Fluorine in PDB 2qmf: Structure of Bace Bound to SCH735310
Enzymatic activity of Structure of Bace Bound to SCH735310
All present enzymatic activity of Structure of Bace Bound to SCH735310:
3.4.23.46;
Protein crystallography data
The structure of Structure of Bace Bound to SCH735310, PDB code: 2qmf
was solved by
C.O.Strickland,
U.Iserloh,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
20.00 /
1.75
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
86.648,
89.242,
130.962,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
20.9 /
23.9
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Structure of Bace Bound to SCH735310
(pdb code 2qmf). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Structure of Bace Bound to SCH735310, PDB code: 2qmf:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 2qmf
Go back to
Fluorine Binding Sites List in 2qmf
Fluorine binding site 1 out
of 4 in the Structure of Bace Bound to SCH735310
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structure of Bace Bound to SCH735310 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1
b:13.5
occ:1.00
|
F2
|
A:CS91
|
0.0
|
13.5
|
1.0
|
C22
|
A:CS91
|
1.3
|
14.7
|
1.0
|
C23
|
A:CS91
|
2.4
|
13.2
|
1.0
|
C21
|
A:CS91
|
2.4
|
10.4
|
1.0
|
CZ2
|
A:TRP176
|
3.4
|
11.8
|
1.0
|
C8
|
A:CS91
|
3.6
|
13.9
|
1.0
|
CD1
|
A:ILE171
|
3.6
|
16.1
|
1.0
|
C24
|
A:CS91
|
3.6
|
13.1
|
1.0
|
C19
|
A:CS91
|
3.7
|
10.2
|
1.0
|
CH2
|
A:TRP176
|
3.7
|
13.3
|
1.0
|
C13
|
A:CS91
|
3.8
|
18.1
|
1.0
|
CD2
|
A:LEU91
|
3.9
|
13.5
|
1.0
|
C12
|
A:CS91
|
4.0
|
17.9
|
1.0
|
C25
|
A:CS91
|
4.1
|
11.3
|
1.0
|
O
|
A:HOH918
|
4.2
|
13.0
|
1.0
|
N1
|
A:CS91
|
4.4
|
13.5
|
1.0
|
O
|
A:PHE169
|
4.4
|
13.6
|
1.0
|
CG1
|
A:ILE171
|
4.5
|
12.6
|
1.0
|
C9
|
A:CS91
|
4.5
|
14.7
|
1.0
|
CE2
|
A:TRP176
|
4.6
|
14.2
|
1.0
|
F1
|
A:CS91
|
4.7
|
19.1
|
1.0
|
C11
|
A:CS91
|
4.8
|
13.0
|
1.0
|
O
|
A:GLY291
|
4.8
|
8.7
|
1.0
|
C17
|
A:CS91
|
4.9
|
7.8
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 2qmf
Go back to
Fluorine Binding Sites List in 2qmf
Fluorine binding site 2 out
of 4 in the Structure of Bace Bound to SCH735310
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structure of Bace Bound to SCH735310 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1
