Chlorine in PDB 5qbw: 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: 5qbw 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)	33.24 / 3.01
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.015, 71.015, 88.714, 90.00, 90.00, 90.00
R / Rfree (%)	14.3 / 25.4

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

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Cathepsin-S with Bound Ligand (pdb code 5qbw). 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: 5qbw:
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:63.6 occ:1.00 CL12 A:B8S901 0.0 63.6 1.0 C1 A:B8S901 1.7 57.7 1.0 C2 A:B8S901 2.7 51.7 1.0 C6 A:B8S901 2.7 55.9 1.0 C3 A:B8S901 3.9 48.3 1.0 C5 A:B8S901 4.0 49.9 1.0 C4 A:B8S901 4.5 49.0 1.0 O A:HOH1020 5.0 13.8 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 A:Cl901 b:32.1 occ:1.00 CL16 A:B8S901 0.0 32.1 1.0 C56 A:B8S901 1.7 28.4 1.0 C55 A:B8S901 2.6 26.8 1.0 C57 A:B8S901 2.7 27.5 1.0 C65 A:B8S901 3.1 24.4 1.0 N A:GLY165 3.2 16.1 1.0 CA A:GLY165 3.5 15.1 1.0 C A:HIS164 3.5 18.9 1.0 O A:HOH1022 3.9 31.5 1.0 SD A:MET71 3.9 25.3 1.0 C54 A:B8S901 3.9 27.5 1.0 C58 A:B8S901 4.0 29.3 1.0 N67 A:B8S901 4.0 23.3 1.0 O A:HIS164 4.0 18.2 1.0 N A:HIS164 4.1 22.9 1.0 CA A:HIS164 4.1 20.4 1.0 O A:GLY69 4.1 19.2 1.0 O A:ASN163 4.2 28.9 1.0 C A:ASN163 4.2 26.4 1.0 CE A:MET71 4.4 27.2 1.0 CA A:GLY137 4.4 23.9 1.0 C52 A:B8S901 4.5 28.6 1.0 CB A:TRP26 4.6 23.9 1.0 OG A:SER25 4.7 30.8 1.0 CA A:TRP26 4.8 24.1 1.0 N A:TRP26 4.9 25.3 1.0 C A:GLY165 5.0 15.7 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.