Chlorine in PDB 4pyv: Crystal Structure of Renin in Complex with COMPOUND4

All present enzymatic activity of Crystal Structure of Renin in Complex with COMPOUND4:
3.4.23.15;

The structure of Crystal Structure of Renin in Complex with COMPOUND4, PDB code: 4pyv was solved by N.Ostermann, F.Zink, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.78 / 2.65
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	141.898, 141.898, 141.898, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.1

The binding sites of Chlorine atom in the Crystal Structure of Renin in Complex with COMPOUND4 (pdb code 4pyv). 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 COMPOUND4, PDB code: 4pyv:
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 COMPOUND4


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 COMPOUND4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:99.8 occ:1.00 CL1 A:2XF1001 0.0 99.8 1.0 C20 A:2XF1001 1.8 95.4 1.0 C19 A:2XF1001 2.7 95.7 1.0 C15 A:2XF1001 2.8 90.4 1.0 C12 A:2XF1001 3.0 82.1 1.0 CL2 A:2XF1001 3.1 97.4 1.0 CE1 A:PHE112 3.7 49.6 1.0 CG A:PRO111 3.9 57.2 1.0 C18 A:2XF1001 4.0 94.6 1.0 CZ A:PHE112 4.0 46.7 1.0 C16 A:2XF1001 4.0 92.5 1.0 CZ A:PHE117 4.1 52.0 1.0 CB A:PRO111 4.1 54.5 1.0 CD1 A:PHE112 4.1 49.6 1.0 OG1 A:THR77 4.4 83.2 1.0 N8 A:2XF1001 4.4 77.2 1.0 C17 A:2XF1001 4.5 94.1 1.0 O A:PRO111 4.7 57.7 1.0 CE2 A:PHE112 4.7 48.2 1.0 C A:PRO111 4.7 57.9 1.0 CG A:PHE112 4.8 48.9 1.0 CB A:THR77 4.8 80.2 1.0 CE1 A:PHE117 4.8 53.2 1.0 CE2 A:PHE117 4.9 54.1 1.0 C11 A:2XF1001 5.0 71.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Renin in Complex with COMPOUND4


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 COMPOUND4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:97.4 occ:1.00 CL2 A:2XF1001 0.0 97.4 1.0 C19 A:2XF1001 1.8 95.7 1.0 C20 A:2XF1001 2.8 95.4 1.0 C18 A:2XF1001 2.8 94.6 1.0 CL1 A:2XF1001 3.1 99.8 1.0 O A:PRO111 3.6 57.7 1.0 N A:ALA115 3.8 50.3 1.0 CB A:LEU114 4.0 49.8 1.0 CA A:ALA115 4.0 49.4 1.0 C A:LEU114 4.0 53.9 1.0 NE2 A:GLN13 4.1 45.1 1.0 C17 A:2XF1001 4.1 94.1 1.0 C15 A:2XF1001 4.1 90.4 1.0 CB A:ALA115 4.2 49.8 1.0 O A:LEU114 4.2 53.0 1.0 CB A:PRO111 4.5 54.5 1.0 C A:PRO111 4.5 57.9 1.0 CE1 A:PHE117 4.5 53.2 1.0 CA A:LEU114 4.6 49.8 1.0 C16 A:2XF1001 4.6 92.5 1.0 CZ A:PHE117 4.6 52.0 1.0 O A:HOH1140 4.7 62.5 1.0 CD A:GLN13 4.7 57.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Renin in Complex with COMPOUND4


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 COMPOUND4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1000 b:77.6 occ:1.00 CL1 B:2XF1000 0.0 77.6 1.0 C20 B:2XF1000 1.8 75.8 1.0 C19 B:2XF1000 2.7 76.6 1.0 C15 B:2XF1000 2.8 72.3 1.0 CL2 B:2XF1000 3.0 81.5 1.0 C12 B:2XF1000 3.1 63.9 1.0 CZ B:PHE117 3.4 45.7 1.0 O B:PRO111 3.7 84.3 1.0 CE1 B:PHE112 3.9 80.7 1.0 C18 B:2XF1000 4.0 74.7 1.0 CG B:PRO111 4.1 92.1 1.0 C16 B:2XF1000 4.1 74.5 1.0 CE1 B:PHE117 4.1 46.3 1.0 CD1 B:PHE112 4.2 80.0 1.0 CB B:PRO111 4.3 87.4 1.0 CE2 B:PHE117 4.3 47.8 1.0 N8 B:2XF1000 4.3 54.5 1.0 C B:PRO111 4.5 83.9 1.0 CB B:ALA115 4.5 59.3 1.0 CZ B:PHE112 4.6 80.8 1.0 C17 B:2XF1000 4.6 75.1 1.0 C13 B:2XF1000 4.6 48.3 1.0 C11 B:2XF1000 4.7 48.1 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Renin in Complex with COMPOUND4


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 COMPOUND4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1000 b:81.5 occ:1.00 CL2 B:2XF1000 0.0 81.5 1.0 C19 B:2XF1000 1.7 76.6 1.0 C20 B:2XF1000 2.7 75.8 1.0 C18 B:2XF1000 2.7 74.7 1.0 CL1 B:2XF1000 3.0 77.6 1.0 NE2 B:GLN13 3.2 42.8 1.0 CD B:GLN13 3.7 55.2 1.0 CE1 B:PHE117 3.7 46.3 1.0 O B:DMS1002 3.7 72.6 1.0 CA B:ALA115 3.8 58.6 1.0 N B:ALA115 3.8 60.0 1.0 C B:LEU114 3.9 67.4 1.0 O B:LEU114 4.0 67.6 1.0 C15 B:2XF1000 4.0 72.3 1.0 C17 B:2XF1000 4.0 75.1 1.0 CB B:ALA115 4.1 59.3 1.0 CZ B:PHE117 4.1 45.7 1.0 O B:PRO111 4.1 84.3 1.0 CB B:LEU114 4.1 69.0 1.0 CG B:GLN13 4.1 42.0 1.0 OE1 B:GLN13 4.3 47.7 1.0 C1 B:DMS1002 4.4 78.0 1.0 C16 B:2XF1000 4.5 74.5 1.0 S B:DMS1002 4.7 77.0 1.0 CA B:LEU114 4.7 69.1 1.0 CD1 B:PHE117 4.8 46.3 1.0

T.Ehara, O.Irie, T.Kosaka, T.Kanazawa, W.Breitenstein, P.Grosche, N.Ostermann, M.Suzuki, S.Kawakami, K.Konishi, Y.Hitomi, A.Toyao, H.Gunji, F.Cumin, N.Schiering, T.Wagner, D.F.Rigel, R.L.Webb, J.Maibaum, F.Yokokawa. Structure-Based Design of Substituted Piperidines As A New Class of Highly Efficacious Oral Direct Renin Inhibitors. Acs Med Chem Lett V. 5 787 2014.
PubMed: 25050166
DOI: 10.1021/ML500137B