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Chlorine in PDB 3ovz: Cathepsin K in Complex with A Covalent Inhibitor with A Ketoamide Warhead

Enzymatic activity of Cathepsin K in Complex with A Covalent Inhibitor with A Ketoamide Warhead

All present enzymatic activity of Cathepsin K in Complex with A Covalent Inhibitor with A Ketoamide Warhead:
3.4.22.38;

Protein crystallography data

The structure of Cathepsin K in Complex with A Covalent Inhibitor with A Ketoamide Warhead, PDB code: 3ovz was solved by X.Fradera, M.Van Zeeland, J.C.M.Uitdehaag, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 51.16 / 2.02
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 55.741, 55.741, 128.916, 90.00, 90.00, 90.00
R / Rfree (%) 24.4 / 30.8

Other elements in 3ovz:

The structure of Cathepsin K in Complex with A Covalent Inhibitor with A Ketoamide Warhead also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Cathepsin K in Complex with A Covalent Inhibitor with A Ketoamide Warhead (pdb code 3ovz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Cathepsin K in Complex with A Covalent Inhibitor with A Ketoamide Warhead, PDB code: 3ovz:

Chlorine binding site 1 out of 1 in 3ovz

Go back to Chlorine Binding Sites List in 3ovz
Chlorine binding site 1 out of 1 in the Cathepsin K in Complex with A Covalent Inhibitor with A Ketoamide Warhead


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cathepsin K in Complex with A Covalent Inhibitor with A Ketoamide Warhead within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:34.2
occ:1.00
 CL19 A:O961 0.0 34.2 1.0
C18 A:O961 1.7 33.2 1.0
C11 A:O961 2.7 31.9 1.0
C17 A:O961 2.7 32.7 1.0
F22 A:O961 2.9 39.6 1.0
C10 A:O961 3.0 32.2 1.0
C20 A:O961 3.1 34.6 1.0
F21 A:O961 3.3 38.7 1.0
O A:GLY66 3.4 30.9 1.0
CB A:ALA163 3.5 27.3 1.0
N A:ALA163 3.5 27.6 1.0
O38 A:O961 3.5 31.8 1.0
N8 A:O961 3.6 30.4 1.0
C A:HIS162 3.8 27.7 1.0
SG A:CYS25 3.9 28.1 1.0
CA A:HIS162 3.9 28.0 1.0
C12 A:O961 3.9 34.0 1.0
C16 A:O961 4.0 33.0 1.0
CA A:ALA163 4.0 27.6 1.0
CB A:TRP26 4.1 31.2 1.0
N A:HIS162 4.1 28.5 1.0
O A:ASN161 4.2 29.8 1.0
C A:ASN161 4.4 29.7 1.0
F23 A:O961 4.4 38.8 1.0
C14 A:O961 4.4 33.7 1.0
O A:HIS162 4.5 27.6 1.0
N A:TRP26 4.5 30.2 1.0
CA A:TRP26 4.6 30.1 1.0
SD A:MET68 4.6 34.2 1.0
C A:GLY66 4.7 31.1 1.0
C6 A:O961 4.7 29.6 1.0
C5 A:O961 4.9 30.3 1.0
O24 A:O961 5.0 31.9 1.0

Reference:

J.Cai, J.Robinson, S.Belshaw, K.Everett, X.Fradera, M.Van Zeeland, L.Van Berkom, P.Van Rijnsbergen, L.Popplestone, M.Baugh, M.Dempster, J.Bruin, W.Hamilton, E.Kinghorn, P.Westwood, J.Kerr, Z.Rankovic, W.Arbuckle, D.J.Bennett, P.S.Jones, C.Long, I.Martin, J.C.Uitdehaag, T.Meulemans. Trifluoromethylphenyl As P2 For Ketoamide-Based Cathepsin S Inhibitors. Bioorg.Med.Chem.Lett. V. 20 6890 2010.
ISSN: ISSN 0960-894X
PubMed: 21030256
DOI: 10.1016/J.BMCL.2010.10.012
Page generated: Sat Dec 12 10:00:57 2020

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