN1027 3.2 30.0 1.0 CD A:ARG1011 3.4 19.9 1.0 HB2 A:ASN1027 3.5 17.5 1.0 NH2 A:ARG1011 3.5 36.5 1.0 CZ A:ARG1011 3.5 31.6 1.0 HG12 A:VAL993 3.8 13.4 1.0 C A:ILE994 3.9 8.9 1.0 HB A:ILE994 3.9 13.1 1.0 HG13 A:VAL993 3.9 13.4 1.0 CG A:ASN1027 3.9 19.2 1.0 CB A:ARG1011 4.0 17.2 1.0 CG A:ARG1011 4.1 26.4 1.0 HG3 A:ARG1011 4.2 31.6 1.0 CB A:ASN1027 4.2 14.6 1.0 HG21 A:THR1019 4.2 16.1 1.0 HB3 A:ARG1011 4.2 20.6 1.0 HD3 A:ARG1011 4.2 23.8 1.0 HH22 A:ARG1011 4.2 43.8 1.0 CG1 A:VAL993 4.2 11.2 1.0 HA A:VAL995 4.3 9.7 1.0 H A:ILE994 4.4 12.2 1.0 HG11 A:VAL993 4.5 13.4 1.0 O A:HOH1423 4.5 27.7 1.0 HB3 A:ASN1027 4.6 17.5 1.0 CB A:ASP1025 4.6 18.6 1.0 CA A:ILE994 4.6 7.5 1.0 N A:ILE994 4.6 10.2 1.0 HG1 A:THR1010 4.6 15.6 1.0 CB A:ILE994 4.6 10.9 1.0 O A:HOH1410 4.6 11.8 1.0 H A:ASN1027 4.7 18.1 1.0 O A:HOH1411 4.7 23.3 1.0 HB2 A:ASP1025 4.7 22.3 1.0 HG22 A:ILE994 4.7 13.7 1.0 NH1 A:ARG1011 4.7 29.5 1.0 O A:HOH1404 4.7 23.3 1.0 OG1 A:THR1010 4.8 13.0 1.0 N A:VAL995 4.9 8.6 1.0 OD1 A:ASN1027 4.9 19.5 1.0 HG2 A:ARG1011 5.0 31.6 1.0 HH11 A:ARG1011 5.0 35.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of NS3/4A Protease in Complex with Asunaprevir


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 NS3/4A Protease in Complex with Asunaprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1203 b:20.0 occ:1.00 CL1 A:2R91203 0.0 20.0 1.0 C32 A:2R91203 1.7 20.0 1.0 C31 A:2R91203 2.7 20.0 1.0 C33 A:2R91203 2.7 20.0 1.0 H12 A:2R91203 2.7 20.0 1.0 H13 A:2R91203 2.8 20.0 1.0 H40 A:2R91203 3.2 20.0 1.0 HE A:ARG1155 3.3 14.2 1.0 H38 A:2R91203 3.3 20.0 1.0 OD2 A:ASP1168 3.3 24.2 1.0 H39 A:2R91203 3.4 20.0 1.0 NE A:ARG1155 3.5 11.8 1.0 O A:HOH1484 3.5 39.7 1.0 C47 A:2R91203 3.5 20.0 1.0 HD2 A:ARG1155 3.5 9.7 1.0 HG2 A:ARG1155 3.8 9.2 1.0 CD A:ARG1155 3.9 8.1 1.0 CZ A:ARG1155 3.9 13.7 1.0 C30 A:2R91203 3.9 20.0 1.0 CG A:ASP1168 3.9 10.9 1.0 C15 A:2R91203 4.0 20.0 1.0 HH11 A:ARG1155 4.1 16.8 1.0 HB3 A:ALA1156 4.1 14.5 1.0 OD1 A:ASP1168 4.2 26.9 1.0 NH1 A:ARG1155 4.2 14.0 1.0 HB2 A:ALA1156 4.3 14.5 1.0 CG A:ARG1155 4.4 7.7 1.0 C14 A:2R91203 4.5 20.0 1.0 CB A:ALA1156 4.7 12.1 1.0 H11 A:2R91203 4.7 20.0 1.0 NH2 A:ARG1155 4.7 11.5 1.0 HH12 A:ARG1155 4.8 16.8 1.0 HD3 A:ARG1155 4.8 9.7 1.0 HB3 A:ASP1168 4.8 9.5 1.0 HH21 A:ARG1155 4.9 13.8 1.0 HB3 A:ARG1155 4.9 7.4 1.0 CB A:ASP1168 5.0 7.9 1.0 C45 A:2R91203 5.0 20.0 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