Chlorine in PDB 5eqs: Crystal Structure of A Genotype 1A/3A Chimeric Hcv NS3/4A Protease in Complex with Asunaprevir

The structure of Crystal Structure of A Genotype 1A/3A Chimeric Hcv NS3/4A Protease in Complex with Asunaprevir, PDB code: 5eqs was solved by D.Soumana, N.K.Yilmaz, A.Ali, K.L.Prachanronarong, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.33 / 1.84
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.115, 60.334, 79.646, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 24.5

The structure of Crystal Structure of A Genotype 1A/3A Chimeric Hcv 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 A Genotype 1A/3A Chimeric Hcv NS3/4A Protease in Complex with Asunaprevir (pdb code 5eqs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of A Genotype 1A/3A Chimeric Hcv NS3/4A Protease in Complex with Asunaprevir, PDB code: 5eqs:

Chlorine binding site 1 out of 1 in the Crystal Structure of A Genotype 1A/3A Chimeric Hcv 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 A Genotype 1A/3A Chimeric Hcv NS3/4A Protease in Complex with Asunaprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:13.2 occ:1.00 CL1 A:2R91201 0.0 13.2 1.0 C32 A:2R91201 1.7 7.0 1.0 C31 A:2R91201 2.7 13.2 1.0 C33 A:2R91201 2.7 8.0 1.0 H12 A:2R91201 2.8 15.8 1.0 H13 A:2R91201 2.9 9.6 1.0 HE22 A:GLN1168 3.2 16.6 1.0 H40 A:2R91201 3.2 14.6 1.0 HD2 A:ARG1155 3.3 16.4 1.0 H38 A:2R91201 3.3 14.6 1.0 H39 A:2R91201 3.3 14.6 1.0 C47 A:2R91201 3.5 12.2 1.0 HG2 A:ARG1155 3.5 14.9 1.0 NE2 A:GLN1168 3.5 13.8 1.0 OE1 A:GLN1168 3.6 19.2 1.0 HE A:ARG1155 3.7 16.9 1.0 CD A:GLN1168 3.7 18.7 1.0 NE A:ARG1155 3.7 14.1 1.0 CD A:ARG1155 3.9 13.7 1.0 C30 A:2R91201 4.0 10.6 1.0 C15 A:2R91201 4.0 11.5 1.0 HE21 A:GLN1168 4.0 16.6 1.0 HB3 A:ALA1156 4.1 11.5 1.0 HB2 A:ALA1156 4.2 11.5 1.0 CG A:ARG1155 4.2 12.4 1.0 CZ A:ARG1155 4.3 17.3 1.0 C14 A:2R91201 4.5 7.0 1.0 CB A:ALA1156 4.6 9.6 1.0 HG3 A:GLN1168 4.7 17.9 1.0 HH11 A:ARG1155 4.7 21.3 1.0 HG3 A:ARG1155 4.8 14.9 1.0 HD3 A:ARG1155 4.8 16.4 1.0 NH1 A:ARG1155 4.8 17.8 1.0 CG A:GLN1168 4.8 14.9 1.0 H11 A:2R91201 4.8 12.7 1.0 HB3 A:GLN1168 4.8 17.3 1.0 NH2 A:ARG1155 4.9 14.7 1.0 HH21 A:ARG1155 4.9 17.6 1.0 HB3 A:ARG1155 4.9 13.4 1.0 HB1 A:ALA1156 5.0 11.5 1.0

D.I.Soumana, N.Kurt Yilmaz, A.Ali, K.L.Prachanronarong, C.A.Schiffer. Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease. J.Am.Chem.Soc. V. 138 11850 2016.
ISSN: ESSN 1520-5126
PubMed: 27512818
DOI: 10.1021/JACS.6B06454