Fluorine in PDB 2hh5: Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide
Enzymatic activity of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide
All present enzymatic activity of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide:
3.4.22.27;
Protein crystallography data
The structure of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide, PDB code: 2hh5
was solved by
G.Spraggon,
M.Hornsby,
S.A.Lesley,
D.C.Tully,
J.L.Harris,
D.S.Karenewsky,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
34.20 /
1.80
|
|
Space group
|
H 3
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
109.542,
109.542,
98.529,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
17.3 /
22
|
Other elements in 2hh5:
The structure of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide
(pdb code 2hh5). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide, PDB code: 2hh5:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 2hh5
Go back to
Fluorine Binding Sites List in 2hh5
Fluorine binding site 1 out
of 12 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated 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 Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:22.3
occ:0.50
|
F1
|
B:GNQ501
|
0.0
|
22.3
|
0.5
|
|
F3
|
B:GNQ501
|
0.7
|
32.3
|
0.5
|
|
C1
|
B:GNQ501
|
1.2
|
25.8
|
0.5
|
|
C1
|
B:GNQ501
|
1.3
|
22.5
|
0.5
|
|
F2
|
B:GNQ501
|
1.8
|
29.6
|
0.5
|
|
O1
|
B:GNQ501
|
2.2
|
24.2
|
0.5
|
|
F2
|
B:GNQ501
|
2.2
|
19.0
|
0.5
|
|
F3
|
B:GNQ501
|
2.2
|
26.5
|
0.5
|
|
O1
|
B:GNQ501
|
2.2
|
22.7
|
0.5
|
|
F1
|
B:GNQ501
|
2.3
|
29.0
|
0.5
|
|
F2
|
A:GNQ401
|
2.6
|
18.7
|
0.5
|
|
F3
|
A:GNQ401
|
2.9
|
35.7
|
0.5
|
|
C2
|
B:GNQ501
|
3.0
|
22.4
|
1.0
|
|
F1
|
A:GNQ401
|
3.0
|
40.1
|
0.5
|
|
C3
|
B:GNQ501
|
3.0
|
21.5
|
1.0
|
|
F1
|
A:GNQ401
|
3.2
|
25.9
|
0.5
|
|
CB
|
A:PHE146
|
3.3
|
22.7
|
1.0
|
|
C1
|
A:GNQ401
|
3.4
|
23.1
|
0.5
|
|
C1
|
A:GNQ401
|
3.4
|
34.1
|
0.5
|
|
CG
|
A:PHE146
|
3.6
|
25.1
|
1.0
|
|
CD1
|
A:PHE146
|
3.9
|
25.5
|
1.0
|
|
F3
|
A:GNQ401
|
4.0
|
22.7
|
0.5
|
|
F2
|
A:GNQ401
|
4.1
|
39.6
|
0.5
|
|
CD2
|
A:PHE146
|
4.2
|
28.4
|
1.0
|
|
C5
|
B:GNQ501
|
4.3
|
18.5
|
1.0
|
|
C4
|
B:GNQ501
|
4.4
|
17.0
|
1.0
|
|
O
|
A:HIS142
|
4.5
|
23.7
|
1.0
|
|
CA
|
A:PRO143
|
