Chlorine in PDB 3vye: Human Renin in Complex with Inhibitor 7

All present enzymatic activity of Human Renin in Complex with Inhibitor 7:
3.4.23.15;

The structure of Human Renin in Complex with Inhibitor 7, PDB code: 3vye was solved by M.Takahashi, Y.Matsui, H.Hanzawa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.81 / 2.70
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	141.442, 141.442, 141.442, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 27.7

The binding sites of Chlorine atom in the Human Renin in Complex with Inhibitor 7 (pdb code 3vye). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Renin in Complex with Inhibitor 7, PDB code: 3vye:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Renin in Complex with Inhibitor 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Renin in Complex with Inhibitor 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:52.7 occ:1.00 CL1 A:VYE402 0.0 52.7 1.0 C17 A:VYE402 1.7 43.4 1.0 C18 A:VYE402 2.7 42.9 1.0 C16 A:VYE402 2.7 42.8 1.0 N10 A:VYE402 3.0 41.3 1.0 CE1 A:PHE119 3.5 38.5 1.0 C9 A:VYE402 3.5 40.8 1.0 C11 A:VYE402 3.7 39.0 1.0 CG A:PRO118 3.7 30.8 1.0 O13 A:VYE402 3.7 43.1 1.0 C15 A:VYE402 3.9 37.2 1.0 CD1 A:PHE119 3.9 37.1 1.0 C19 A:VYE402 4.0 44.1 1.0 C21 A:VYE402 4.0 43.5 1.0 CZ A:PHE124 4.0 25.2 1.0 CZ A:PHE119 4.2 39.1 1.0 OG1 A:THR85 4.4 40.8 1.0 C12 A:VYE402 4.4 39.6 1.0 CB A:PRO118 4.4 34.5 1.0 C20 A:VYE402 4.5 43.6 1.0 C8 A:VYE402 4.6 38.7 1.0 CE2 A:PHE124 4.8 25.4 1.0 CG A:PHE119 4.9 36.5 1.0 CE1 A:PHE124 4.9 29.4 1.0 CD A:PRO118 5.0 31.7 1.0

Chlorine binding site 2 out of 2 in the Human Renin in Complex with Inhibitor 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Renin in Complex with Inhibitor 7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:72.1 occ:1.00 CL1 B:VYE402 0.0 72.1 1.0 C17 B:VYE402 1.7 67.0 1.0 C18 B:VYE402 2.7 67.3 1.0 C16 B:VYE402 2.7 64.0 1.0 N10 B:VYE402 3.0 60.3 1.0 CG B:PRO118 3.3 73.0 1.0 C11 B:VYE402 3.3 56.5 1.0 C9 B:VYE402 3.8 59.5 1.0 CB B:PRO118 3.8 73.0 1.0 CZ B:PHE124 3.9 54.1 1.0 C19 B:VYE402 4.0 68.1 1.0 C21 B:VYE402 4.0 66.0 1.0 N B:PHE119 4.1 71.0 1.0 C B:PRO118 4.2 72.6 1.0 O13 B:VYE402 4.2 60.5 1.0 CD1 B:PHE119 4.3 72.8 1.0 CA B:PHE119 4.4 70.5 1.0 CB B:ALA122 4.4 56.6 1.0 CE1 B:PHE119 4.4 73.3 1.0 O B:PRO118 4.4 72.7 1.0 C20 B:VYE402 4.5 68.3 1.0 CA B:PRO118 4.6 72.9 1.0 CD B:PRO118 4.6 73.1 1.0 CE2 B:PHE124 4.6 53.4 1.0 CG B:PHE119 4.6 72.4 1.0 C8 B:VYE402 4.7 56.1 1.0 C12 B:VYE402 4.7 54.1 1.0 OG1 B:THR85 4.8 69.3 1.0 CE1 B:PHE124 4.8 54.6 1.0 CZ B:PHE119 4.8 73.7 1.0

Y.Mori, Y.Ogawa, A.Mochizuki, Y.Nakamura, C.Sugita, S.Miyazaki, K.Tamaki, Y.Matsui, M.Takahashi, T.Nagayama, Y.Nagai, S.Inoue, T.Nishi. Design and Discovery of New (3S,5R)-5-[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1- Yl]Piperidine-3-Carboxamides As Potent Renin Inhibitors Bioorg.Med.Chem.Lett. V. 22 7677 2012.
ISSN: ISSN 0960-894X
PubMed: 23122821
DOI: 10.1016/J.BMCL.2012.09.103