Chlorine in PDB 3vuc: Human Renin in Complex with Compound 5

All present enzymatic activity of Human Renin in Complex with Compound 5:
3.4.23.15;

The structure of Human Renin in Complex with Compound 5, PDB code: 3vuc 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)	20.00 / 2.60
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	141.289, 141.289, 141.289, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 24.3

The binding sites of Chlorine atom in the Human Renin in Complex with Compound 5 (pdb code 3vuc). 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 Compound 5, PDB code: 3vuc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Renin in Complex with Compound 5


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 Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:44.2 occ:1.00 CL A:HHE402 0.0 44.2 1.0 C30 A:HHE402 1.7 35.6 1.0 C29 A:HHE402 2.6 37.0 1.0 C25 A:HHE402 2.7 34.9 1.0 N20 A:HHE402 3.0 35.6 1.0 CE1 A:PHE119 3.3 31.2 1.0 CG A:PRO118 3.4 35.0 1.0 C19 A:HHE402 3.4 35.4 1.0 O31 A:HHE402 3.5 35.2 1.0 CD1 A:PHE119 3.6 30.1 1.0 CB A:PRO118 3.7 36.0 1.0 CZ A:PHE124 3.7 27.7 1.0 C21 A:HHE402 3.8 31.2 1.0 C28 A:HHE402 3.9 37.0 1.0 C26 A:HHE402 3.9 34.6 1.0 CZ A:PHE119 4.0 35.5 1.0 C24 A:HHE402 4.1 26.9 1.0 O A:HOH592 4.3 37.5 1.0 C27 A:HHE402 4.4 35.6 1.0 CG A:PHE119 4.4 33.9 1.0 CE1 A:PHE124 4.5 29.1 1.0 C18 A:HHE402 4.6 32.4 1.0 C22 A:HHE402 4.6 32.1 1.0 CE2 A:PHE124 4.6 29.2 1.0 C A:PRO118 4.7 36.1 1.0 CE2 A:PHE119 4.7 35.9 1.0 O A:PRO118 4.8 36.7 1.0 CA A:PRO118 4.9 36.2 1.0 CB A:ALA122 4.9 32.8 1.0 CD2 A:PHE119 4.9 33.7 1.0 CD A:PRO118 4.9 35.8 1.0 N A:PHE119 4.9 35.0 1.0 CA A:PHE119 5.0 35.0 1.0

Chlorine binding site 2 out of 2 in the Human Renin in Complex with Compound 5


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 Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:56.0 occ:1.00 CL B:HHE402 0.0 56.0 1.0 C30 B:HHE402 1.7 48.7 1.0 C25 B:HHE402 2.7 44.5 1.0 C29 B:HHE402 2.7 47.3 1.0 N20 B:HHE402 2.9 43.5 1.0 C19 B:HHE402 3.3 45.1 1.0 O31 B:HHE402 3.5 47.0 1.0 CE1 B:PHE119 3.5 59.9 1.0 CD1 B:PHE119 3.6 61.2 1.0 C21 B:HHE402 3.6 38.8 1.0 CG B:PRO118 3.6 65.4 1.0 CZ B:PHE124 3.7 46.9 1.0 C24 B:HHE402 3.8 39.2 1.0 C26 B:HHE402 4.0 45.1 1.0 C28 B:HHE402 4.0 46.6 1.0 CZ B:PHE119 4.1 61.8 1.0 CB B:PRO118 4.2 65.8 1.0 CG B:PHE119 4.2 62.8 1.0 C22 B:HHE402 4.3 39.9 1.0 C18 B:HHE402 4.3 41.4 1.0 CE2 B:PHE124 4.4 46.7 1.0 CB B:ALA122 4.4 49.5 1.0 O B:PRO118 4.5 63.7 1.0 C B:PRO118 4.5 64.4 1.0 CA B:PHE119 4.5 62.2 1.0 C27 B:HHE402 4.5 45.6 1.0 N B:PHE119 4.6 63.2 1.0 CE2 B:PHE119 4.6 61.4 1.0 CE1 B:PHE124 4.7 45.8 1.0 CD2 B:PHE119 4.7 62.6 1.0 CD B:PRO118 4.8 66.9 1.0 CB B:PHE119 5.0 62.3 1.0 N17 B:HHE402 5.0 42.1 1.0 CA B:PRO118 5.0 66.2 1.0

Y.Nakamura, T.Fujimoto, Y.Ogawa, C.Sugita, S.Miyazaki, K.Tamaki, M.Takahashi, Y.Matsui, T.Nagayama, K.Manabe, M.Mizuno, N.Masubuchi, K.Chiba, T.Nishi. Discovery of Ds-8108B, A Novel Orally Bioavailable Renin Inhibitor. Acs Med.Chem.Lett. V. 3 754 2012.
ISSN: ISSN 1948-5875
PubMed: 24900544
DOI: 10.1021/ML300168E