4.5
|
22.4
|
1.0
|
|
O1
|
A:GNQ401
|
4.6
|
23.5
|
0.5
|
|
O1
|
A:GNQ401
|
4.6
|
27.7
|
0.5
|
|
CH2
|
B:TRP186
|
4.7
|
21.3
|
1.0
|
|
CA
|
A:PHE146
|
4.7
|
22.8
|
1.0
|
|
N
|
A:PRO143
|
4.7
|
23.1
|
1.0
|
|
O
|
B:ALA140
|
4.7
|
21.1
|
1.0
|
|
C
|
A:HIS142
|
4.7
|
22.3
|
1.0
|
|
CE1
|
A:PHE146
|
4.8
|
28.8
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 2hh5
Go back to
Fluorine Binding Sites List in 2hh5
Fluorine binding site 2 out
of 12 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated 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 Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:29.0
occ:0.50
|
F1
|
B:GNQ501
|
0.0
|
29.0
|
0.5
|
|
C1
|
B:GNQ501
|
1.3
|
25.8
|
0.5
|
|
F2
|
B:GNQ501
|
1.4
|
19.0
|
0.5
|
|
F3
|
A:GNQ401
|
1.7
|
35.7
|
0.5
|
|
C1
|
B:GNQ501
|
1.8
|
22.5
|
0.5
|
|
O1
|
B:GNQ501
|
1.9
|
22.7
|
0.5
|
|
O1
|
B:GNQ501
|
2.0
|
24.2
|
0.5
|
|
F2
|
B:GNQ501
|
2.2
|
29.6
|
0.5
|
|
F3
|
B:GNQ501
|
2.2
|
32.3
|
0.5
|
|
F1
|
B:GNQ501
|
2.3
|
22.3
|
0.5
|
|
F2
|
A:GNQ401
|
2.6
|
18.7
|
0.5
|
|
C1
|
A:GNQ401
|
2.8
|
34.1
|
0.5
|
|
F3
|
B:GNQ501
|
3.0
|
26.5
|
0.5
|
|
F2
|
A:GNQ401
|
3.2
|
39.6
|
0.5
|
|
C2
|
B:GNQ501
|
3.3
|
22.4
|
1.0
|
|
F1
|
A:GNQ401
|
3.3
|
40.1
|
0.5
|
|
F1
|
A:GNQ401
|
3.3
|
25.9
|
0.5
|
|
C1
|
A:GNQ401
|
3.4
|
23.1
|
0.5
|
|
CA
|
B:ARG141
|
3.4
|
22.1
|
1.0
|
|
O
|
B:ALA140
|
3.7
|
21.1
|
1.0
|
|
C
|
B:ARG141
|
3.8
|
22.1
|
1.0
|
|
CG
|
B:ARG141
|
3.8
|
21.8
|
1.0
|
|
N
|
B:HIS142
|
3.8
|
23.4
|
1.0
|
|
O1
|
A:GNQ401
|
3.8
|
23.5
|
0.5
|
|
O1
|
A:GNQ401
|
3.9
|
27.7
|
0.5
|
|
C5
|
B:GNQ501
|
4.1
|
18.5
|
1.0
|
|
CB
|
B:ARG141
|
4.2
|
21.6
|
1.0
|
|
C3
|
B:GNQ501
|
4.2
|
21.5
|
1.0
|
|
C
|
B:ALA140
|
4.4
|
22.4
|
1.0
|
|
N
|
B:ARG141
|
4.4
|
22.4
|
1.0
|
|
N
|
A:HIS142
|
4.5
|
22.0
|
1.0
|
|
F3
|
A:GNQ401
|
4.5
|
22.7
|
0.5
|
|
O
|
B:ARG141
|
4.5
|
23.8
|
1.0
|
|
C
|
A:ARG141
|
4.6
|
20.8
|
1.0
|
|
C
|
A:HIS142
|
4.7
|
22.3
|
1.0
|
|
CG
|
A:ARG141
|
4.7
|
22.8
|
1.0
|
|
O
|
B:HIS142
|
4.7
|
23.1
|
1.0
|
|
N
|
A:PRO143
|
4.8
|
23.1
|
1.0
|
|
CA
|
A:ARG141
|
4.8
|
21.6
|
1.0
|
|
C
|
B:HIS142
|
4.8
|
23.0
|
1.0
|
|
O
|
A:HIS142
|
4.8
|
23.7
|
1.0
|
|
CA
|
B:HIS142
|
4.8
|
23.1
|
1.0
|
|
O
|
A:ARG141
|
4.9
|
22.8
|
1.0
|
|
CA
|
A:HIS142
|
