Chlorine in PDB 2gc8: Structure of A Proline Sulfonamide Inhibitor Bound to Hcv NS5B Polymerase

All present enzymatic activity of Structure of A Proline Sulfonamide Inhibitor Bound to Hcv NS5B Polymerase:
2.7.7.48;

The structure of Structure of A Proline Sulfonamide Inhibitor Bound to Hcv NS5B Polymerase, PDB code: 2gc8 was solved by A.Gopalsamy, R.Chopra, K.Lim, G.Ciszewski, M.Shi, K.J.Curran, S.F.Sukits, K.Svenson, J.Bard, J.W.Ellingboe, A.Agarwal, G.Krishnamurthy, A.Y.Howe, M.Orlowski, B.Feld, J.O'connell, T.S.Mansour, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.01 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.809, 105.910, 126.624, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Structure of A Proline Sulfonamide Inhibitor Bound to Hcv NS5B Polymerase (pdb code 2gc8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of A Proline Sulfonamide Inhibitor Bound to Hcv NS5B Polymerase, PDB code: 2gc8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of A Proline Sulfonamide Inhibitor Bound to Hcv NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of A Proline Sulfonamide Inhibitor Bound to Hcv NS5B Polymerase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl579 b:31.8 occ:1.00 CL A:885579 0.0 31.8 1.0 C7 A:885579 1.7 33.0 1.0 C6 A:885579 2.7 32.5 1.0 C2 A:885579 2.8 32.9 1.0 C1 A:885579 3.2 33.8 1.0 CB A:CYS366 3.4 26.4 1.0 CD A:ARG200 3.5 15.5 1.0 NE A:ARG200 3.6 16.2 1.0 CD2 A:LEU384 3.9 23.8 1.0 CZ A:ARG200 3.9 19.4 1.0 SG A:CYS366 4.0 27.2 1.0 C5 A:885579 4.1 33.3 1.0 C3 A:885579 4.1 32.6 1.0 NH2 A:ARG200 4.2 14.9 1.0 OG A:SER368 4.3 26.2 1.0 O A:CYS366 4.4 27.4 1.0 O A:HOH590 4.4 20.0 1.0 O A:HOH616 4.5 19.1 1.0 C4 A:885579 4.6 33.2 1.0 NH1 A:ARG200 4.6 16.7 1.0 O A:SER365 4.6 24.2 1.0 CB A:SER368 4.7 23.3 1.0 CA A:CYS366 4.7 26.0 1.0 C A:CYS366 4.9 25.7 1.0

Chlorine binding site 2 out of 2 in the Structure of A Proline Sulfonamide Inhibitor Bound to Hcv NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of A Proline Sulfonamide Inhibitor Bound to Hcv NS5B Polymerase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl579 b:28.0 occ:1.00 CL B:885579 0.0 28.0 1.0 C7 B:885579 1.7 29.9 1.0 C6 B:885579 2.7 29.2 1.0 C2 B:885579 2.8 29.4 1.0 C1 B:885579 3.2 29.4 1.0 CB B:CYS366 3.4 22.7 1.0 CD B:ARG200 3.5 18.3 1.0 NE B:ARG200 3.5 16.0 1.0 CZ B:ARG200 3.8 19.8 1.0 NH2 B:ARG200 4.0 13.5 1.0 SG B:CYS366 4.0 25.0 1.0 C5 B:885579 4.1 29.4 1.0 CD2 B:LEU384 4.1 21.1 1.0 C3 B:885579 4.1 29.5 1.0 O B:HOH596 4.2 21.3 1.0 O B:CYS366 4.3 23.0 1.0 OG B:SER368 4.3 26.3 1.0 O B:HOH680 4.4 19.9 1.0 NH1 B:ARG200 4.5 17.0 1.0 C4 B:885579 4.6 30.0 1.0 O B:SER365 4.6 21.6 1.0 CB B:SER368 4.7 23.2 1.0 CA B:CYS366 4.7 23.5 1.0 C B:CYS366 4.9 23.1 1.0 OH B:TYR448 4.9 18.8 1.0 CG B:ARG200 5.0 17.6 1.0

A.Gopalsamy, R.Chopra, K.Lim, G.Ciszewski, M.Shi, K.J.Curran, S.F.Sukits, K.Svenson, J.Bard, J.W.Ellingboe, A.Agarwal, G.Krishnamurthy, A.Y.Howe, M.Orlowski, B.Feld, J.O'connell, T.S.Mansour. Discovery of Proline Sulfonamides As Potent and Selective Hepatitis C Virus NS5B Polymerase Inhibitors. Evidence For A New NS5B Polymerase Binding Site. J.Med.Chem. V. 49 3052 2006.
ISSN: ISSN 0022-2623
PubMed: 16722622
DOI: 10.1021/JM060168G