Chlorine in PDB 3km4: Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors

All present enzymatic activity of Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors:
3.4.23.15;

The structure of Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors, PDB code: 3km4 was solved by Z.Wu, B.M.Mckeever, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.834, 96.940, 148.568, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 26.1

The binding sites of Chlorine atom in the Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors (pdb code 3km4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors, PDB code: 3km4:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl400 b:34.8 occ:1.00 CL1 A:22X400 0.0 34.8 1.0 C6 A:22X400 1.8 26.4 1.0 C7 A:22X400 2.7 23.6 1.0 C4 A:22X400 2.7 20.4 1.0 CG A:PRO118 3.2 21.3 1.0 CE1 A:PHE119 3.4 19.0 1.0 CD1 A:PHE119 3.4 19.5 1.0 CB A:PRO118 3.5 18.6 1.0 O A:PRO118 3.8 18.8 1.0 C A:PRO118 3.9 18.9 1.0 CZ A:PHE124 3.9 14.1 1.0 CZ A:PHE119 4.0 21.7 1.0 C2 A:22X400 4.0 20.0 1.0 C5 A:22X400 4.0 23.9 1.0 CG A:PHE119 4.1 18.4 1.0 CA A:PHE119 4.2 16.9 1.0 N A:PHE119 4.2 18.5 1.0 C18 A:22X400 4.2 18.8 1.0 CB A:ALA122 4.3 16.5 1.0 CA A:PRO118 4.3 19.1 1.0 C19 A:22X400 4.4 20.5 1.0 CE1 A:PHE124 4.4 17.4 1.0 CD A:PRO118 4.4 19.1 1.0 C3 A:22X400 4.5 19.1 1.0 CE2 A:PHE119 4.5 18.6 1.0 CD2 A:PHE119 4.6 18.4 1.0 C21 A:22X400 4.6 23.1 1.0 CB A:PHE119 4.7 16.2 1.0 CE2 A:PHE124 4.9 19.7 1.0 N A:PRO118 5.0 18.3 1.0

Chlorine binding site 2 out of 4 in the Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl341 b:37.5 occ:1.00 CL1 A:22X341 0.0 37.5 1.0 C6 A:22X341 1.8 29.2 1.0 C4 A:22X341 2.7 20.9 1.0 C7 A:22X341 2.8 24.9 1.0 CD1 A:PHE253 3.6 21.8 1.0 CD2 B:LEU117 3.7 20.8 1.0 CE1 B:PHE253 3.9 19.8 1.0 CB A:PHE253 3.9 19.0 1.0 CG A:PHE253 3.9 22.1 1.0 C2 A:22X341 4.0 20.7 1.0 C5 A:22X341 4.0 25.9 1.0 CD1 B:LEU117 4.3 19.5 1.0 CE1 A:PHE253 4.4 18.4 1.0 C3 A:22X341 4.5 21.1 1.0 O A:HOH407 4.6 23.5 1.0 CA A:PHE253 4.7 19.8 1.0 CZ B:PHE253 4.7 24.6 1.0 CG B:LEU117 4.7 20.1 1.0 CD1 B:PHE253 4.7 21.2 1.0 O A:PHE253 4.8 18.8 1.0 CD2 A:PHE253 4.9 22.5 1.0

Chlorine binding site 3 out of 4 in the Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl400 b:27.7 occ:1.00 CL1 B:22X400 0.0 27.7 1.0 C6 B:22X400 1.8 19.1 1.0 C7 B:22X400 2.7 16.9 1.0 C4 B:22X400 2.7 18.6 1.0 CE1 B:PHE119 3.3 23.6 1.0 CG B:PRO118 3.5 19.3 1.0 CD1 B:PHE119 3.5 20.7 1.0 CB B:PRO118 3.6 19.9 1.0 CZ B:PHE124 3.8 20.4 1.0 C19 B:22X400 3.9 20.1 1.0 CZ B:PHE119 3.9 23.8 1.0 C2 B:22X400 4.0 17.6 1.0 C5 B:22X400 4.0 21.2 1.0 O B:PRO118 4.1 17.6 1.0 C B:PRO118 4.2 17.8 1.0 C18 B:22X400 4.3 17.3 1.0 C21 B:22X400 4.3 15.7 1.0 CB B:ALA122 4.3 20.7 1.0 CG B:PHE119 4.3 21.7 1.0 CE1 B:PHE124 4.3 14.9 1.0 C3 B:22X400 4.5 16.6 1.0 N B:PHE119 4.5 18.1 1.0 CA B:PHE119 4.5 18.6 1.0 CA B:PRO118 4.6 19.6 1.0 CE2 B:PHE119 4.7 22.6 1.0 CE2 B:PHE124 4.8 19.5 1.0 CD2 B:PHE119 4.8 21.6 1.0

Chlorine binding site 4 out of 4 in the Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl341 b:28.9 occ:1.00 CL1 B:22X341 0.0 28.9 1.0 C6 B:22X341 1.8 23.3 1.0 C4 B:22X341 2.7 17.7 1.0 C7 B:22X341 2.7 20.3 1.0 CB B:PRO118 3.3 19.9 1.0 C5 B:22X400 3.9 21.2 1.0 C7 B:22X400 3.9 16.9 1.0 CD1 B:LEU121 3.9 20.1 1.0 CZ A:PHE253 3.9 20.7 1.0 C2 B:22X341 4.0 17.8 1.0 C24 B:22X400 4.0 18.1 1.0 C3 B:22X400 4.0 16.6 1.0 C5 B:22X341 4.0 23.9 1.0 C6 B:22X400 4.1 19.1 1.0 CA B:PRO118 4.1 19.6 1.0 C4 B:22X400 4.3 18.6 1.0 C2 B:22X400 4.3 17.6 1.0 CG2 B:THR85 4.3 22.8 1.0 O B:PRO118 4.4 17.6 1.0 C3 B:22X341 4.4 14.2 1.0 CB B:LEU121 4.6 16.9 1.0 CE1 A:PHE253 4.6 18.4 1.0 CD1 B:LEU117 4.7 19.5 1.0 C B:PRO118 4.7 17.8 1.0 CG B:PRO118 4.8 19.3 1.0 CE2 A:PHE253 4.8 25.6 1.0 CG B:LEU121 4.8 17.5 1.0 C23 B:22X400 4.9 16.3 1.0

Z.Xu, S.Cacatian, J.Yuan, R.D.Simpson, L.Jia, W.Zhao, C.M.Tice, P.T.Flaherty, J.Guo, A.Ishchenko, S.B.Singh, Z.Wu, B.M.Mckeever, B.B.Scott, Y.Bukhtiyarov, J.Berbaum, J.Mason, R.Panemangalore, M.G.Cappiello, R.Bentley, C.P.Doe, R.K.Harrison, G.M.Mcgeehan, L.W.Dillard, J.J.Baldwin, D.A.Claremon. Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors. Bioorg.Med.Chem.Lett. V. 20 694 2010.
ISSN: ISSN 0960-894X
PubMed: 19959358
DOI: 10.1016/J.BMCL.2009.11.066