Zinc in PDB 4a1x: Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data)

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

The structure of Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data), PDB code: 4a1x was solved by S.Schmelz, J.Kuegler, J.Collins, D.Heinz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.82 / 1.90
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	93.320, 93.320, 82.400, 90.00, 90.00, 120.00
R / Rfree (%)	18.237 / 18.237

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

Chlorine

(Cl)

13 atoms

The binding sites of Zinc atom in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) (pdb code 4a1x). 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 Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data), PDB code: 4a1x:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron 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 Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1181 b:42.8 occ:1.00 SG A:CYS97 2.3 34.3 1.0 O A:HOH2067 2.3 23.4 1.0 SG A:CYS145 2.4 27.8 1.0 SG A:CYS99 2.4 44.7 1.0 CB A:CYS145 3.1 25.1 1.0 CB A:CYS97 3.3 32.3 1.0 CB A:CYS99 3.3 41.7 1.0 OG A:SER147 3.7 32.1 0.4 N A:CYS99 3.7 43.3 1.0 CA A:CYS97 3.9 32.0 1.0 CA A:CYS99 4.0 42.0 1.0 N A:THR98 4.1 38.4 1.0 CB A:HIS149 4.4 28.1 1.0 ND1 A:HIS149 4.4 38.8 1.0 C A:CYS97 4.4 34.6 1.0 CA A:CYS145 4.6 23.3 1.0 N A:GLY100 4.6 42.0 1.0 C A:CYS99 4.7 42.1 1.0 CB A:SER147 4.8 29.4 0.6 OG A:SER147 4.9 30.3 0.6 CG A:HIS149 4.9 34.5 1.0 O A:HOH2066 4.9 40.9 1.0 C A:THR98 4.9 44.4 1.0 CB A:SER147 4.9 30.4 0.4 CD A:PRO146 5.0 28.7 1.0 N A:SER101 5.0 35.4 1.0

Zinc binding site 2 out of 2 in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron 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 Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1182 b:62.5 occ:1.00 O B:HOH2068 2.3 31.3 1.0 SG B:CYS97 2.4 43.4 1.0 SG B:CYS99 2.6 54.8 1.0 SG B:CYS145 2.6 32.8 1.0 CB B:CYS145 3.2 28.2 1.0 CB B:CYS97 3.4 38.8 1.0 CB B:CYS99 3.4 52.3 1.0 N B:CYS99 3.7 50.9 1.0 OG B:SER147 3.8 34.5 0.7 CA B:CYS97 3.9 40.0 1.0 N B:THR98 4.0 46.0 1.0 CA B:CYS99 4.0 51.7 1.0 C B:CYS97 4.3 41.8 1.0 CB B:HIS149 4.4 31.3 1.0 ND1 B:HIS149 4.5 40.4 1.0 CA B:CYS145 4.7 26.3 1.0 N B:GLY100 4.7 51.4 1.0 C B:CYS99 4.7 52.6 1.0 C B:THR98 4.8 50.8 1.0 CG B:HIS149 4.9 36.1 1.0 CB B:SER147 5.0 34.2 0.7

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