4.9
|
21.8
|
1.0
|
|
CD
|
B:ARG141
|
5.0
|
27.5
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 2hh5
Go back to
Fluorine Binding Sites List in 2hh5
Fluorine binding site 3 out
of 12 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated 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 Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:19.0
occ:0.50
|
F2
|
B:GNQ501
|
0.0
|
19.0
|
0.5
|
|
C1
|
B:GNQ501
|
1.3
|
22.5
|
0.5
|
|
F1
|
B:GNQ501
|
1.4
|
29.0
|
0.5
|
|
C1
|
B:GNQ501
|
1.7
|
25.8
|
0.5
|
|
F3
|
B:GNQ501
|
1.8
|
32.3
|
0.5
|
|
F3
|
B:GNQ501
|
2.1
|
26.5
|
0.5
|
|
O1
|
B:GNQ501
|
2.2
|
24.2
|
0.5
|
|
O1
|
B:GNQ501
|
2.2
|
22.7
|
0.5
|
|
F1
|
B:GNQ501
|
2.2
|
22.3
|
0.5
|
|
F3
|
A:GNQ401
|
2.2
|
35.7
|
0.5
|
|
F2
|
A:GNQ401
|
2.7
|
39.6
|
0.5
|
|
C1
|
A:GNQ401
|
2.7
|
34.1
|
0.5
|
|
F1
|
A:GNQ401
|
2.8
|
25.9
|
0.5
|
|
F1
|
A:GNQ401
|
3.0
|
40.1
|
0.5
|
|
F2
|
B:GNQ501
|
3.0
|
29.6
|
0.5
|
|
F2
|
A:GNQ401
|
3.1
|
18.7
|
0.5
|
|
O
|
B:ALA140
|
3.1
|
21.1
|
1.0
|
|
C1
|
A:GNQ401
|
3.4
|
23.1
|
0.5
|
|
C2
|
B:GNQ501
|
3.5
|
22.4
|
1.0
|
|
N
|
B:HIS142
|
3.7
|
23.4
|
1.0
|
|
O
|
B:HIS142
|
3.8
|
23.1
|
1.0
|
|
CA
|
B:ARG141
|
3.9
|
22.1
|
1.0
|
|
O1
|
A:GNQ401
|
4.0
|
23.5
|
0.5
|
|
O1
|
A:GNQ401
|
4.1
|
27.7
|
0.5
|
|
C
|
B:ARG141
|
4.1
|
22.1
|
1.0
|
|
C
|
B:ALA140
|
4.1
|
22.4
|
1.0
|
|
CB
|
B:PHE146
|
4.2
|
23.4
|
1.0
|
|
C
|
B:HIS142
|
4.2
|
23.0
|
1.0
|
|
C3
|
B:GNQ501
|
4.3
|
21.5
|
1.0
|
|
C5
|
B:GNQ501
|
4.5
|
18.5
|
1.0
|
|
N
|
B:ARG141
|
4.5
|
22.4
|
1.0
|
|
F3
|
A:GNQ401
|
4.5
|
22.7
|
0.5
|
|
CA
|
B:HIS142
|
4.6
|
23.1
|
1.0
|
|
CG
|
B:ARG141
|
4.9
|
21.8
|
1.0
|
|
N
|
B:PRO143
|
4.9
|
22.7
|
1.0
|
|
N
|
B:PHE146
|
4.9
|
21.8
|
1.0
|
|
CB
|
B:ARG141
|
5.0
|
21.6
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 2hh5
Go back to
Fluorine Binding Sites List in 2hh5
Fluorine binding site 4 out
of 12 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:29.6
occ:0.50
|
F2
|
B:GNQ501
|
0.0
|
29.6
|
0.5
|
|
C1
|
B:GNQ501
|
1.3
|
25.8
|
0.5
|
|
F1
|
B:GNQ501
|
1.8
|
22.3
|
0.5
|
|
O1
|
B:GNQ501
|
2.0
|
22.7
|
0.5
|
|
O1
|
B:GNQ501
|
2.1
|
24.2
|
0.5
|
|
F1
|
B:GNQ501
|
2.2
|
29.0
|
0.5
|
|
F3
|
B:GNQ501
|
2.3
|
32.3
|
0.5
|
|
C1
|
B:GNQ501
|
2.3
|
22.5
|
0.5
