Fluorine in PDB 1usn: Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372
Enzymatic activity of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372
All present enzymatic activity of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372:
3.4.24.17;
Protein crystallography data
The structure of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372, PDB code: 1usn
was solved by
B.C.Finzel,
G.L.Bryant Junior,
E.T.Baldwin,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
10.00 /
1.80
|
Space group
|
H 3 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
72.120,
72.120,
192.060,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
n/a /
n/a
|
Other elements in 1usn:
The structure of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372
(pdb code 1usn). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the
Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372, PDB code: 1usn:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
Fluorine binding site 1 out
of 5 in 1usn
Go back to
Fluorine Binding Sites List in 1usn
Fluorine binding site 1 out
of 5 in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372
 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 the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F300
b:20.6
occ:1.00
|
F10
|
A:IN9300
|
0.0
|
20.6
|
1.0
|
C10
|
A:IN9300
|
1.4
|
19.7
|
1.0
|
C11
|
A:IN9300
|
2.3
|
21.6
|
1.0
|
C9
|
A:IN9300
|
2.4
|
21.3
|
1.0
|
F11
|
A:IN9300
|
2.7
|
20.5
|
1.0
|
C7
|
A:IN9300
|
2.8
|
19.8
|
1.0
|
N4
|
A:IN9300
|
3.2
|
15.9
|
1.0
|
CE2
|
A:TYR168
|
3.5
|
18.2
|
1.0
|
C12
|
A:IN9300
|
3.6
|
22.1
|
1.0
|
C3
|
A:IN9300
|
3.6
|
14.6
|
1.0
|
C5
|
A:IN9300
|
3.6
|
17.8
|
1.0
|
C8
|
A:IN9300
|
3.6
|
22.6
|
1.0
|
CZ
|
A:TYR168
|
3.7
|
17.1
|
1.0
|
N3
|
A:IN9300
|
3.8
|
15.5
|
1.0
|
O
|
A:ALA167
|
3.8
|
14.0
|
1.0
|
CD2
|
A:TYR168
|
3.8
|
17.5
|
1.0
|
OH
|
A:TYR168
|
4.1
|
19.3
|
1.0
|
C13
|
A:IN9300
|
4.1
|
23.4
|
1.0
|
CD2
|
A:TYR155
|
4.2
|
22.3
|
1.0
|
CE2
|
A:TYR155
|
4.2
|
24.3
|
1.0
|
CE1
|
A:TYR168
|
4.3
|
18.0
|
1.0
|
CB
|
A:HIS166
|
4.3
|
12.7
|
1.0
|
CG
|
A:HIS166
|
4.4
|
15.5
|
1.0
|
O1
|
A:IN9300
|
4.4
|
14.2
|
1.0
|
CG
|
A:TYR168
|
4.4
|
17.1
|
1.0
|
C
|
A:ALA167
|
4.6
|
13.5
|
1.0
|
CD1
|
A:TYR168
|
4.6
|
18.1
|
1.0
|
C6
|
A:IN9300
|
4.6
|
18.9
|
1.0
|
O2
|
A:IN9300
|
4.7
|
20.8
|
1.0
|
F12
|
A:IN9300
|
4.7
|
21.2
|
1.0
|
CD2
|
A:HIS166
|
4.8
|
14.8
|
1.0
|
C1
|
A:IN9300
|
4.8
|
15.0
|
1.0
|
F8
|
A:IN9300
|
4.8
|
22.2
|
1.0
|
CG
|
A:TYR155
|
4.9
|
22.8
|
1.0
|
N
|
A:ALA167
|
4.9
|
13.6
|
1.0
|
ND1
|
A:HIS166
|
4.9
|
16.2
|
1.0
|
|
Fluorine binding site 2 out
of 5 in 1usn
Go back to
Fluorine Binding Sites List in 1usn
Fluorine binding site 2 out
of 5 in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372
 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 the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F300
b:20.5
occ:1.00
|
F11
|
A:IN9300
|
0.0
|
20.5
|
1.0
|
C11
|
A:IN9300
|
1.4
|
21.6
|
1.0
|
C12
|
A:IN9300
|
2.3
|
22.1
|
1.0
|
C10
|
A:IN9300
|
2.4
|
19.7
|
1.0
|
F12
|
A:IN9300
|
2.7
|
21.2
|
1.0
|
F10
|
A:IN9300
|
2.7
|
20.6
|
1.0
|
O
|
A:HOH320
|
3.1
|
21.6
|
0.8
|
ND1
|
A:HIS166
|
3.1
|
16.2
|
1.0
|
CG
|
A:HIS166
|
3.3
|
15.5
|
1.0
|
CB
|
A:HIS166
|
3.5
|
12.7
|
1.0
|
CG
|
A:TYR155
|
3.5
|
22.8