b:19.1
occ:1.00
|
F1
|
A:CS91
|
0.0
|
19.1
|
1.0
|
C24
|
A:CS91
|
1.3
|
13.1
|
1.0
|
C23
|
A:CS91
|
2.4
|
13.2
|
1.0
|
C25
|
A:CS91
|
2.4
|
11.3
|
1.0
|
N
|
A:GLY135
|
3.2
|
24.9
|
1.0
|
CD1
|
A:PHE169
|
3.2
|
11.8
|
1.0
|
CG
|
A:GLN134
|
3.5
|
26.6
|
1.0
|
CA
|
A:GLY135
|
3.6
|
19.4
|
1.0
|
C22
|
A:CS91
|
3.6
|
14.7
|
1.0
|
C19
|
A:CS91
|
3.7
|
10.2
|
1.0
|
CA
|
A:PHE169
|
3.8
|
11.5
|
1.0
|
O
|
A:LYS168
|
3.8
|
15.7
|
1.0
|
CB
|
A:GLN134
|
3.8
|
26.5
|
1.0
|
C
|
A:GLY135
|
3.9
|
16.1
|
1.0
|
CE1
|
A:PHE169
|
4.0
|
12.5
|
1.0
|
CD2
|
A:TYR132
|
4.0
|
12.2
|
1.0
|
O
|
A:GLY135
|
4.1
|
15.8
|
1.0
|
C21
|
A:CS91
|
4.1
|
10.4
|
1.0
|
C
|
A:GLN134
|
4.2
|
28.0
|
1.0
|
O
|
A:HOH918
|
4.2
|
13.0
|
1.0
|
CG
|
A:PHE169
|
4.2
|
10.9
|
1.0
|
CB
|
A:PHE169
|
4.2
|
10.5
|
1.0
|
CB
|
A:TYR132
|
4.3
|
9.2
|
1.0
|
O
|
A:PHE169
|
4.4
|
13.6
|
1.0
|
CG
|
A:TYR132
|
4.4
|
10.9
|
1.0
|
CA
|
A:GLN134
|
4.5
|
23.9
|
1.0
|
N
|
A:LYS136
|
4.6
|
14.5
|
1.0
|
C
|
A:PHE169
|
4.6
|
11.2
|
1.0
|
C
|
A:LYS168
|
4.6
|
18.7
|
1.0
|
N
|
A:PHE169
|
4.7
|
14.2
|
1.0
|
F2
|
A:CS91
|
4.7
|
13.5
|
1.0
|
CE2
|
A:TYR132
|
4.7
|
12.5
|
1.0
|
CD
|
A:GLN134
|
4.9
|
31.8
|
1.0
|
C17
|
A:CS91
|
4.9
|
7.8
|
1.0
|
O2
|
A:CS91
|
5.0
|
9.3
|
1.0
|
N
|
A:GLN134
|
5.0
|
20.0
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 2qmf
Go back to
Fluorine Binding Sites List in 2qmf
Fluorine binding site 3 out
of 4 in the Structure of Bace Bound to SCH735310
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structure of Bace Bound to SCH735310 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1
b:11.9
occ:1.00
|
F2
|
B:CS91
|
0.0
|
11.9
|
1.0
|
C22
|
B:CS91
|
1.3
|
11.2
|
1.0
|
C21
|
B:CS91
|
2.4
|
10.8
|
1.0
|
C23
|
B:CS91
|
2.4
|
9.9
|
1.0
|
CZ2
|
B:TRP176
|
3.4
|
11.7
|
1.0
|
C8
|
B:CS91
|
3.5
|
13.7
|
1.0
|
CD1
|
B:ILE171
|
3.6
|
16.0
|
1.0
|
C24
|
B:CS91
|
3.6
|
13.0
|
1.0
|
C19
|
B:CS91
|
3.7
|
10.2
|
1.0
|
CH2
|
B:TRP176
|
3.7
|
12.7
|
1.0
|
C12
|
B:CS91
|
4.0
|
18.5
|
1.0
|
CD2
|
B:LEU91
|
4.0
|
11.9
|
1.0
|
C13
|
B:CS91
|
4.1
|
16.1
|
1.0
|
C25
|
B:CS91
|
4.2
|
10.8
|
1.0
|
O
|
B:HOH890
|
4.2
|
17.6
|
1.0
|
O
|
B:PHE169
|
4.3
|
13.0
|
1.0
|
C9
