Fluorine in PDB 1ele: Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors
Enzymatic activity of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors
All present enzymatic activity of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors:
3.4.21.36;
Protein crystallography data
The structure of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors, PDB code: 1ele
was solved by
C.Mattos,
G.A.Petsko,
D.Ringe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
10.00 /
2.00
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
52.400,
57.600,
75.300,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
17.1 /
n/a
|
Other elements in 1ele:
The structure of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors
(pdb code 1ele). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors, PDB code: 1ele:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 1ele
Go back to
Fluorine Binding Sites List in 1ele
Fluorine binding site 1 out
of 6 in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F256
b:46.9
occ:1.00
|
F1
|
E:0QN256
|
0.0
|
46.9
|
1.0
|
C2
|
E:0QN256
|
1.4
|
47.2
|
1.0
|
F2
|
E:0QN256
|
2.1
|
49.0
|
1.0
|
F3
|
E:0QN256
|
2.2
|
47.5
|
1.0
|
C1
|
E:0QN256
|
2.5
|
48.0
|
1.0
|
OG
|
E:SER203
|
2.8
|
16.2
|
1.0
|
N
|
E:0QN256
|
2.8
|
48.0
|
1.0
|
O
|
E:SER222
|
3.1
|
8.6
|
1.0
|
C
|
E:SER222
|
3.2
|
7.9
|
1.0
|
CG2
|
E:THR221
|
3.3
|
2.0
|
1.0
|
N
|
E:PHE223
|
3.5
|
6.1
|
1.0
|
O
|
E:0QN256
|
3.6
|
47.5
|
1.0
|
CA
|
E:PHE223
|
3.7
|
7.5
|
1.0
|
CA
|
E:SER203
|
3.7
|
6.0
|
1.0
|
N
|
E:SER222
|
3.7
|
5.1
|
1.0
|
CB
|
E:SER203
|
3.7
|
9.6
|
1.0
|
CA
|
E:SER222
|
3.8
|
7.9
|
1.0
|
C
|
E:THR221
|
4.0
|
4.8
|
1.0
|
N
|
E:SER203
|
4.0
|
11.5
|
1.0
|
CA
|
E:0QN256
|
4.2
|
46.4
|
1.0
|
O
|
E:THR221
|
4.2
|
2.0
|
1.0
|
CB
|
E:THR221
|
4.2
|
2.0
|
1.0
|
C
|
E:PHE223
|
4.3
|
8.7
|
1.0
|
CE1
|
E:HIS60
|
4.4
|
17.7
|
1.0
|
O
|
E:HOH300
|
4.7
|
25.4
|
1.0
|
CA
|
E:THR221
|
4.7
|
3.6
|
1.0
|
N
|
E:VAL224
|
4.7
|
9.5
|
1.0
|
CB
|
E:0QN256
|
4.7
|
45.1
|
1.0
|
NE2
|
E:HIS60
|
4.8
|
16.7
|
1.0
|
O1
|
E:0QN256
|
4.8
|
42.9
|
1.0
|
O
|
E:PHE223
|
4.8
|
6.8
|
1.0
|
C
|
E:ASP202
|
4.9
|
8.2
|
1.0
|
CB
|
E:PHE223
|
5.0
|
8.5
|
1.0
|
C
|
E:0QN256
|
5.0
|
45.9
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 1ele
Go back to
Fluorine Binding Sites List in 1ele
Fluorine binding site 2 out
of 6 in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F256
b:49.0
occ:1.00
|
F2
|
E:0QN256
|
0.0
|
49.0
|
1.0
|
C2
|
E:0QN256
|
1.3
|
47.2
|
1.0
|
F1
|
E:0QN256
