Chlorine in PDB 3gw5: Crystal Structure of Human Renin Complexed with A Novel Inhibitor

All present enzymatic activity of Crystal Structure of Human Renin Complexed with A Novel Inhibitor:
3.4.23.15;

The structure of Crystal Structure of Human Renin Complexed with A Novel Inhibitor, PDB code: 3gw5 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)	20.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.203, 97.069, 149.546, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Crystal Structure of Human Renin Complexed with A Novel Inhibitor (pdb code 3gw5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Renin Complexed with A Novel Inhibitor, PDB code: 3gw5:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human Renin Complexed with A Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Renin Complexed with A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl400 b:26.6 occ:1.00 CL1 A:72X400 0.0 26.6 1.0 C7 A:72X400 1.7 25.9 1.0 C5 A:72X400 2.7 23.2 1.0 C8 A:72X400 2.7 24.4 1.0 CE1 A:PHE119 3.4 20.4 1.0 CD1 A:PHE119 3.5 22.5 1.0 CZ A:PHE124 3.6 22.8 1.0 CG A:PRO118 3.6 29.8 1.0 CB A:ALA122 4.0 21.3 1.0 CB A:PRO118 4.1 28.2 1.0 CE2 A:PHE124 4.1 20.9 1.0 C6 A:72X400 4.1 22.4 1.0 C39 A:72X400 4.1 23.5 1.0 CZ A:PHE119 4.1 22.4 1.0 C3 A:72X400 4.1 23.0 1.0 C38 A:72X400 4.2 22.7 1.0 CG A:PHE119 4.2 21.7 1.0 C A:PRO118 4.4 28.6 1.0 CA A:PHE119 4.4 24.8 1.0 O A:PRO118 4.4 29.4 1.0 N A:PHE119 4.5 26.5 1.0 C41 A:72X400 4.5 25.9 1.0 CE1 A:PHE124 4.6 22.5 1.0 C4 A:72X400 4.7 24.8 1.0 CD A:PRO118 4.7 30.3 1.0 CE2 A:PHE119 4.8 19.6 1.0 CD2 A:PHE119 4.8 22.0 1.0 CA A:PRO118 4.8 29.0 1.0 CA A:ALA122 4.9 23.4 1.0 CB A:PHE119 4.9 23.0 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human Renin Complexed with A Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Renin Complexed with A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl700 b:51.2 occ:1.00 N A:CYS217 3.4 34.2 1.0 OG A:SER238 3.5 34.5 1.0 CD2 A:LEU216 3.7 43.8 1.0 O A:HOH445 3.8 30.1 1.0 OE1 A:GLU218 3.9 46.4 1.0 CA A:LEU216 4.1 41.3 1.0 CB A:LEU216 4.2 41.3 1.0 C A:LEU216 4.2 37.0 1.0 CA A:CYS217 4.3 33.7 1.0 NZ A:LYS241 4.3 47.7 1.0 CB A:SER238 4.5 31.8 1.0 CA A:SER238 4.5 30.5 1.0 CD A:LYS241 4.5 43.0 1.0 CE A:LYS241 4.5 44.4 1.0 CG A:LEU216 4.6 41.9 1.0 CD A:GLU218 4.9 44.7 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human Renin Complexed with A Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Renin Complexed with A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl400 b:33.0 occ:1.00 CL1 B:72X400 0.0 33.0 1.0 C7 B:72X400 1.7 34.4 1.0 C5 B:72X400 2.7 32.1 1.0 C8 B:72X400 2.8 33.5 1.0 CE1 B:PHE119 3.5 33.8 1.0 CG B:PRO118 3.6 37.0 1.0 CZ B:PHE124 3.6 32.6 1.0 CD1 B:PHE119 3.6 34.4 1.0 CB B:PRO118 3.8 37.9 1.0 C39 B:72X400 3.9 34.0 1.0 C6 B:72X400 4.1 34.6 1.0 C3 B:72X400 4.2 31.8 1.0 CZ B:PHE119 4.2 33.3 1.0 C41 B:72X400 4.2 35.3 1.0 C38 B:72X400 4.3 32.4 1.0 CB B:ALA122 4.3 31.8 1.0 O B:PRO118 4.3 33.5 1.0 CE2 B:PHE124 4.3 33.9 1.0 C B:PRO118 4.4 33.8 1.0 CE1 B:PHE124 4.4 34.2 1.0 CG B:PHE119 4.5 35.1 1.0 CA B:PHE119 4.6 31.2 1.0 C4 B:72X400 4.7 32.0 1.0 N B:PHE119 4.7 30.8 1.0 CA B:PRO118 4.7 34.7 1.0 OG1 B:THR85 4.8 41.8 1.0 CD B:PRO118 4.9 36.2 1.0 CE2 B:PHE119 4.9 35.4 1.0

C.M.Tice, Z.Xu, J.Yuan, R.D.Simpson, S.T.Cacatian, P.T.Flaherty, W.Zhao, J.Guo, A.Ishchenko, S.B.Singh, Z.Wu, B.B.Scott, Y.Bukhtiyarov, J.Berbaum, J.Mason, R.Panemangalore, M.G.Cappiello, D.Muller, R.K.Harrison, G.M.Mcgeehan, L.W.Dillard, J.J.Baldwin, D.A.Claremon. Design and Optimization of Renin Inhibitors: Orally Bioavailable Alkyl Amines. Bioorg.Med.Chem.Lett. V. 19 3541 2009.
ISSN: ISSN 0960-894X
PubMed: 19457666
DOI: 10.1016/J.BMCL.2009.04.140