Zinc in PDB 3kee: Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435

All present enzymatic activity of Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435:
3.4.21.98;

The structure of Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435, PDB code: 3kee was solved by J.D.Lindberg, S.Nystrom, M.D.Cummings, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.80 / 2.40
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	48.034, 54.454, 85.495, 92.44, 93.16, 116.04
R / Rfree (%)	19.6 / 24.6

The binding sites of Zinc atom in the Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435 (pdb code 3kee). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435, PDB code: 3kee:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2000 b:24.3 occ:1.00 SG A:CYS145 2.1 14.6 1.0 SG A:CYS99 2.3 26.4 1.0 O A:HOH190 2.4 2.0 1.0 SG A:CYS97 2.6 19.9 1.0 CB A:CYS145 3.0 16.6 1.0 CB A:CYS97 3.3 19.8 1.0 CB A:CYS99 3.4 24.0 1.0 N A:CYS99 3.8 23.1 1.0 CA A:CYS97 3.8 20.6 1.0 N A:THR98 4.0 21.6 1.0 CA A:CYS99 4.2 24.4 1.0 CB A:HIS149 4.2 13.4 1.0 C A:CYS97 4.3 21.2 1.0 CA A:CYS145 4.5 17.1 1.0 CG A:HIS149 4.6 14.3 1.0 OG A:SER147 4.6 16.7 1.0 CB A:SER147 4.7 18.8 1.0 C A:CYS99 4.8 25.0 1.0 C A:THR98 4.9 22.6 1.0 C A:CYS145 5.0 18.2 1.0 CD2 A:HIS149 5.0 16.7 1.0

Zinc binding site 2 out of 4 in the Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2000 b:32.4 occ:1.00 SG B:CYS99 2.2 26.5 1.0 SG B:CYS145 2.3 22.0 1.0 SG B:CYS97 2.3 25.2 1.0 O B:HOH190 2.5 2.0 1.0 CB B:CYS145 3.1 21.5 1.0 CB B:CYS97 3.3 24.3 1.0 CB B:CYS99 3.4 27.2 1.0 O B:CYS99 3.7 29.5 1.0 CA B:CYS97 3.8 24.5 1.0 N B:CYS99 3.8 27.6 1.0 N B:THR98 4.0 26.2 1.0 CA B:CYS99 4.1 27.9 1.0 C B:CYS97 4.3 25.2 1.0 CB B:HIS149 4.3 19.6 1.0 C B:CYS99 4.4 28.4 1.0 CA B:CYS145 4.6 21.4 1.0 CB B:SER147 4.6 23.0 1.0 OG B:SER147 4.7 24.6 1.0 C B:THR98 4.8 27.3 1.0 CG B:HIS149 4.9 20.4 1.0

Zinc binding site 3 out of 4 in the Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn2000 b:31.8 occ:1.00 SG C:CYS145 2.3 23.9 1.0 O C:HOH190 2.3 2.0 1.0 SG C:CYS97 2.4 26.4 1.0 SG C:CYS99 2.6 29.1 1.0 CB C:CYS145 3.1 22.7 1.0 CB C:CYS97 3.4 25.6 1.0 CB C:CYS99 3.6 28.5 1.0 CA C:CYS97 3.8 26.0 1.0 N C:CYS99 3.9 28.2 1.0 N C:THR98 4.1 27.2 1.0 CB C:HIS149 4.2 22.0 1.0 CA C:CYS99 4.2 28.9 1.0 C C:CYS97 4.4 26.6 1.0 OG C:SER101 4.4 32.0 1.0 OG C:SER147 4.5 25.2 1.0 CA C:CYS145 4.6 23.1 1.0 CB C:SER147 4.6 23.4 1.0 C C:CYS99 4.7 29.2 1.0 CG C:HIS149 4.8 21.8 1.0 C C:THR98 4.9 28.0 1.0

Zinc binding site 4 out of 4 in the Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Hcv NS3/NS4A Complexed with Non-Covalent Macrocyclic Compound TMC435 within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn2000 b:27.3 occ:1.00 SG D:CYS145 2.1 21.4 1.0 O D:HOH190 2.2 2.0 1.0 SG D:CYS99 2.4 30.4 1.0 SG D:CYS97 2.5 23.7 1.0 CB D:CYS145 3.0 19.4 1.0 CB D:CYS97 3.4 24.9 1.0 CB D:CYS99 3.4 27.9 1.0 N D:CYS99 3.8 27.7 1.0 CA D:CYS97 3.9 24.9 1.0 CB D:HIS149 4.1 18.7 1.0 CA D:CYS99 4.1 28.1 1.0 N D:THR98 4.1 26.3 1.0 C D:CYS97 4.3 25.5 1.0 CG D:HIS149 4.4 19.2 1.0 CA D:CYS145 4.5 19.8 1.0 CB D:SER147 4.7 21.6 1.0 CD2 D:HIS149 4.8 19.3 1.0 C D:CYS99 4.8 27.7 1.0 C D:THR98 4.9 27.2 1.0 CB D:SER101 5.0 25.0 1.0

M.D.Cummings, J.D.Lindberg, T.-I.Lin, H.De Kock, O.Lenz, E.Lilja, S.Fellander, V.Baraznenok, S.Nystrom, M.Nilsson, L.Vrang, M.Edlund, A.Rosenquist, B.Samuelsson, P.Raboisson, K.Simmen. Induced-Fit Binding of the Macrocyclic Noncovalent Inhibitor TMC435 to Its Hcv NS3/NS4A Protease Target Angew.Chem.Int.Ed.Engl. V. 49 1652 2010.
ISSN: ISSN 1433-7851
PubMed: 20166108
DOI: 10.1002/ANIE.200906696