Chlorine in PDB 3iej: Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements

All present enzymatic activity of Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements:
3.4.22.27;

The structure of Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements, PDB code: 3iej was solved by S.Bembenek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.18
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.264, 37.192, 105.863, 90.00, 108.59, 90.00
R / Rfree (%)	18.7 / 26.3

The binding sites of Chlorine atom in the Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements (pdb code 3iej). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements, PDB code: 3iej:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl221 b:20.9 occ:1.00 CL81 A:599221 0.0 20.9 1.0 C43 A:599221 1.8 20.9 1.0 C42 A:599221 2.7 21.5 1.0 C44 A:599221 2.8 20.9 1.0 C52 A:599221 3.0 21.6 1.0 CA A:GLY165 3.4 12.1 1.0 N A:GLY165 3.4 11.9 1.0 SD A:MET71 3.4 17.0 1.0 C53 A:599221 3.4 23.8 1.0 C A:HIS164 3.6 12.2 1.0 O A:HIS164 3.9 10.9 1.0 CE A:MET71 3.9 14.4 1.0 CA A:GLY137 3.9 9.9 1.0 C41 A:599221 4.0 20.7 1.0 C45 A:599221 4.1 21.2 1.0 O A:VAL136 4.3 7.4 1.0 N A:HIS164 4.3 13.7 1.0 C62 A:599221 4.4 22.8 1.0 C54 A:599221 4.4 23.0 1.0 CA A:HIS164 4.4 13.2 1.0 CB A:TRP26 4.5 11.7 1.0 N A:GLY137 4.5 9.4 1.0 C39 A:599221 4.6 21.3 1.0 O A:GLY69 4.7 12.9 1.0 CA A:TRP26 4.7 12.3 1.0 C A:VAL136 4.8 8.8 1.0 C A:GLY165 4.9 11.6 1.0

Chlorine binding site 2 out of 4 in the Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl221 b:24.3 occ:1.00 CL83 A:599221 0.0 24.3 1.0 C60 A:599221 1.8 24.2 1.0 C59 A:599221 2.8 23.7 1.0 C61 A:599221 2.8 23.1 1.0 C A:ASN67 3.6 18.9 1.0 N A:GLY68 3.6 17.9 1.0 O A:GLY23 3.7 17.2 1.0 CA A:GLY68 3.7 16.9 1.0 CA A:GLY23 3.7 17.8 1.0 O A:ASN67 3.8 18.2 1.0 O A:CYS66 3.9 20.1 1.0 C58 A:599221 4.1 23.2 1.0 C62 A:599221 4.1 22.8 1.0 C A:GLY23 4.1 16.9 1.0 O A:HOH248 4.2 22.7 1.0 CA A:ASN67 4.2 19.9 1.0 C54 A:599221 4.6 23.0 1.0 C A:CYS66 4.7 20.6 1.0 N A:GLY23 4.8 18.6 1.0 N A:ASN67 4.9 20.2 1.0

Chlorine binding site 3 out of 4 in the Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl221 b:15.3 occ:1.00 CL81 B:599221 0.0 15.3 1.0 C43 B:599221 1.8 15.1 1.0 C42 B:599221 2.7 15.6 1.0 C44 B:599221 2.8 15.1 1.0 C52 B:599221 3.0 15.9 1.0 CA B:GLY165 3.3 8.9 1.0 N B:GLY165 3.4 9.3 1.0 SD B:MET71 3.4 13.5 1.0 C53 B:599221 3.5 17.4 1.0 C B:HIS164 3.6 10.1 1.0 CE B:MET71 3.7 11.8 1.0 O B:HIS164 3.8 9.5 1.0 CA B:GLY137 4.0 10.9 1.0 C41 B:599221 4.0 14.8 1.0 C45 B:599221 4.0 15.7 1.0 N B:HIS164 4.3 11.5 1.0 C54 B:599221 4.4 18.0 1.0 C62 B:599221 4.4 19.0 1.0 CA B:HIS164 4.4 10.6 1.0 CB B:TRP26 4.5 10.5 1.0 O B:GLY69 4.5 12.2 1.0 C39 B:599221 4.5 16.0 1.0 N B:GLY137 4.6 10.6 1.0 O B:VAL136 4.6 10.5 1.0 CA B:TRP26 4.7 11.1 1.0 C B:GLY165 4.8 8.8 1.0 C B:VAL136 4.9 10.4 1.0

Chlorine binding site 4 out of 4 in the Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl221 b:20.9 occ:1.00 CL83 B:599221 0.0 20.9 1.0 C60 B:599221 1.8 19.6 1.0 C59 B:599221 2.8 18.5 1.0 C61 B:599221 2.8 18.2 1.0 O B:ASN67 3.4 15.9 1.0 C B:ASN67 3.5 16.1 1.0 N B:GLY68 3.7 14.8 1.0 CA B:GLY68 3.7 14.2 1.0 CA B:GLY23 3.8 15.8 1.0 O B:GLY23 3.8 15.8 1.0 C58 B:599221 4.1 18.2 1.0 C62 B:599221 4.1 19.0 1.0 CA B:ASN67 4.2 17.0 1.0 C B:GLY23 4.3 14.9 1.0 O B:CYS66 4.3 17.8 1.0 C54 B:599221 4.6 18.0 1.0 N B:GLY23 4.8 16.5 1.0 C B:CYS66 4.9 17.8 1.0 N B:ASN67 4.9 17.4 1.0

M.K.Ameriks, F.U.Axe, S.D.Bembenek, J.P.Edwards, Y.Gu, L.Karlsson, M.Randal, S.Sun, R.L.Thurmond, J.Zhu. Pyrazole-Based Cathepsin S Inhibitors with Arylalkynes As P1 Binding Elements. Bioorg.Med.Chem.Lett. V. 19 6131 2009.
ISSN: ISSN 0960-894X
PubMed: 19773165
DOI: 10.1016/J.BMCL.2009.09.014