|
2.1
|
46.9
|
1.0
|
F3
|
E:0QN256
|
2.1
|
47.5
|
1.0
|
C1
|
E:0QN256
|
2.4
|
48.0
|
1.0
|
OG
|
E:SER203
|
2.9
|
16.2
|
1.0
|
O
|
E:CYS199
|
2.9
|
2.0
|
1.0
|
O
|
E:0QN256
|
3.0
|
47.5
|
1.0
|
N
|
E:SER203
|
3.2
|
11.5
|
1.0
|
C
|
E:CYS199
|
3.4
|
4.1
|
1.0
|
N
|
E:0QN256
|
3.5
|
48.0
|
1.0
|
CA
|
E:SER203
|
3.7
|
6.0
|
1.0
|
N
|
E:GLN200
|
3.8
|
6.4
|
1.0
|
O
|
E:HOH300
|
3.8
|
25.4
|
1.0
|
CA
|
E:GLN200
|
3.9
|
8.2
|
1.0
|
CB
|
E:SER203
|
3.9
|
9.6
|
1.0
|
CG2
|
E:THR221
|
3.9
|
2.0
|
1.0
|
C
|
E:ASP202
|
4.0
|
8.2
|
1.0
|
N
|
E:ASP202
|
4.1
|
4.5
|
1.0
|
CB
|
E:ASP202
|
4.2
|
2.2
|
1.0
|
N
|
E:CYS199
|
4.2
|
3.8
|
1.0
|
CA
|
E:CYS199
|
4.2
|
4.2
|
1.0
|
CA
|
E:ASP202
|
4.3
|
6.4
|
1.0
|
N
|
E:GLY201
|
4.3
|
4.2
|
1.0
|
C
|
E:GLN200
|
4.4
|
6.3
|
1.0
|
CA
|
E:0QN256
|
4.7
|
46.4
|
1.0
|
C
|
E:GLY198
|
4.9
|
3.0
|
1.0
|
CB
|
E:THR221
|
4.9
|
2.0
|
1.0
|
O
|
E:ASP202
|
4.9
|
9.7
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 1ele
Go back to
Fluorine Binding Sites List in 1ele
Fluorine binding site 3 out
of 6 in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F256
b:47.5
occ:1.00
|
F3
|
E:0QN256
|
0.0
|
47.5
|
1.0
|
C2
|
E:0QN256
|
1.3
|
47.2
|
1.0
|
F2
|
E:0QN256
|
2.1
|
49.0
|
1.0
|
F1
|
E:0QN256
|
2.2
|
46.9
|
1.0
|
C1
|
E:0QN256
|
2.4
|
48.0
|
1.0
|
O
|
E:0QN256
|
2.9
|
47.5
|
1.0
|
CG1
|
E:VAL224
|
3.3
|
8.8
|
1.0
|
N
|
E:0QN256
|
3.4
|
48.0
|
1.0
|
CG2
|
E:VAL224
|
3.6
|
12.5
|
1.0
|
N
|
E:VAL224
|
3.7
|
9.5
|
1.0
|
C
|
E:PHE223
|
3.7
|
8.7
|
1.0
|
CA
|
E:PHE223
|
3.9
|
7.5
|
1.0
|
CG2
|
E:THR221
|
3.9
|
2.0
|
1.0
|
CB
|
E:VAL224
|
3.9
|
10.7
|
1.0
|
C
|
E:CYS199
|
4.1
|
4.1
|
1.0
|
O
|
E:CYS199
|
4.2
|
2.0
|
1.0
|
N
|
E:PHE223
|
4.2
|
6.1
|
1.0
|
O
|
E:PHE223
|
4.2
|
6.8
|
1.0
|
N
|
E:CYS199
|
4.2
|
3.8
|
1.0
|
CA
|
E:CYS199
|
4.2
|
4.2
|
1.0
|
CA
|
E:VAL224
|
4.4
|
11.2
|
1.0
|
OG
|
E:SER203
|
4.4
|
16.2
|
1.0
|
C
|
E:GLY198
|
4.4
|
3.0
|
1.0
|
O1
|
E:0QN256
|
4.5
|
42.9
|
1.0
|
C
|
E:SER222
|
4.5
|
7.9
|
1.0
|
O
|
E:GLY198
|
4.6
|
6.1
|
1.0
|
CG2
|
E:THR236
|
4.6
|
2.1
|
1.0
|
N
|
E:GLN200
|
4.6
|
6.4
|
1.0
|
CA
|
E:0QN256
|
4.7
|
46.4
|
1.0
|
O
|
E:SER222
|
4.7
|
8.6
|
1.0
|
C
|
E:0QN256
|
4.9
|
45.9
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 1ele
Go back to
Fluorine Binding Sites List in 1ele
Fluorine binding site 4 out
of 6 in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F256
b:47.6
occ:1.00
|
F11
|
E:0QN256
|
0.0
|
47.6
|
1.0
|
C7
|
E:0QN256
|
1.4
|
48.7
|
1.0
|
F21
|
E:0QN256
|
2.2
|
50.4
|
1.0
