Chlorine in PDB 3cso: Hcv Polymerase in Complex with A 1,5 Benzodiazepine Inhibitor

All present enzymatic activity of Hcv Polymerase in Complex with A 1,5 Benzodiazepine Inhibitor:
2.7.7.48;

The structure of Hcv Polymerase in Complex with A 1,5 Benzodiazepine Inhibitor, PDB code: 3cso was solved by O.Nyanguile, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	83.05 / 2.71
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.962, 108.224, 133.304, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 23.9

The binding sites of Chlorine atom in the Hcv Polymerase in Complex with A 1,5 Benzodiazepine Inhibitor (pdb code 3cso). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hcv Polymerase in Complex with A 1,5 Benzodiazepine Inhibitor, PDB code: 3cso:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hcv Polymerase in Complex with A 1,5 Benzodiazepine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hcv Polymerase in Complex with A 1,5 Benzodiazepine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl579 b:43.6 occ:1.00 CL36 A:XNI579 0.0 43.6 1.0 C21 A:XNI579 1.7 32.0 1.0 C22 A:XNI579 2.6 30.7 1.0 C20 A:XNI579 2.7 31.7 1.0 O25 A:XNI579 2.9 32.5 1.0 OD1 A:ASN316 3.0 58.9 1.0 NH2 A:ARG200 3.4 28.9 1.0 CG A:ASN316 3.5 39.2 1.0 CE1 A:TYR448 3.6 34.6 1.0 SG A:CYS366 3.6 46.3 1.0 O A:HOH662 3.8 21.5 1.0 CB A:ASN316 3.9 35.9 1.0 CE1 A:PHE193 3.9 23.8 1.0 C23 A:XNI579 3.9 34.1 1.0 C16 A:XNI579 4.0 33.9 1.0 CZ A:TYR448 4.1 35.7 1.0 CZ A:ARG200 4.1 28.5 1.0 CD1 A:TYR448 4.2 32.7 1.0 C26 A:XNI579 4.3 35.2 1.0 OH A:TYR448 4.3 35.1 1.0 CD1 A:PHE193 4.3 25.5 1.0 ND2 A:ASN316 4.3 41.0 1.0 NE A:ARG200 4.4 30.3 1.0 C32 A:XNI579 4.4 30.8 1.0 C24 A:XNI579 4.5 37.9 1.0 CB A:CYS366 4.5 38.2 1.0 CZ A:PHE193 4.8 23.1 1.0 C27 A:XNI579 4.8 33.6 1.0

Chlorine binding site 2 out of 2 in the Hcv Polymerase in Complex with A 1,5 Benzodiazepine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hcv Polymerase in Complex with A 1,5 Benzodiazepine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl579 b:47.1 occ:1.00 CL36 B:XNI579 0.0 47.1 1.0 C21 B:XNI579 1.7 42.6 1.0 C20 B:XNI579 2.7 40.6 1.0 C22 B:XNI579 2.7 42.7 1.0 O25 B:XNI579 2.9 40.0 1.0 OD1 B:ASN316 3.2 42.8 1.0 CE1 B:TYR448 3.6 37.3 1.0 CG B:ASN316 3.6 34.8 1.0 SG B:CYS366 3.7 50.9 1.0 NH2 B:ARG200 3.9 31.0 1.0 C16 B:XNI579 4.0 42.7 1.0 C23 B:XNI579 4.0 41.1 1.0 CB B:ASN316 4.0 34.5 1.0 CE1 B:PHE193 4.1 22.2 1.0 CZ B:TYR448 4.1 35.7 1.0 CD1 B:TYR448 4.2 38.1 1.0 OH B:TYR448 4.2 34.3 1.0 ND2 B:ASN316 4.2 35.3 1.0 C26 B:XNI579 4.3 37.9 1.0 CD1 B:PHE193 4.4 21.7 1.0 NE B:ARG200 4.4 31.3 1.0 CZ B:ARG200 4.5 25.4 1.0 C24 B:XNI579 4.5 41.5 1.0 CB B:CYS366 4.6 38.9 1.0 C32 B:XNI579 4.7 38.0 1.0 CZ B:PHE193 4.9 20.6 1.0 C27 B:XNI579 4.9 37.9 1.0

O.Nyanguile, F.Pauwels, W.Van Den Broeck, C.W.Boutton, L.Quirynen, T.Ivens, L.Van Der Helm, G.Vandercruyssen, W.Mostmans, F.Delouvroy, P.Dehertogh, M.D.Cummings, J.F.Bonfanti, K.A.Simmen, P.Raboisson. 1,5-Benzodiazepines, A Novel Class of Hepatitis C Virus Polymerase Nonnucleoside Inhibitors. Antimicrob.Agents Chemother. V. 52 4420 2008.
ISSN: ISSN 0066-4804
PubMed: 18852280
DOI: 10.1128/AAC.00669-08