Zinc in PDB 4a1t: Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data)

All present enzymatic activity of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data):
3.4.21.98; 3.6.1.15; 3.6.4.13;

The structure of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data), PDB code: 4a1t was solved by S.Schmelz, J.Kuegler, J.Collins, D.W.Heinz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.71 / 2.05
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	93.250, 93.250, 83.010, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 24.5

The structure of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data) also contains other interesting chemical elements:

Potassium	(K)	4 atoms
Chlorine	(Cl)	9 atoms

The binding sites of Zinc atom in the Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data) (pdb code 4a1t). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data), PDB code: 4a1t:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1193 b:34.5 occ:1.00 SG A:CYS145 2.3 21.2 1.0 CL A:CL1189 2.3 25.2 1.0 SG A:CYS97 2.3 26.0 1.0 SG A:CYS99 2.4 32.2 1.0 CB A:CYS145 3.1 20.8 1.0 CB A:CYS99 3.3 32.5 1.0 CB A:CYS97 3.4 24.3 1.0 N A:CYS99 3.7 31.2 1.0 OG A:SER147 3.7 25.5 0.4 CA A:CYS97 3.9 23.7 1.0 N A:THR98 4.0 26.7 1.0 CA A:CYS99 4.0 31.9 1.0 CB A:HIS149 4.3 27.0 1.0 C A:CYS97 4.3 25.1 1.0 CB A:SER147 4.5 25.8 0.4 N A:GLY100 4.6 32.1 1.0 CA A:CYS145 4.6 20.1 1.0 CB A:SER147 4.6 24.9 0.6 C A:CYS99 4.7 31.7 1.0 C A:THR98 4.8 31.4 1.0 CG A:HIS149 4.9 31.5 1.0 OG A:SER147 4.9 23.5 0.6

Zinc binding site 2 out of 2 in the Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data) within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1187 b:31.7 occ:1.00 SG B:CYS97 2.2 32.1 1.0 SG B:CYS99 2.3 37.2 1.0 CL B:CL1185 2.4 28.2 1.0 SG B:CYS145 2.5 21.5 1.0 CB B:CYS145 3.1 22.1 1.0 CB B:CYS99 3.2 35.1 1.0 CB B:CYS97 3.3 30.3 1.0 N B:CYS99 3.5 35.6 1.0 CA B:CYS97 3.9 30.6 1.0 CA B:CYS99 3.9 36.0 1.0 N B:THR98 3.9 34.6 1.0 C B:CYS97 4.3 32.6 1.0 CB B:HIS149 4.4 26.1 1.0 CD2 B:HIS149 4.4 31.6 1.0 N B:GLY100 4.5 35.8 1.0 C B:CYS99 4.6 35.8 1.0 CA B:CYS145 4.6 21.9 1.0 C B:THR98 4.7 37.9 1.0 CG B:HIS149 4.8 29.3 1.0 CB B:SER147 4.9 27.3 1.0 CA B:THR98 4.9 35.5 1.0

J.Kugler, S.Schmelz, J.Gentzsch, S.Haid, E.Pollmann, J.Van Den Heuvel, R.Franke, T.Pietschmann, D.W.Heinz, J.Collins. High Affinity Peptide Inhibitors of the Hepatitis C Virus NS3-4A Protease Refractory to Common Resistant Mutants. J.Biol.Chem. V. 287 39224 2012.
ISSN: ISSN 0021-9258
PubMed: 22965230
DOI: 10.1074/JBC.M112.393843