|
F31
|
E:0QN256
|
2.2
|
49.1
|
1.0
|
C4
|
E:0QN256
|
2.6
|
47.7
|
1.0
|
C5
|
E:0QN256
|
3.0
|
46.8
|
1.0
|
NH2
|
E:ARG226
|
3.4
|
29.9
|
0.6
|
C31
|
E:0QN256
|
3.8
|
46.5
|
1.0
|
CZ
|
E:ARG226
|
4.3
|
29.4
|
0.6
|
C6
|
E:0QN256
|
4.3
|
47.3
|
1.0
|
CB
|
E:ALA104
|
4.6
|
8.3
|
1.0
|
CG2
|
E:VAL103
|
4.7
|
18.8
|
1.0
|
NE
|
E:ARG226
|
4.7
|
30.8
|
0.6
|
C21
|
E:0QN256
|
4.9
|
48.0
|
1.0
|
N
|
E:ALA104
|
5.0
|
7.9
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 1ele
Go back to
Fluorine Binding Sites List in 1ele
Fluorine binding site 5 out
of 6 in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F256
b:50.4
occ:1.00
|
F21
|
E:0QN256
|
0.0
|
50.4
|
1.0
|
C7
|
E:0QN256
|
1.3
|
48.7
|
1.0
|
F31
|
E:0QN256
|
2.1
|
49.1
|
1.0
|
F11
|
E:0QN256
|
2.2
|
47.6
|
1.0
|
C4
|
E:0QN256
|
2.4
|
47.7
|
1.0
|
C31
|
E:0QN256
|
2.9
|
46.5
|
1.0
|
CB
|
E:ALA104
|
3.3
|
8.3
|
1.0
|
C5
|
E:0QN256
|
3.5
|
46.8
|
1.0
|
N
|
E:ALA104
|
3.9
|
7.9
|
1.0
|
CG2
|
E:THR182
|
3.9
|
17.1
|
1.0
|
CG2
|
E:VAL103
|
4.0
|
18.8
|
1.0
|
CA
|
E:ALA104
|
4.0
|
9.0
|
1.0
|
C21
|
E:0QN256
|
4.2
|
48.0
|
1.0
|
C6
|
E:0QN256
|
4.6
|
47.3
|
1.0
|
CE2
|
E:PHE223
|
4.7
|
9.0
|
1.0
|
C
|
E:VAL103
|
4.9
|
14.3
|
1.0
|
CZ
|
E:PHE223
|
4.9
|
5.4
|
1.0
|
C11
|
E:0QN256
|
4.9
|
48.5
|
1.0
|
CB
|
E:VAL103
|
4.9
|
19.4
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 1ele
Go back to
Fluorine Binding Sites List in 1ele
Fluorine binding site 6 out
of 6 in the Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F256
b:49.1
occ:1.00
|
F31
|
E:0QN256
|
0.0
|
49.1
|
1.0
|
C7
|
E:0QN256
|
1.3
|
48.7
|
1.0
|
F21
|
E:0QN256
|
2.1
|
50.4
|
1.0
|
F11
|
E:0QN256
|
2.2
|
47.6
|
1.0
|
C4
|
E:0QN256
|
2.4
|
47.7
|
1.0
|
C31
|
E:0QN256
|
3.0
|
46.5
|
1.0
|
C5
|
E:0QN256
|
3.5
|
46.8
|
1.0
|
NH2
|
E:ARG226
|
3.5
|
29.9
|
0.6
|
CZ
|
E:ARG226
|
3.8
|
29.4
|
0.6
|
CG2
|
E:THR182
|
4.0
|
17.1
|
1.0
|
NH1
|
E:ARG226
|
4.2
|
27.7
|
0.6
|
C21
|
E:0QN256
|
4.3
|
48.0
|
1.0
|
NE
|
E:ARG226
|
4.3
|
30.8
|
0.6
|
OG1
|
E:THR182
|
4.6
|
12.6
|
1.0
|
C6
|
E:0QN256
|
4.7
|
47.3
|
1.0
|
CB
|
E:ALA104
|
4.7
|
8.3
|
1.0
|
CB
|
E:THR182
|
5.0
|
17.3
|
1.0
|
|
Reference:
C.Mattos,
D.A.Giammona,
G.A.Petsko,
D.Ringe.
Structural Analysis of the Active Site of Porcine Pancreatic Elastase Based on the X-Ray Crystal Structures of Complexes with Trifluoroacetyl-Dipeptide-Anilide Inhibitors. Biochemistry V. 34 3193 1995.
ISSN: ISSN 0006-2960
PubMed: 7880814
DOI: 10.1021/BI00010A008
Page generated: Wed Jul 31 11:12:39 2024
|