Zinc in PDB 2oc8: Structure of Hepatitis C Viral NS3 Protease Domain Complexed with NS4A Peptide and Ketoamide SCH503034

The structure of Structure of Hepatitis C Viral NS3 Protease Domain Complexed with NS4A Peptide and Ketoamide SCH503034, PDB code: 2oc8 was solved by A.J.Prongay, Z.Guo, N.Yao, T.Fischmann, C.Strickland, J.Myers, P.C.Weber, B.Malcolm, B.M.Beyer, R.Ingram, J.Pichardo, Z.Hong, W.W.Prosise, L.Ramanathan, S.S.Taremi, T.Yarosh-Tomaine, R.Zhang, M.Senior, R.S.Yang, A.Arasappan, F.Bennett, S.L.Bogen, K.Chen, E.Jao, Y.T.Liu, R.G.Lovey, A.K.Saksena, S.Venkatraman, V.Girijavallabhan, F.G.Njoroge, V.Madison, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.66
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	223.871, 223.871, 74.962, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 27.8

The binding sites of Zinc atom in the Structure of Hepatitis C Viral NS3 Protease Domain Complexed with NS4A Peptide and Ketoamide SCH503034 (pdb code 2oc8). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of Hepatitis C Viral NS3 Protease Domain Complexed with NS4A Peptide and Ketoamide SCH503034, PDB code: 2oc8:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Structure of Hepatitis C Viral NS3 Protease Domain Complexed with NS4A Peptide and Ketoamide SCH503034


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Hepatitis C Viral NS3 Protease Domain Complexed with NS4A Peptide and Ketoamide SCH503034 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn901 b:65.2 occ:1.00 O A:HOH1022 1.5 29.9 1.0 SG A:CYS97 2.2 45.8 1.0 SG A:CYS145 2.2 39.9 1.0 SG A:CYS99 2.3 75.8 1.0 CB A:CYS145 3.3 31.6 1.0 CB A:CYS97 3.5 56.7 1.0 CB A:CYS99 3.6 72.0 1.0 CA A:CYS97 3.8 57.4 1.0 OG A:SER101 3.8 83.3 1.0 N A:THR98 4.1 68.7 1.0 C A:CYS97 4.1 65.0 1.0 N A:CYS99 4.2 74.4 1.0 CB A:ALA147 4.3 37.9 1.0 CB A:HIS149 4.3 35.5 1.0 CA A:CYS99 4.4 72.4 1.0 C A:THR98 4.5 75.2 1.0 CG A:HIS149 4.7 38.5 1.0 CA A:CYS145 4.7 34.0 1.0 C A:CYS99 4.9 71.5 1.0 O A:CYS97 4.9 70.4 1.0 O A:THR98 4.9 79.2 1.0 CD2 A:HIS149 4.9 46.1 1.0 CB A:SER101 5.0 78.6 1.0 CA A:THR98 5.0 70.4 1.0 N A:ALA147 5.0 37.5 1.0

Zinc binding site 2 out of 2 in the Structure of Hepatitis C Viral NS3 Protease Domain Complexed with NS4A Peptide and Ketoamide SCH503034


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Hepatitis C Viral NS3 Protease Domain Complexed with NS4A Peptide and Ketoamide SCH503034 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn902 b:46.2 occ:1.00 O C:HOH911 1.9 11.4 1.0 SG C:CYS97 2.0 36.4 1.0 SG C:CYS145 2.1 30.8 1.0 SG C:CYS99 2.4 54.3 1.0 CB C:CYS145 3.2 29.2 1.0 CB C:CYS97 3.4 35.8 1.0 CB C:CYS99 3.6 52.4 1.0 N C:CYS99 3.7 50.3 1.0 N C:THR98 3.7 49.0 1.0 CA C:CYS97 3.8 41.2 1.0 CA C:CYS99 4.2 51.0 1.0 CB C:HIS149 4.2 27.7 1.0 C C:CYS97 4.2 45.5 1.0 CB C:ALA147 4.4 37.8 1.0 CG C:HIS149 4.5 30.4 1.0 C C:THR98 4.6 49.9 1.0 CA C:CYS145 4.6 29.9 1.0 CA C:THR98 4.7 49.5 1.0 C C:CYS99 4.8 50.7 1.0 N C:GLY100 4.8 50.8 1.0 ND1 C:HIS149 4.8 36.4 1.0 N C:ALA147 4.9 42.6 1.0 C C:CYS145 4.9 31.5 1.0

A.J.Prongay, Z.Guo, N.Yao, J.Pichardo, T.Fischmann, C.Strickland, J.Myers, P.C.Weber, B.M.Beyer, R.Ingram, Z.Hong, W.W.Prosise, L.Ramanathan, S.S.Taremi, T.Yarosh-Tomaine, R.Zhang, M.Senior, R.S.Yang, B.Malcolm, A.Arasappan, F.Bennett, S.L.Bogen, K.Chen, E.Jao, Y.T.Liu, R.G.Lovey, A.K.Saksena, S.Venkatraman, V.Girijavallabhan, F.G.Njoroge, V.Madison. Discovery of the Hcv NS3/4A Protease Inhibitor (1R,5S)-N-[3-Amino-1-(Cyclobutylmethyl)-2,3-Dioxopropyl]-3- [2(S)-[[[(1,1-Dimethylethyl)Amino]Carbonyl]Amino]-3,3- Dimethyl-1-Oxobutyl]- 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexan-2(S)-Carboxamide (Sch 503034) II. Key Steps in Structure-Based Optimization. J.Med.Chem. V. 50 2310 2007.
ISSN: ISSN 0022-2623
PubMed: 17444623
DOI: 10.1021/JM060173K