Chlorine in PDB 5qcc: Crystal Structure of Human Cathepsin-S with Bound Ligand

All present enzymatic activity of Crystal Structure of Human Cathepsin-S with Bound Ligand:
3.4.22.27;

The structure of Crystal Structure of Human Cathepsin-S with Bound Ligand, PDB code: 5qcc was solved by S.D.Bembenek, M.K.Ameriks, T.Mirzadegan, H.Yang, C.Shao, S.K.Burley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.01 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	37.176, 58.021, 58.829, 102.53, 107.22, 106.23
R / Rfree (%)	14.4 / 16.9

The structure of Crystal Structure of Human Cathepsin-S with Bound Ligand also contains other interesting chemical elements:

Iodine

(I)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Cathepsin-S with Bound Ligand (pdb code 5qcc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Cathepsin-S with Bound Ligand, PDB code: 5qcc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


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 Cathepsin-S with Bound Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:21.6 occ:1.00 CL2 A:BGY901 0.0 21.6 1.0 C43 A:BGY901 1.7 19.0 1.0 C42 A:BGY901 2.7 16.3 1.0 C44 A:BGY901 2.7 22.2 1.0 N A:GLY165 3.3 8.3 1.0 CA A:GLY165 3.3 8.0 1.0 I54 A:BGY901 3.4 47.5 0.6 C A:HIS164 3.6 9.2 1.0 SD A:MET71 3.7 12.0 1.0 O A:HIS164 3.9 8.3 1.0 C41 A:BGY901 4.0 15.3 1.0 C45 A:BGY901 4.0 14.3 1.0 O A:HOH1239 4.0 20.0 1.0 CE A:MET71 4.0 11.2 1.0 CA A:GLY137 4.3 9.2 1.0 N A:HIS164 4.3 8.6 1.0 O A:GLY69 4.3 11.3 1.0 CA A:HIS164 4.4 7.1 1.0 C39 A:BGY901 4.5 14.7 1.0 CB A:TRP26 4.6 10.8 1.0 O A:VAL136 4.8 6.8 1.0 CA A:TRP26 4.8 8.2 1.0 C A:GLY165 4.9 8.3 1.0 C A:ASN163 4.9 12.4 1.0 N A:GLY137 4.9 8.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


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 Cathepsin-S with Bound Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl901 b:21.5 occ:1.00 CL2 B:BGY901 0.0 21.5 1.0 C43 B:BGY901 1.7 17.6 1.0 C42 B:BGY901 2.7 11.9 1.0 C44 B:BGY901 2.7 12.8 1.0 I54 B:BGY901 3.4 36.6 0.6 N B:GLY165 3.6 7.8 1.0 CA B:GLY165 3.7 6.8 1.0 SD B:MET71 3.7 11.0 1.0 C B:HIS164 3.8 7.1 1.0 CE B:MET71 4.0 9.4 1.0 O B:HIS164 4.0 8.1 1.0 CA B:GLY137 4.0 8.6 1.0 C41 B:BGY901 4.0 14.1 1.0 C45 B:BGY901 4.0 14.3 1.0 N B:HIS164 4.2 7.8 1.0 O B:HOH1258 4.2 19.4 1.0 CA B:HIS164 4.5 6.8 1.0 C39 B:BGY901 4.5 12.7 1.0 O B:GLY69 4.6 11.0 1.0 CG2 B:VAL162 4.7 10.7 1.0 N B:GLY137 4.7 5.0 1.0 O B:VAL136 4.8 8.1 1.0 C B:ASN163 4.8 8.6 1.0

S.D.Bembenek, M.K.Ameriks, T.Mirzadegan, H.Yang, C.Shao, S.K.Burley. Crystal Structure of Human Cathepsin-S with Bound Ligand To Be Published.