|
|
C2
|
B:GNQ501
|
2.6
|
22.4
|
1.0
|
|
F2
|
A:GNQ401
|
2.9
|
18.7
|
0.5
|
|
C3
|
B:GNQ501
|
2.9
|
21.5
|
1.0
|
|
F2
|
B:GNQ501
|
3.0
|
19.0
|
0.5
|
|
N
|
A:PRO143
|
3.1
|
23.1
|
1.0
|
|
F3
|
A:GNQ401
|
3.1
|
35.7
|
0.5
|
|
CA
|
A:PRO143
|
3.1
|
22.4
|
1.0
|
|
C
|
A:HIS142
|
3.2
|
22.3
|
1.0
|
|
O
|
A:HIS142
|
3.4
|
23.7
|
1.0
|
|
F3
|
B:GNQ501
|
3.5
|
26.5
|
0.5
|
|
C5
|
B:GNQ501
|
3.6
|
18.5
|
1.0
|
|
CD
|
A:PRO143
|
3.7
|
24.3
|
1.0
|
|
CB
|
A:PHE146
|
3.8
|
22.7
|
1.0
|
|
CG
|
A:PRO143
|
4.0
|
24.3
|
1.0
|
|
CB
|
A:PRO143
|
4.0
|
24.6
|
1.0
|
|
F1
|
A:GNQ401
|
4.0
|
40.1
|
0.5
|
|
C1
|
A:GNQ401
|
4.1
|
23.1
|
0.5
|
|
C1
|
A:GNQ401
|
4.1
|
34.1
|
0.5
|
|
C4
|
B:GNQ501
|
4.1
|
17.0
|
1.0
|
|
CA
|
A:HIS142
|
4.1
|
21.8
|
1.0
|
|
N
|
A:HIS142
|
4.2
|
22.0
|
1.0
|
|
C
|
A:PRO143
|
4.3
|
23.7
|
1.0
|
|
F1
|
A:GNQ401
|
4.3
|
25.9
|
0.5
|
|
CG
|
A:PHE146
|
4.6
|
25.1
|
1.0
|
|
CG
|
B:ARG141
|
4.6
|
21.8
|
1.0
|
|
O
|
A:PRO143
|
4.6
|
21.5
|
1.0
|
|
C6
|
B:GNQ501
|
4.6
|
17.4
|
1.0
|
|
F3
|
A:GNQ401
|
4.7
|
22.7
|
0.5
|
|
C7
|
B:GNQ501
|
4.8
|
18.6
|
1.0
|
|
C
|
A:ARG141
|
4.9
|
20.8
|
1.0
|
|
CA
|
B:ARG141
|
4.9
|
22.1
|
1.0
|
|
F2
|
A:GNQ401
|
4.9
|
39.6
|
0.5
|
|
O1
|
A:GNQ401
|
5.0
|
23.5
|
0.5
|
|
CD2
|
A:PHE146
|
5.0
|
28.4
|
1.0
|
|
N
|
A:PHE146
|
5.0
|
22.2
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 2hh5
Go back to
Fluorine Binding Sites List in 2hh5
Fluorine binding site 5 out
of 12 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:26.5
occ:0.50
|
F3
|
B:GNQ501
|
0.0
|
26.5
|
0.5
|
|
C1
|
B:GNQ501
|
1.3
|
22.5
|
0.5
|
|
F3
|
B:GNQ501
|
1.5
|
32.3
|
0.5
|
|
F2
|
B:GNQ501
|
2.1
|
19.0
|
0.5
|
|
O1
|
B:GNQ501
|
2.2
|
24.2
|
0.5
|
|
O1
|
B:GNQ501
|
2.2
|
22.7
|
0.5
|
|
F1
|
B:GNQ501
|
2.2
|
22.3
|
0.5
|
|
C1
|
B:GNQ501
|
2.4
|
25.8
|
0.5
|
|
C2
|
B:GNQ501
|
2.8
|
22.4
|
1.0
|
|
CH2
|
B:TRP186
|
3.0
|
21.3
|
1.0
|
|
F1
|
B:GNQ501
|
3.0
|
29.0
|
0.5
|
|
C3
|
B:GNQ501
|
3.1
|
21.5
|
1.0
|
|
O
|
B:ALA140
|
3.2
|
21.1
|
1.0
|
|
F2
|
B:GNQ501
|
3.5
|
29.6
|
0.5
|
|
CZ2
|
B:TRP186
|
3.8
|
22.7
|
1.0
|
|
CZ3
|
B:TRP186
|
3.9
|
21.7
|
1.0
|
|
C5
|
B:GNQ501
|
3.9
|
18.5
|
1.0
|
|
F1
|
A:GNQ401
|
4.0
|
25.9
|
0.5
|
|
F3
|
A:GNQ401
|
4.1
|
35.7
|
0.5
|
|
F1
|
A:GNQ401
|
4.2
|
