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

Enzymatic activity of 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;

Protein crystallography data

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

Fluorine Binding Sites:

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 2hhn

Go back to Fluorine Binding Sites List in 2hhn
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 2hhn

Go back to Fluorine Binding Sites List in 2hhn
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 2hhn

Go back to Fluorine Binding Sites List in 2hhn
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

Reference:

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
Page generated: Wed Jul 31 14:43:55 2024

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