Chlorine in PDB 2gz7: Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of Sars-Cov Main Protease

The structure of Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of Sars-Cov Main Protease, PDB code: 2gz7 was solved by I.L.Lu, S.Y.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.86
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	107.776, 82.777, 53.579, 90.00, 104.93, 90.00
R / Rfree (%)	20.4 / 23.3

The structure of Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of Sars-Cov Main Protease also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of Sars-Cov Main Protease (pdb code 2gz7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of Sars-Cov Main Protease, PDB code: 2gz7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of Sars-Cov Main Protease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of Sars-Cov Main Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:61.8 occ:1.00 CL1 A:D3F307 0.0 61.8 1.0 C3 A:D3F307 1.6 61.0 1.0 C4 A:D3F307 2.4 62.5 1.0 O2 A:D3F307 2.5 67.3 1.0 C2 A:D3F307 2.7 63.6 1.0 S1 A:D3F307 2.8 68.9 1.0 O1 A:D3F307 3.0 65.8 1.0 O A:HOH568 3.1 96.9 1.0 O A:HOH542 3.5 69.1 1.0 C5 A:D3F307 3.7 64.5 1.0 C1 A:D3F307 3.9 67.8 1.0 O A:HOH431 4.0 43.7 1.0 O A:HOH547 4.2 53.8 1.0 C6 A:D3F307 4.3 65.5 1.0 CE1 A:HIS41 4.4 38.3 1.0 O A:HOH509 4.4 47.6 1.0 C8 A:D3F307 4.5 64.0 1.0 ND1 A:HIS41 4.5 39.5 1.0 O3 A:D3F307 5.0 60.3 1.0

Chlorine binding site 2 out of 2 in the Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of Sars-Cov Main Protease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of Sars-Cov Main Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:69.7 occ:1.00 CL2 A:D3F307 0.0 69.7 1.0 C1 A:D3F307 1.7 67.8 1.0 C2 A:D3F307 2.7 63.6 1.0 C6 A:D3F307 2.7 65.5 1.0 C7 A:D3F307 3.0 60.1 1.0 CB A:CYS145 3.3 26.3 1.0 CB A:PRO39 3.5 24.2 1.0 CD2 A:LEU27 3.5 19.0 1.0 CG A:PRO39 3.7 25.8 1.0 CB A:HIS41 3.9 37.2 1.0 O A:HOH547 3.9 53.8 1.0 C3 A:D3F307 4.0 61.0 1.0 C5 A:D3F307 4.0 64.5 1.0 O A:CYS145 4.3 22.0 1.0 O A:HIS164 4.3 28.6 1.0 SG A:CYS145 4.4 40.4 1.0 CG A:LEU27 4.4 26.1 1.0 CD1 A:LEU27 4.5 29.3 1.0 CA A:CYS145 4.5 20.7 1.0 C4 A:D3F307 4.5 62.5 1.0 C A:CYS145 4.6 14.4 1.0 CG A:HIS41 4.6 41.7 1.0 ND1 A:HIS41 4.7 39.5 1.0 CD A:PRO39 4.7 23.7 1.0 CA A:HIS164 4.7 22.9 1.0 CB A:LEU27 4.8 22.7 1.0 O A:HIS163 4.8 17.8 1.0 CA A:PRO39 4.9 22.6 1.0 CA A:HIS41 4.9 28.5 1.0 C A:HIS164 5.0 23.9 1.0 O A:HOH313 5.0 26.1 1.0

I.L.Lu, N.Mahindroo, P.H.Liang, Y.H.Peng, C.J.Kuo, K.C.Tsai, H.P.Hsieh, Y.S.Chao, S.Y.Wu. Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of Severe Acute Respiratory Syndrome Coronavirus Main Protease J.Med.Chem. V. 49 5154 2006.
ISSN: ISSN 0022-2623
PubMed: 16913704
DOI: 10.1021/JM060207O