40.1
|
0.5
|
|
C
|
B:ALA140
|
4.2
|
22.4
|
1.0
|
|
CB
|
B:PHE146
|
4.3
|
23.4
|
1.0
|
|
C4
|
B:GNQ501
|
4.4
|
17.0
|
1.0
|
|
CB
|
B:ALA140
|
4.4
|
22.6
|
1.0
|
|
F2
|
A:GNQ401
|
4.4
|
39.6
|
0.5
|
|
F2
|
A:GNQ401
|
4.4
|
18.7
|
0.5
|
|
C1
|
A:GNQ401
|
4.4
|
34.1
|
0.5
|
|
CD2
|
B:PHE145
|
4.6
|
22.1
|
1.0
|
|
CA
|
B:PHE146
|
4.7
|
23.1
|
1.0
|
|
CD1
|
A:PHE146
|
4.8
|
25.5
|
1.0
|
|
N
|
B:PHE146
|
4.8
|
21.8
|
1.0
|
|
CG
|
A:PHE146
|
4.8
|
25.1
|
1.0
|
|
C1
|
A:GNQ401
|
4.8
|
23.1
|
0.5
|
|
CD1
|
B:PHE146
|
4.9
|
24.3
|
1.0
|
|
CA
|
B:ARG141
|
4.9
|
22.1
|
1.0
|
|
O
|
B:HIS142
|
4.9
|
23.1
|
1.0
|
|
C6
|
B:GNQ501
|
4.9
|
17.4
|
1.0
|
|
CA
|
B:ALA140
|
5.0
|
22.2
|
1.0
|
|
N
|
B:ARG141
|
5.0
|
22.4
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 2hh5
Go back to
Fluorine Binding Sites List in 2hh5
Fluorine binding site 6 out
of 12 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:32.3
occ:0.50
|
F3
|
B:GNQ501
|
0.0
|
32.3
|
0.5
|
|
F1
|
B:GNQ501
|
0.7
|
22.3
|
0.5
|
|
C1
|
B:GNQ501
|
0.8
|
22.5
|
0.5
|
|
C1
|
B:GNQ501
|
1.3
|
25.8
|
0.5
|
|
F3
|
B:GNQ501
|
1.5
|
26.5
|
0.5
|
|
F2
|
B:GNQ501
|
1.8
|
19.0
|
0.5
|
|
O1
|
B:GNQ501
|
2.0
|
24.2
|
0.5
|
|
O1
|
B:GNQ501
|
2.1
|
22.7
|
0.5
|
|
F1
|
B:GNQ501
|
2.2
|
29.0
|
0.5
|
|
F2
|
B:GNQ501
|
2.3
|
29.6
|
0.5
|
|
C2
|
B:GNQ501
|
2.9
|
22.4
|
1.0
|
|
F3
|
A:GNQ401
|
3.0
|
35.7
|
0.5
|
|
F2
|
A:GNQ401
|
3.0
|
18.7
|
0.5
|
|
F1
|
A:GNQ401
|
3.0
|
40.1
|
0.5
|
|
C3
|
B:GNQ501
|
3.1
|
21.5
|
1.0
|
|
F1
|
A:GNQ401
|
3.1
|
25.9
|
0.5
|
|
C1
|
A:GNQ401
|
3.4
|
34.1
|
0.5
|
|
C1
|
A:GNQ401
|
3.6
|
23.1
|
0.5
|
|
F2
|
A:GNQ401
|
3.8
|
39.6
|
0.5
|
|
CB
|
A:PHE146
|
3.9
|
22.7
|
1.0
|
|
CG
|
A:PHE146
|
4.0
|
25.1
|
1.0
|
|
CD1
|
A:PHE146
|
4.1
|
25.5
|
1.0
|
|
O
|
B:ALA140
|
4.2
|
21.1
|
1.0
|
|
CH2
|
B:TRP186
|
4.2
|
21.3
|
1.0
|
|
C5
|
B:GNQ501
|
4.2
|
18.5
|
1.0
|
|
F3
|
A:GNQ401
|
4.3
|
22.7
|
0.5
|
|
C4
|
B:GNQ501
|
4.5
|
17.0
|
1.0
|
|
CD2
|
A:PHE146
|
4.5
|
28.4
|
1.0
|
|
CB
|
B:PHE146
|
4.5
|
23.4
|
1.0
|
|
O1
|
A:GNQ401
|
4.7
|
23.5
|
0.5
|
|
O1
|
A:GNQ401
|
4.7
|
27.7
|
0.5
|
|
CZ2
|
B:TRP186
|
4.7
|
22.7
|
1.0
|
|
CD1
|
B:PHE146
|
4.8
|
24.3
|
1.0
|
|
CE1
|
A:PHE146
|
4.8
|
28.8
|
1.0
|
|
CZ3
|
B:TRP186
|
5.0
|
21.7
