Zinc in PDB 2oc0: Structure of NS3 Complexed with A Ketoamide Inhibitor SCH491762

The structure of Structure of NS3 Complexed with A Ketoamide Inhibitor SCH491762, PDB code: 2oc0 was solved by A.J.Prongay, Z.Guo, N.Yao, T.Fischmann, C.Strickland, J.Myers Jr., 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.Yang, A.Arasappan, F.Bennett, S.F.Bogen, K.Chen, E.Jao, Y.Liu, R.G.Love, 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 / 2.30
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	224.264, 224.264, 75.451, 90.00, 90.00, 120.00
R / Rfree (%)	19.9 / 25.4

The binding sites of Zinc atom in the Structure of NS3 Complexed with A Ketoamide Inhibitor SCH491762 (pdb code 2oc0). 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 NS3 Complexed with A Ketoamide Inhibitor SCH491762, PDB code: 2oc0:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Structure of NS3 Complexed with A Ketoamide Inhibitor SCH491762


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of NS3 Complexed with A Ketoamide Inhibitor SCH491762 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn901 b:39.9 occ:1.00 O A:HOH1000 1.8 15.2 1.0 SG A:CYS97 2.1 34.0 1.0 SG A:CYS145 2.2 37.9 1.0 SG A:CYS99 2.3 42.6 1.0 CB A:CYS145 3.1 32.1 1.0 CB A:CYS99 3.4 45.7 1.0 CB A:CYS97 3.4 39.7 1.0 N A:CYS99 3.7 52.3 1.0 CA A:CYS97 3.9 39.6 1.0 N A:THR98 3.9 48.5 1.0 CA A:CYS99 4.0 48.7 1.0 CB A:HIS149 4.3 29.6 1.0 C A:CYS97 4.4 44.9 1.0 CA A:CYS145 4.6 31.8 1.0 C A:CYS99 4.6 48.2 1.0 O A:HOH1081 4.6 53.1 1.0 N A:GLY100 4.6 47.4 1.0 CB A:ALA147 4.7 25.4 1.0 O A:HOH1038 4.7 61.7 1.0 C A:THR98 4.8 52.6 1.0 CG A:HIS149 4.8 29.9 1.0 CD2 A:HIS149 4.8 35.8 1.0 CB A:SER101 4.9 45.8 1.0 N A:SER101 5.0 44.2 1.0 CA A:THR98 5.0 51.6 1.0

Zinc binding site 2 out of 2 in the Structure of NS3 Complexed with A Ketoamide Inhibitor SCH491762


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of NS3 Complexed with A Ketoamide Inhibitor SCH491762 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn902 b:34.7 occ:1.00 SG C:CYS145 2.1 29.8 1.0 O C:HOH915 2.1 9.9 1.0 SG C:CYS97 2.2 35.1 1.0 SG C:CYS99 2.4 39.1 1.0 CB C:CYS145 3.3 28.8 1.0 CB C:CYS99 3.4 38.0 1.0 CB C:CYS97 3.5 32.1 1.0 N C:CYS99 3.6 42.2 1.0 CA C:CYS97 3.9 33.8 1.0 N C:THR98 3.9 38.7 1.0 CA C:CYS99 4.0 42.3 1.0 CB C:HIS149 4.2 21.0 1.0 C C:CYS97 4.4 35.5 1.0 CB C:ALA147 4.4 20.8 1.0 C C:CYS99 4.6 44.1 1.0 N C:GLY100 4.6 46.2 1.0 C C:THR98 4.7 42.0 1.0 CG C:HIS149 4.7 24.3 1.0 CA C:CYS145 4.7 26.7 1.0 ND1 C:HIS149 4.7 28.5 1.0 CA C:THR98 4.9 40.0 1.0 N C:ALA147 4.9 29.0 1.0

A.J.Prongay, Z.Guo, N.Yao, J.Pichardo, T.Fischmann, C.Strickland, J.Myers Jr., 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