Chlorine in PDB 5t4s: Novel Approach of Fragment-Based Lead Discovery Applied to Renin Inhibitors

All present enzymatic activity of Novel Approach of Fragment-Based Lead Discovery Applied to Renin Inhibitors:
3.4.23.15;

The structure of Novel Approach of Fragment-Based Lead Discovery Applied to Renin Inhibitors, PDB code: 5t4s was solved by G.P.Snell, C.A.Behnke, K.Okada, H.Oki, B.C.Sang, W.Lane, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.64
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	139.927, 139.927, 139.927, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 25.8

The binding sites of Chlorine atom in the Novel Approach of Fragment-Based Lead Discovery Applied to Renin Inhibitors (pdb code 5t4s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Novel Approach of Fragment-Based Lead Discovery Applied to Renin Inhibitors, PDB code: 5t4s:

Chlorine binding site 1 out of 1 in the Novel Approach of Fragment-Based Lead Discovery Applied to Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Novel Approach of Fragment-Based Lead Discovery Applied to Renin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:80.5 occ:0.80 CL1 B:77O402 0.0 80.5 0.8 C2 B:77O402 1.7 72.3 0.8 N14 B:77O402 2.7 72.4 0.8 C3 B:77O402 2.7 68.9 0.8 CE1 B:PHE119 3.4 82.9 0.5 CD1 B:PHE119 3.6 83.3 0.5 CG B:PRO118 3.7 84.6 1.0 C6 B:77O402 3.9 67.5 0.8 CB B:PRO118 3.9 85.1 1.0 N4 B:77O402 3.9 67.7 0.8 CZ B:PHE124 4.0 57.4 1.0 CZ B:PHE119 4.1 83.6 0.5 O B:PRO118 4.2 82.7 1.0 C B:PRO118 4.4 85.6 1.0 CG B:PHE119 4.4 85.4 0.5 C5 B:77O402 4.4 67.5 0.8 CB B:ALA122 4.4 64.4 1.0 CE1 B:PHE124 4.5 57.7 1.0 O B:HOH564 4.7 50.9 1.0 N B:PHE119 4.7 86.4 1.0 CA B:PHE119 4.8 84.5 1.0 CA B:PRO118 4.8 87.5 1.0 CE2 B:PHE119 4.8 85.2 0.5 CD B:PRO118 4.9 88.1 1.0 CD2 B:PHE119 4.9 86.6 0.5 CE2 B:PHE124 5.0 56.0 1.0

M.Tawada, S.Suzuki, Y.Imaeda, H.Oki, G.Snell, C.A.Behnke, M.Kondo, N.Tarui, T.Tanaka, T.Kuroita, M.Tomimoto. Novel Approach of Fragment-Based Lead Discovery Applied to Renin Inhibitors. Bioorg.Med.Chem. V. 24 6066 2016.
ISSN: ESSN 1464-3391
PubMed: 27720325
DOI: 10.1016/J.BMC.2016.09.065