Chlorine in PDB 4gj6: Crystal Structure of Renin in Complex with Nvp-AYZ832 (Compound 6A)

All present enzymatic activity of Crystal Structure of Renin in Complex with Nvp-AYZ832 (Compound 6A):
3.4.23.15;

The structure of Crystal Structure of Renin in Complex with Nvp-AYZ832 (Compound 6A), PDB code: 4gj6 was solved by N.Ostermann, F.Zink, M.Kroemer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.49 / 2.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.006, 110.930, 130.366, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 22.1

The binding sites of Chlorine atom in the Crystal Structure of Renin in Complex with Nvp-AYZ832 (Compound 6A) (pdb code 4gj6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Renin in Complex with Nvp-AYZ832 (Compound 6A), PDB code: 4gj6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Renin in Complex with Nvp-AYZ832 (Compound 6A)


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 Renin in Complex with Nvp-AYZ832 (Compound 6A) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:44.7 occ:1.00 CL2 A:0LS1001 0.0 44.7 1.0 C14 A:0LS1001 1.7 34.3 1.0 C15 A:0LS1001 2.7 29.1 1.0 C13 A:0LS1001 2.7 29.1 1.0 CD2 A:TYR220 3.4 19.1 1.0 CE2 A:TYR220 3.4 19.7 1.0 CB A:SER219 3.7 14.9 1.0 OG A:SER219 3.7 26.2 1.0 C16 A:0LS1001 4.0 26.7 1.0 N A:SER219 4.0 13.7 1.0 C12 A:0LS1001 4.0 27.0 1.0 C2 A:0LS1002 4.3 25.3 1.0 C3 A:0LS1002 4.3 28.4 1.0 CA A:SER219 4.4 13.6 1.0 C16 A:0LS1002 4.4 24.3 1.0 O A:HOH1112 4.5 38.2 1.0 CG A:TYR220 4.5 18.2 1.0 C10 A:0LS1001 4.5 26.1 1.0 CZ A:TYR220 4.6 20.4 1.0 N A:TYR220 4.7 17.7 1.0 C15 A:0LS1002 4.8 26.0 1.0 C10 A:0LS1002 4.8 25.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Renin in Complex with Nvp-AYZ832 (Compound 6A)


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 Renin in Complex with Nvp-AYZ832 (Compound 6A) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1002 b:36.0 occ:1.00 CL2 A:0LS1002 0.0 36.0 1.0 C14 A:0LS1002 1.8 29.2 1.0 C13 A:0LS1002 2.7 27.9 1.0 C15 A:0LS1002 2.7 26.0 1.0 O A:HOH1114 3.2 11.9 1.0 OG A:SER76 3.5 39.6 1.0 C12 A:0LS1001 3.9 27.0 1.0 C17 A:0LS1001 3.9 23.7 1.0 C16 A:0LS1002 4.0 24.3 1.0 C12 A:0LS1002 4.0 25.1 1.0 N9 A:0LS1001 4.1 22.4 1.0 CD2 A:TYR75 4.1 31.7 1.0 C8 A:0LS1001 4.1 23.5 1.0 C10 A:0LS1001 4.2 26.1 1.0 N A:SER76 4.2 28.9 1.0 CG A:PRO111 4.4 27.2 1.0 CB A:SER76 4.5 31.1 1.0 C11 A:0LS1001 4.5 22.4 1.0 CB A:TYR75 4.5 30.4 1.0 C13 A:0LS1001 4.6 29.1 1.0 C10 A:0LS1002 4.6 25.4 1.0 CD A:PRO111 4.6 22.4 1.0 CG A:TYR75 4.8 31.4 1.0 CA A:SER76 4.8 29.3 1.0 O A:HOH1154 4.8 32.1 1.0 CG2 A:THR77 4.9 31.3 1.0 OG1 A:THR77 4.9 30.8 1.0 N A:THR77 5.0 32.6 1.0 C18 A:0LS1001 5.0 26.0 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Renin in Complex with Nvp-AYZ832 (Compound 6A)


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 Renin in Complex with Nvp-AYZ832 (Compound 6A) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:53.1 occ:1.00 CL2 B:0LS1001 0.0 53.1 1.0 C14 B:0LS1001 1.7 42.2 1.0 C15 B:0LS1001 2.7 35.0 1.0 C13 B:0LS1001 2.7 38.8 1.0 CD2 B:TYR220 3.4 19.0 1.0 CE2 B:TYR220 3.5 20.0 1.0 O B:HOH1130 3.7 31.0 1.0 CB B:SER219 3.7 19.9 1.0 OG B:SER219 3.8 25.1 1.0 N B:SER219 3.9 17.4 1.0 C16 B:0LS1001 4.0 33.4 1.0 C12 B:0LS1001 4.0 34.6 1.0 C2 B:0LS1002 4.3 25.6 1.0 C3 B:0LS1002 4.3 23.5 1.0 CA B:SER219 4.4 17.8 1.0 C16 B:0LS1002 4.5 30.9 1.0 C10 B:0LS1001 4.5 32.5 1.0 CG B:TYR220 4.6 18.6 1.0 CZ B:TYR220 4.6 28.6 1.0 N B:TYR220 4.7 19.4 1.0 C10 B:0LS1002 4.9 34.1 1.0 C15 B:0LS1002 4.9 34.1 1.0 C B:ALA218 5.0 20.5 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Renin in Complex with Nvp-AYZ832 (Compound 6A)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Renin in Complex with Nvp-AYZ832 (Compound 6A) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1002 b:39.9 occ:1.00 CL2 B:0LS1002 0.0 39.9 1.0 C14 B:0LS1002 1.8 36.9 1.0 C13 B:0LS1002 2.7 34.3 1.0 C15 B:0LS1002 2.8 34.1 1.0 OG B:SER76 3.4 45.3 1.0 O B:HOH1107 3.5 26.5 1.0 C12 B:0LS1001 3.9 34.6 1.0 C21 B:0LS1001 4.0 34.3 1.0 C12 B:0LS1002 4.0 35.9 1.0 C16 B:0LS1002 4.1 30.9 1.0 CD2 B:TYR75 4.1 39.0 1.0 N9 B:0LS1001 4.1 30.4 1.0 C8 B:0LS1001 4.1 32.8 1.0 C10 B:0LS1001 4.2 32.5 1.0 N B:SER76 4.2 37.9 1.0 CB B:SER76 4.4 39.7 1.0 CG B:PRO111 4.4 35.4 1.0 C11 B:0LS1001 4.5 30.8 1.0 CB B:TYR75 4.6 38.5 1.0 C10 B:0LS1002 4.6 34.1 1.0 C13 B:0LS1001 4.6 38.8 1.0 CD B:PRO111 4.7 31.6 1.0 CG B:TYR75 4.8 38.9 1.0 CA B:SER76 4.8 37.2 1.0 CG2 B:THR77 4.9 41.9 1.0 OG1 B:THR77 5.0 41.4 1.0 CE2 B:TYR75 5.0 39.1 1.0 N B:THR77 5.0 39.8 1.0

E.Lorthiois, W.Breitenstein, F.Cumin, C.Ehrhardt, E.Francotte, E.Jacoby, N.Ostermann, H.Sellner, T.Kosaka, R.L.Webb, D.F.Rigel, U.Hassiepen, P.Richert, T.Wagner, J.Maibaum. The Discovery of Novel Potent Trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin From in Silico Three-Dimensional (3D) Pharmacophore Searches. J.Med.Chem. V. 56 2207 2013.
ISSN: ISSN 0022-2623
PubMed: 23425156
DOI: 10.1021/JM3017078