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 2hh5
Go back to
Fluorine Binding Sites List in 2hh5
Fluorine binding site 7 out
of 12 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:25.9
occ:0.50
|
F1
|
A:GNQ401
|
0.0
|
25.9
|
0.5
|
|
F1
|
A:GNQ401
|
0.7
|
40.1
|
0.5
|
|
C1
|
A:GNQ401
|
1.3
|
34.1
|
0.5
|
|
C1
|
A:GNQ401
|
1.3
|
23.1
|
0.5
|
|
F2
|
A:GNQ401
|
1.7
|
39.6
|
0.5
|
|
F3
|
A:GNQ401
|
2.2
|
22.7
|
0.5
|
|
O1
|
A:GNQ401
|
2.2
|
23.5
|
0.5
|
|
F2
|
A:GNQ401
|
2.2
|
18.7
|
0.5
|
|
F3
|
A:GNQ401
|
2.3
|
35.7
|
0.5
|
|
O1
|
A:GNQ401
|
2.3
|
27.7
|
0.5
|
|
F2
|
B:GNQ501
|
2.8
|
19.0
|
0.5
|
|
C2
|
A:GNQ401
|
2.9
|
22.9
|
1.0
|
|
C3
|
A:GNQ401
|
2.9
|
22.2
|
1.0
|
|
F3
|
B:GNQ501
|
3.1
|
32.3
|
0.5
|
|
F1
|
B:GNQ501
|
3.2
|
22.3
|
0.5
|
|
F1
|
B:GNQ501
|
3.3
|
29.0
|
0.5
|
|
CB
|
B:PHE146
|
3.4
|
23.4
|
1.0
|
|
C1
|
B:GNQ501
|
3.5
|
22.5
|
0.5
|
|
C1
|
B:GNQ501
|
3.5
|
25.8
|
0.5
|
|
CG
|
B:PHE146
|
3.5
|
25.2
|
1.0
|
|
CD1
|
B:PHE146
|
3.9
|
24.3
|
1.0
|
|
F3
|
B:GNQ501
|
4.0
|
26.5
|
0.5
|
|
CD2
|
B:PHE146
|
4.0
|
26.1
|
1.0
|
|
C5
|
A:GNQ401
|
4.3
|
20.6
|
1.0
|
|
C4
|
A:GNQ401
|
4.3
|
20.6
|
1.0
|
|
F2
|
B:GNQ501
|
4.3
|
29.6
|
0.5
|
|
CH2
|
A:TRP186
|
4.4
|
24.3
|
1.0
|
|
O
|
A:ALA140
|
4.6
|
20.3
|
1.0
|
|
O1
|
B:GNQ501
|
4.7
|
24.2
|
0.5
|
|
CE1
|
B:PHE146
|
4.7
|
26.5
|
1.0
|
|
O1
|
B:GNQ501
|
4.7
|
22.7
|
0.5
|
|
CA
|
B:PRO143
|
4.7
|
22.6
|
1.0
|
|
O
|
B:HIS142
|
4.7
|
23.1
|
1.0
|
|
CE2
|
B:PHE146
|
4.8
|
28.8
|
1.0
|
|
CA
|
B:PHE146
|
4.8
|
23.1
|
1.0
|
|
CD1
|
A:PHE146
|
4.9
|
25.5
|
1.0
|
|
CZ2
|
A:TRP186
|
4.9
|
21.3
|
1.0
|
|
N
|
B:PRO143
|
4.9
|
22.7
|
1.0
|
|
CB
|
A:PHE146
|
4.9
|
22.7
|
1.0
|
|
C
|
B:HIS142
|
5.0
|
23.0
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 2hh5
Go back to
Fluorine Binding Sites List in 2hh5
Fluorine binding site 8 out
of 12 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:40.1
occ:0.50
|
F1
|
A:GNQ401
|
0.0
|
40.1
|
0.5
|
|
F1
|
A:GNQ401
|
0.7
|
25.9
|
0.5
|
|
C1
|
A:GNQ401
|
0.9
|
23.1
|
0.5
|
|
C1
|
A:GNQ401
|
1.3
|
34.1
|
0.5
|
|
F3
|
A:GNQ401
|
1.7
|
22.7
|
0.5
|
|
F2
|
A:GNQ401
|
1.7
|
18.7
|
0.5
|
|
O1
|
A:GNQ401
|
2.1
|
23.5
|
0.5
|
|
F3
|
A:GNQ401
|
2.2
|
35.7
|
0.5
|
|
F2
|
A:GNQ401
|
2.2
|
39.6
|
0.5
|
|
O1
|