|
B:CS91
|
4.3
|
16.9
|
1.0
|
CG1
|
B:ILE171
|
4.3
|
15.4
|
1.0
|
N1
|
B:CS91
|
4.4
|
11.4
|
1.0
|
CE2
|
B:TRP176
|
4.6
|
12.2
|
1.0
|
C11
|
B:CS91
|
4.7
|
12.3
|
1.0
|
F1
|
B:CS91
|
4.7
|
16.9
|
1.0
|
O
|
B:GLY291
|
4.8
|
9.1
|
1.0
|
C17
|
B:CS91
|
4.9
|
9.2
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 2qmf
Go back to
Fluorine Binding Sites List in 2qmf
Fluorine binding site 4 out
of 4 in the Structure of Bace Bound to SCH735310
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Structure of Bace Bound to SCH735310 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1
b:16.9
occ:1.00
|
F1
|
B:CS91
|
0.0
|
16.9
|
1.0
|
C24
|
B:CS91
|
1.3
|
13.0
|
1.0
|
C23
|
B:CS91
|
2.4
|
9.9
|
1.0
|
C25
|
B:CS91
|
2.4
|
10.8
|
1.0
|
N
|
B:GLY135
|
3.2
|
20.4
|
1.0
|
CD1
|
B:PHE169
|
3.3
|
13.2
|
1.0
|
CG
|
B:GLN134
|
3.6
|
22.9
|
1.0
|
CA
|
B:GLY135
|
3.6
|
17.2
|
1.0
|
C22
|
B:CS91
|
3.6
|
11.2
|
1.0
|
C19
|
B:CS91
|
3.7
|
10.2
|
1.0
|
O
|
B:LYS168
|
3.7
|
12.0
|
1.0
|
C
|
B:GLY135
|
3.8
|
12.8
|
1.0
|
CA
|
B:PHE169
|
3.8
|
11.6
|
1.0
|
CB
|
B:GLN134
|
3.8
|
25.3
|
1.0
|
O
|
B:GLY135
|
3.9
|
12.5
|
1.0
|
CD2
|
B:TYR132
|
4.0
|
12.6
|
1.0
|
CE1
|
B:PHE169
|
4.1
|
12.9
|
1.0
|
C
|
B:GLN134
|
4.1
|
25.5
|
1.0
|
C21
|
B:CS91
|
4.2
|
10.8
|
1.0
|
CG
|
B:PHE169
|
4.2
|
10.6
|
1.0
|
CB
|
B:TYR132
|
4.3
|
12.1
|
1.0
|
CB
|
B:PHE169
|
4.3
|
11.4
|
1.0
|
O
|
B:PHE169
|
4.3
|
13.0
|
1.0
|
O
|
B:HOH890
|
4.4
|
17.6
|
1.0
|
CG
|
B:TYR132
|
4.4
|
12.4
|
1.0
|
N
|
B:LYS136
|
4.5
|
13.3
|
1.0
|
CA
|
B:GLN134
|
4.5
|
25.6
|
1.0
|
C
|
B:PHE169
|
4.6
|
12.8
|
1.0
|
C
|
B:LYS168
|
4.6
|
16.7
|
1.0
|
N
|
B:PHE169
|
4.7
|
12.9
|
1.0
|
F2
|
B:CS91
|
4.7
|
11.9
|
1.0
|
CE2
|
B:TYR132
|
4.8
|
10.9
|
1.0
|
N
|
B:GLN134
|
4.9
|
17.8
|
1.0
|
C17
|
B:CS91
|
4.9
|
9.2
|
1.0
|
CD
|
B:GLN134
|
4.9
|
28.4
|
1.0
|
O2
|
B:CS91
|
5.0
|
10.4
|
1.0
|
|
Reference:
U.Iserloh,
Y.Wu,
J.N.Cumming,
J.Pan,
L.Y.Wang,
A.W.Stamford,
M.E.Kennedy,
R.Kuvelkar,
X.Chen,
E.M.Parker,
C.Strickland,
J.Voigt.
Potent Pyrrolidine- and Piperidine-Based Bace-1 Inhibitors. Bioorg.Med.Chem.Lett. V. 18 414 2008.
ISSN: ISSN 0960-894X
PubMed: 18023580
DOI: 10.1016/J.BMCL.2007.10.116
Page generated: Wed Jul 31 15:49:02 2024
|