Fluorine in PDB 2hhn: Cathepsin S in Complex with Non Covalent Arylaminoethyl Amide.

All present enzymatic activity of Cathepsin S in Complex with Non Covalent Arylaminoethyl Amide.:
3.4.22.27;

The structure of Cathepsin S in Complex with Non Covalent Arylaminoethyl Amide., PDB code: 2hhn was solved by G.Spraggon, M.Hornsby, S.A.Lesley, D.C.Tully, J.L.Harris, D.S.Karenewsky, R.Kulathila, K.Clark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	84.20 / 1.55
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	85.532, 85.532, 150.403, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 18

The binding sites of Fluorine atom in the Cathepsin S in Complex with Non Covalent Arylaminoethyl Amide. (pdb code 2hhn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Cathepsin S in Complex with Non Covalent Arylaminoethyl Amide., PDB code: 2hhn:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Cathepsin S in Complex with Non Covalent Arylaminoethyl Amide.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cathepsin S in Complex with Non Covalent Arylaminoethyl Amide. within 5.0Å range: probe atom residue distance (Å) B Occ B:F901 b:69.4 occ:0.00 F1 B:GNQ901 0.0 69.4 0.0 C1 B:GNQ901 1.3 68.2 0.0 F2 B:GNQ901 2.1 70.7 0.0 F3 B:GNQ901 2.1 68.6 0.0 O1 B:GNQ901 2.3 61.7 0.0 O B:HOH983 2.9 22.4 1.0 CD1 B:TRP186 3.0 14.0 1.0 C2 B:GNQ901 3.1 59.3 0.0 CG B:GLN19 3.1 14.1 1.0 NE1 B:TRP186 3.2 17.5 1.0 O B:GLY20 3.2 17.5 1.0 O B:HOH1023 3.2 35.0 1.0 NE2 B:GLN19 3.4 16.2 1.0 CD B:GLN19 3.5 14.8 1.0 CG B:TRP186 3.7 12.0 1.0 C5 B:GNQ901 3.7 59.8 0.0 CE2 B:TRP186 3.9 16.5 1.0 C3 B:GNQ901 4.0 59.7 0.0 CD2 B:TRP186 4.2 11.5 1.0 C B:GLY20 4.2 15.4 1.0 N B:GLY20 4.3 14.9 1.0 OE1 B:GLN19 4.4 13.0 1.0 CB B:GLN19 4.5 14.0 1.0 CB B:TRP186 4.5 11.6 1.0 CA B:TRP186 4.6 11.0 1.0 CA B:GLY20 4.6 14.9 1.0 O B:SER185 4.8 11.1 1.0 CZ2 B:TRP186 4.8 17.7 1.0 C B:GLN19 4.8 12.8 1.0 C6 B:GNQ901 4.9 57.2 0.0

Fluorine binding site 2 out of 3 in the Cathepsin S in Complex with Non Covalent Arylaminoethyl Amide.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cathepsin S in Complex with Non Covalent Arylaminoethyl Amide. within 5.0Å range: probe atom residue distance (Å) B Occ B:F901 b:70.7 occ:0.00 F2 B:GNQ901 0.0 70.7 0.0 C1 B:GNQ901 1.3 68.2 0.0 F1 B:GNQ901 2.1 69.4 0.0 F3 B:GNQ901 2.2 68.6 0.0 O1 B:GNQ901 2.3 61.7 0.0 O B:HOH1023 2.3 35.0 1.0 O B:GLY20 2.6 17.5 1.0 C2 B:GNQ901 3.0 59.3 0.0 C3 B:GNQ901 3.2 59.7 0.0 C B:GLY20 3.7 15.4 1.0 C5 B:GNQ901 4.2 59.8 0.0 NE2 B:GLN19 4.3 16.2 1.0 CA B:SER21 4.3 17.4 1.0 O B:HOH983 4.4 22.4 1.0 N B:SER21 4.5 16.3 1.0 C4 B:GNQ901 4.5 58.8 0.0 CG B:GLN19 4.5 14.1 1.0 CA B:GLY20 4.7 14.9 1.0 C B:SER21 4.8 18.7 1.0 NE1 B:TRP186 4.8 17.5 1.0 CD B:GLN19 4.9 14.8 1.0 N B:GLY20 4.9 14.9 1.0

Fluorine binding site 3 out of 3 in the Cathepsin S in Complex with Non Covalent Arylaminoethyl Amide.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cathepsin S in Complex with Non Covalent Arylaminoethyl Amide. within 5.0Å range: probe atom residue distance (Å) B Occ B:F901 b:68.6 occ:0.00 F3 B:GNQ901 0.0 68.6 0.0 C1 B:GNQ901 1.3 68.2 0.0 F1 B:GNQ901 2.1 69.4 0.0 F2 B:GNQ901 2.2 70.7 0.0 O1 B:GNQ901 2.3 61.7 0.0 C2 B:GNQ901 3.6 59.3 0.0 O B:HOH983 3.9 22.4 1.0 NE1 B:TRP186 4.2 17.5 1.0 O B:GLY20 4.2 17.5 1.0 CE2 B:TRP186 4.2 16.5 1.0 CD1 B:TRP186 4.2 14.0 1.0 CD2 B:TRP186 4.3 11.5 1.0 CG B:TRP186 4.3 12.0 1.0 O B:HOH1023 4.3 35.0 1.0 C3 B:GNQ901 4.4 59.7 0.0 C5 B:GNQ901 4.6 59.8 0.0 CZ2 B:TRP186 4.8 17.7 1.0 O B:HOH1151 4.9 42.6 1.0 CE3 B:TRP186 4.9 16.3 1.0

D.C.Tully, H.Liu, A.K.Chatterjee, P.B.Alper, R.Epple, J.A.Williams, M.J.Roberts, D.H.Woodmansee, B.T.Masick, C.Tumanut, J.Li, G.Spraggon, M.Hornsby, J.Chang, T.Tuntland, T.Hollenbeck, P.Gordon, J.L.Harris, D.S.Karanewsky. Synthesis and Sar of Arylaminoethyl Amides As Noncovalent Inhibitors of Cathepsin S: P3 Cyclic Ethers Bioorg.Med.Chem.Lett. V. 16 5112 2006.
ISSN: ISSN 0960-894X
PubMed: 16876402
DOI: 10.1016/J.BMCL.2006.07.033