A:GNQ401
|
2.2
|
27.7
|
0.5
|
|
F1
|
B:GNQ501
|
3.0
|
22.3
|
0.5
|
|
C2
|
A:GNQ401
|
3.0
|
22.9
|
1.0
|
|
F2
|
B:GNQ501
|
3.0
|
19.0
|
0.5
|
|
F3
|
B:GNQ501
|
3.0
|
32.3
|
0.5
|
|
C3
|
A:GNQ401
|
3.2
|
22.2
|
1.0
|
|
F1
|
B:GNQ501
|
3.3
|
29.0
|
0.5
|
|
C1
|
B:GNQ501
|
3.4
|
25.8
|
0.5
|
|
C1
|
B:GNQ501
|
3.5
|
22.5
|
0.5
|
|
CG
|
B:PHE146
|
3.9
|
25.2
|
1.0
|
|
CB
|
B:PHE146
|
3.9
|
23.4
|
1.0
|
|
F2
|
B:GNQ501
|
4.0
|
29.6
|
0.5
|
|
CD1
|
B:PHE146
|
4.1
|
24.3
|
1.0
|
|
O
|
A:ALA140
|
4.1
|
20.3
|
1.0
|
|
CH2
|
A:TRP186
|
4.1
|
24.3
|
1.0
|
|
F3
|
B:GNQ501
|
4.2
|
26.5
|
0.5
|
|
C5
|
A:GNQ401
|
4.3
|
20.6
|
1.0
|
|
CD2
|
B:PHE146
|
4.4
|
26.1
|
1.0
|
|
CB
|
A:PHE146
|
4.4
|
22.7
|
1.0
|
|
C4
|
A:GNQ401
|
4.5
|
20.6
|
1.0
|
|
CD1
|
A:PHE146
|
4.6
|
25.5
|
1.0
|
|
O1
|
B:GNQ501
|
4.6
|
24.2
|
0.5
|
|
O1
|
B:GNQ501
|
4.6
|
22.7
|
0.5
|
|
CE1
|
B:PHE146
|
4.8
|
26.5
|
1.0
|
|
CZ2
|
A:TRP186
|
4.8
|
21.3
|
1.0
|
|
CZ3
|
A:TRP186
|
4.9
|
25.6
|
1.0
|
|
CG
|
A:PHE146
|
4.9
|
25.1
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 2hh5
Go back to
Fluorine Binding Sites List in 2hh5
Fluorine binding site 9 out
of 12 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:18.7
occ:0.50
|
F2
|
A:GNQ401
|
0.0
|
18.7
|
0.5
|
|
C1
|
A:GNQ401
|
1.3
|
23.1
|
0.5
|
|
F3
|
A:GNQ401
|
1.5
|
35.7
|
0.5
|
|
F1
|
A:GNQ401
|
1.7
|
40.1
|
0.5
|
|
C1
|
A:GNQ401
|
1.8
|
34.1
|
0.5
|
|
F3
|
A:GNQ401
|
2.1
|
22.7
|
0.5
|
|
F1
|
A:GNQ401
|
2.2
|
25.9
|
0.5
|
|
O1
|
A:GNQ401
|
2.3
|
23.5
|
0.5
|
|
O1
|
A:GNQ401
|
2.3
|
27.7
|
0.5
|
|
F1
|
B:GNQ501
|
2.6
|
29.0
|
0.5
|
|
F1
|
B:GNQ501
|
2.6
|
22.3
|
0.5
|
|
C1
|
B:GNQ501
|
2.7
|
25.8
|
0.5
|
|
F2
|
B:GNQ501
|
2.9
|
29.6
|
0.5
|
|
F2
|
A:GNQ401
|
3.0
|
39.6
|
0.5
|
|
F3
|
B:GNQ501
|
3.0
|
32.3
|
0.5
|
|
O
|
A:ALA140
|
3.0
|
20.3
|
1.0
|
|
F2
|
B:GNQ501
|
3.1
|
19.0
|
0.5
|
|
C1
|
B:GNQ501
|
3.3
|
22.5
|
0.5
|
|
C2
|
A:GNQ401
|
3.6
|
22.9
|
1.0
|
|
O
|
A:HIS142
|
3.7
|
23.7
|
1.0
|
|
N
|
A:HIS142
|
3.7
|
22.0
|
1.0
|
|
CA
|
A:ARG141
|
4.0
|
21.6
|
1.0
|
|
O1
|
B:GNQ501
|
4.1
|
22.7
|
0.5
|
|
O1
|
B:GNQ501
|
4.1
|
24.2
|
0.5
|
|
C
|
A:ALA140
|
4.1
|
22.0
|
1.0
|
|
CB
|
A:PHE146
|
4.1
|
22.7
|
1.0
|
|
C
|
A:ARG141
|
4.1
|
20.8
|
1.0
|
|
C
|
A:HIS142
|
4.1
|
22.3
|
1.0
