Zinc in PDB 4cl1: The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors

The structure of The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors, PDB code: 4cl1 was solved by S.M.Lambert, D.R.Langley, J.A.Garnett, R.Angell, K.Hedgethorne, N.A.Meanwell, S.J.Matthews, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.115 / 3.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	100.230, 101.760, 149.790, 90.00, 90.00, 90.00
R / Rfree (%)	22.49 / 26.64

The binding sites of Zinc atom in the The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors (pdb code 4cl1). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors, PDB code: 4cl1:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn199 b:76.8 occ:1.00 SG A:CYS30 2.1 88.0 1.0 SG A:CYS10 2.1 71.3 1.0 SG A:CYS51 2.3 71.5 1.0 SG A:CYS28 2.4 75.6 1.0 CB A:CYS51 3.0 71.9 1.0 CB A:CYS10 3.1 79.6 1.0 CB A:CYS30 3.2 88.0 1.0 CB A:CYS28 3.2 79.6 1.0 CA A:CYS51 3.6 71.8 1.0 CA A:CYS10 3.9 89.9 1.0 N A:ARG52 4.0 76.3 1.0 N A:CYS30 4.2 83.3 1.0 CA A:CYS30 4.2 85.0 1.0 CB A:ALA32 4.2 74.5 1.0 C A:CYS51 4.3 73.4 1.0 ND2 A:ASN53 4.4 70.5 1.0 CA A:CYS28 4.6 82.1 1.0 N A:CYS10 4.7 92.3 1.0 N A:CYS51 4.8 75.3 1.0 C A:CYS28 4.9 85.4 1.0 C A:CYS30 4.9 85.8 1.0 N A:ALA32 4.9 73.1 1.0

Zinc binding site 2 out of 4 in the The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn199 b:70.2 occ:1.00 SG B:CYS30 2.2 82.1 1.0 SG B:CYS28 2.2 73.9 1.0 SG B:CYS10 2.3 87.4 1.0 SG B:CYS51 2.3 65.8 1.0 CB B:CYS28 2.9 71.4 1.0 CB B:CYS51 3.2 71.4 1.0 CB B:CYS30 3.4 74.8 1.0 CA B:CYS10 3.5 78.7 1.0 CB B:CYS10 3.5 80.2 1.0 CA B:CYS51 3.7 71.1 1.0 C B:CYS10 3.9 77.1 1.0 O B:CYS10 3.9 82.7 1.0 ND2 B:ASN53 4.1 69.5 1.0 N B:CYS30 4.1 73.8 1.0 N B:ARG52 4.1 68.3 1.0 CA B:CYS30 4.3 75.1 1.0 CA B:CYS28 4.4 74.0 1.0 C B:CYS51 4.4 68.1 1.0 CB B:ALA32 4.5 69.1 1.0 N B:HIS29 4.7 77.6 1.0 N B:CYS10 4.7 78.3 1.0 C B:CYS28 4.8 78.6 1.0 N B:GLN11 4.8 71.8 1.0 N B:ASN53 4.9 69.6 1.0 N B:GLY31 4.9 72.5 1.0

Zinc binding site 3 out of 4 in the The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn199 b:78.4 occ:1.00 SG C:CYS51 2.1 79.3 1.0 SG C:CYS30 2.2 62.1 1.0 SG C:CYS10 2.3 84.2 1.0 SG C:CYS28 2.5 0.9 1.0 CB C:CYS28 3.1 83.7 1.0 CB C:CYS51 3.1 76.8 1.0 CB C:CYS10 3.2 93.4 1.0 CB C:CYS30 3.2 83.7 1.0 CA C:CYS51 3.5 78.6 1.0 CA C:CYS10 4.0 96.3 1.0 C C:CYS51 4.1 79.0 1.0 N C:ARG52 4.2 84.1 1.0 N C:CYS30 4.3 87.8 1.0 CA C:CYS30 4.4 84.7 1.0 CA C:CYS28 4.6 81.1 1.0 N C:ASN53 4.6 76.7 1.0 ND2 C:ASN53 4.7 89.9 1.0 N C:CYS51 4.8 82.1 1.0 N C:GLY31 4.9 80.5 1.0 N C:CYS10 5.0 97.3 1.0 O C:CYS51 5.0 75.1 1.0 C C:CYS10 5.0 95.6 1.0

Zinc binding site 4 out of 4 in the The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn199 b:79.2 occ:1.00 SG D:CYS10 2.2 74.6 1.0 SG D:CYS30 2.2 93.7 1.0 SG D:CYS51 2.2 68.8 1.0 SG D:CYS28 2.4 77.3 1.0 CB D:CYS51 3.1 76.5 1.0 CB D:CYS30 3.4 90.2 1.0 CB D:CYS28 3.5 83.7 1.0 CA D:CYS51 3.5 77.4 1.0 CB D:CYS10 3.8 81.3 1.0 N D:CYS30 3.9 86.6 1.0 N D:ARG52 4.0 71.9 1.0 CA D:CYS30 4.2 84.9 1.0 CA D:CYS10 4.2 85.8 1.0 C D:CYS51 4.2 71.9 1.0 ND2 D:ASN53 4.3 76.0 1.0 CB D:ALA32 4.6 85.4 1.0 CB D:VAL8 4.7 0.1 1.0 N D:HIS29 4.8 85.9 1.0 C D:CYS30 4.8 89.7 1.0 N D:CYS51 4.8 77.4 1.0 CA D:CYS28 4.8 85.1 1.0 N D:ASN53 4.9 74.2 1.0 C D:HIS29 5.0 88.3 1.0

S.M.Lambert, D.R.Langley, J.A.Garnett, R.Angell, K.Hedgethorne, N.A.Meanwell, S.J.Matthews. The Crystal Structure of NS5A Domain 1 From Genotype 1A Reveals New Clues to the Mechanism of Action For Dimeric Hcv Inhibitors. Protein Sci. V. 23 723 2014.
ISSN: ISSN 0961-8368
PubMed: 24639329
DOI: 10.1002/PRO.2456