|
|
C3
|
A:GNQ401
|
4.3
|
22.2
|
1.0
|
|
F3
|
B:GNQ501
|
4.4
|
26.5
|
0.5
|
|
CA
|
A:HIS142
|
4.5
|
21.8
|
1.0
|
|
N
|
A:ARG141
|
4.5
|
20.2
|
1.0
|
|
C5
|
A:GNQ401
|
4.6
|
20.6
|
1.0
|
|
N
|
A:PHE146
|
4.6
|
22.2
|
1.0
|
|
CA
|
A:PHE146
|
4.8
|
22.8
|
1.0
|
|
N
|
A:PRO143
|
4.8
|
23.1
|
1.0
|
|
CH2
|
A:TRP186
|
5.0
|
24.3
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 2hh5
Go back to
Fluorine Binding Sites List in 2hh5
Fluorine binding site 10 out
of 12 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:39.6
occ:0.50
|
F2
|
A:GNQ401
|
0.0
|
39.6
|
0.5
|
|
C1
|
A:GNQ401
|
1.3
|
34.1
|
0.5
|
|
F1
|
A:GNQ401
|
1.7
|
25.9
|
0.5
|
|
O1
|
A:GNQ401
|
2.1
|
23.5
|
0.5
|
|
F3
|
A:GNQ401
|
2.1
|
35.7
|
0.5
|
|
F1
|
A:GNQ401
|
2.2
|
40.1
|
0.5
|
|
O1
|
A:GNQ401
|
2.2
|
27.7
|
0.5
|
|
C1
|
A:GNQ401
|
2.3
|
23.1
|
0.5
|
|
F2
|
B:GNQ501
|
2.7
|
19.0
|
0.5
|
|
C2
|
A:GNQ401
|
2.7
|
22.9
|
1.0
|
|
C3
|
A:GNQ401
|
3.0
|
22.2
|
1.0
|
|
F2
|
A:GNQ401
|
3.0
|
18.7
|
0.5
|
|
F1
|
B:GNQ501
|
3.2
|
29.0
|
0.5
|
|
N
|
B:PRO143
|
3.3
|
22.7
|
1.0
|
|
CA
|
B:PRO143
|
3.3
|
22.6
|
1.0
|
|
O
|
B:HIS142
|
3.4
|
23.1
|
1.0
|
|
C
|
B:HIS142
|
3.4
|
23.0
|
1.0
|
|
F3
|
A:GNQ401
|
3.5
|
22.7
|
0.5
|
|
CB
|
B:PHE146
|
3.6
|
23.4
|
1.0
|
|
C1
|
B:GNQ501
|
3.8
|
22.5
|
0.5
|
|
C5
|
A:GNQ401
|
3.8
|
20.6
|
1.0
|
|
F3
|
B:GNQ501
|
3.8
|
32.3
|
0.5
|
|
C1
|
B:GNQ501
|
3.9
|
25.8
|
0.5
|
|
CD
|
B:PRO143
|
4.0
|
23.5
|
1.0
|
|
F1
|
B:GNQ501
|
4.1
|
22.3
|
0.5
|
|
N
|
B:HIS142
|
4.2
|
23.4
|
1.0
|
|
C4
|
A:GNQ401
|
4.2
|
20.6
|
1.0
|
|
CG
|
B:PRO143
|
4.2
|
24.1
|
1.0
|
|
CA
|
B:HIS142
|
4.2
|
23.1
|
1.0
|
|
CB
|
B:PRO143
|
4.3
|
23.6
|
1.0
|
|
CG
|
B:PHE146
|
4.3
|
25.2
|
1.0
|
|
C
|
B:PRO143
|
4.4
|
24.2
|
1.0
|
|
F3
|
B:GNQ501
|
4.4
|
26.5
|
0.5
|
|
O
|
B:PRO143
|
4.7
|
23.6
|
1.0
|
|
CD2
|
B:PHE146
|
4.7
|
26.1
|
1.0
|
|
CG
|
A:ARG141
|
4.7
|
22.8
|
1.0
|
|
O1
|
B:GNQ501
|
4.8
|
24.2
|
0.5
|
|
O1
|
B:GNQ501
|
4.8
|
22.7
|
0.5
|
|
C6
|
A:GNQ401
|
4.8
|
22.1
|
1.0
|
|
C
|
B:ARG141
|
4.9
|
22.1
|
1.0
|
|
F2
|
B:GNQ501
|
4.9
|
29.6
|
0.5
|
|
N
|
B:PHE146
|
4.9
|
21.8
|
1.0
|
|
CA
|
B:PHE146
|
4.9
|
23.1
|
1.0
|
|
CA
|
A:ARG141
|
4.9
|
21.6
|
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 14:43:33 2024
|