|
1.0
|
C13
|
A:IN9300
|
3.6
|
23.4
|
1.0
|
C9
|
A:IN9300
|
3.6
|
21.3
|
1.0
|
CD2
|
A:TYR155
|
3.7
|
22.3
|
1.0
|
CB
|
A:TYR155
|
3.7
|
21.4
|
1.0
|
CE1
|
A:HIS166
|
3.8
|
14.4
|
1.0
|
CD1
|
A:TYR155
|
4.1
|
24.0
|
1.0
|
C8
|
A:IN9300
|
4.1
|
22.6
|
1.0
|
CD2
|
A:HIS166
|
4.2
|
14.8
|
1.0
|
CE2
|
A:TYR155
|
4.3
|
24.3
|
1.0
|
NE2
|
A:HIS166
|
4.4
|
14.3
|
1.0
|
CE1
|
A:TYR155
|
4.6
|
25.3
|
1.0
|
F13
|
A:IN9300
|
4.7
|
25.6
|
1.0
|
CZ
|
A:TYR155
|
4.7
|
24.7
|
1.0
|
C7
|
A:IN9300
|
4.9
|
19.8
|
1.0
|
CA
|
A:HIS166
|
5.0
|
13.1
|
1.0
|
N3
|
A:IN9300
|
5.0
|
15.5
|
1.0
|
OH
|
A:TYR168
|
5.0
|
19.3
|
1.0
|
|
Fluorine binding site 3 out
of 5 in 1usn
Go back to
Fluorine Binding Sites List in 1usn
Fluorine binding site 3 out
of 5 in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372
 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 the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F300
b:21.2
occ:1.00
|
F12
|
A:IN9300
|
0.0
|
21.2
|
1.0
|
C12
|
A:IN9300
|
1.4
|
22.1
|
1.0
|
C13
|
A:IN9300
|
2.4
|
23.4
|
1.0
|
C11
|
A:IN9300
|
2.4
|
21.6
|
1.0
|
F11
|
A:IN9300
|
2.7
|
20.5
|
1.0
|
F13
|
A:IN9300
|
2.7
|
25.6
|
1.0
|
CD1
|
A:TYR155
|
3.4
|
24.0
|
1.0
|
O
|
A:HOH320
|
3.5
|
21.6
|
0.8
|
C10
|
A:IN9300
|
3.6
|
19.7
|
1.0
|
C8
|
A:IN9300
|
3.6
|
22.6
|
1.0
|
CE1
|
A:TYR155
|
3.6
|
25.3
|
1.0
|
CG
|
A:TYR155
|
3.9
|
22.8
|
1.0
|
C9
|
A:IN9300
|
4.1
|
21.3
|
1.0
|
CZ
|
A:TYR155
|
4.3
|
24.7
|
1.0
|
CB
|
A:TYR155
|
4.4
|
21.4
|
1.0
|
CD2
|
A:TYR155
|
4.5
|
22.3
|
1.0
|
CE2
|
A:TYR155
|
4.6
|
24.3
|
1.0
|
F8
|
A:IN9300
|
4.7
|
22.2
|
1.0
|
F10
|
A:IN9300
|
4.7
|
20.6
|
1.0
|
|
Fluorine binding site 4 out
of 5 in 1usn
Go back to
Fluorine Binding Sites List in 1usn
Fluorine binding site 4 out
of 5 in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372
 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 the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F300
b:25.6
occ:1.00
|
F13
|
A:IN9300
|
0.0
|
25.6
|
1.0
|
C13
|
A:IN9300
|
1.4
|
23.4
|
1.0
|
C12
|
A:IN9300
|
2.4
|
22.1
|
1.0
|
C8
|
A:IN9300
|
2.4
|
22.6
|
1.0
|
F12
|
A:IN9300
|
2.7
|
21.2
|
1.0
|
F8
|
A:IN9300
|
2.7
|
22.2
|
1.0
|
C11
|
A:IN9300
|
3.6
|
21.6
|
1.0
|
C9
|
A:IN9300
|
3.6
|
21.3
|
1.0
|
CE1
|
A:TYR155
|
3.8
|
25.3
|
1.0
|
O
|
A:HOH380
|
3.9
|
28.2
|
0.8
|
CZ
|
A:TYR155
|
4.1
|
24.7
|
1.0
|
OH
|
A:TYR155
|
4.1
|
24.8
|
1.0
|
C10
|
A:IN9300
|
4.1
|
19.7
|
1.0
|
CD1
|
A:TYR155
|
4.6
|
24.0
|
1.0
|
F11
|
A:IN9300
|
4.7
|
20.5
|
1.0
|
C7
|
A:IN9300
|
4.9
|
19.8
|
1.0
|
CE2
|
A:TYR155
|
4.9
|
24.3
|
1.0
|
|
Fluorine binding site 5 out
of 5 in 1usn
Go back to
Fluorine Binding Sites List in 1usn
Fluorine binding site 5 out
of 5 in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372
 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 the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with Thiadiazole Inhibitor Pnu-142372 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F300
b:22.2
occ:1.00
|
F8
|
A:IN9300
|
0.0
|
22.2
|
1.0
|
C8
|
A:IN9300
|
1.4
|
22.6
|
1.0
|
C13
|
A:IN9300
|
2.4
|
23.4
|
1.0
|
C9
|
A:IN9300
|
2.4
|
21.3
|
1.0
|
F13
|
A:IN9300
|
2.7
|
25.6
|
1.0
|
C7
|
A:IN9300
|
2.9
|
19.8
|
1.0
|
O
|
A:HOH409
|
3.3
|
21.6
|
0.4
|
C5
|
A:IN9300
|
3.5
|
17.8
|
1.0
|
C12
|
A:IN9300
|
3.6
|
22.1
|
1.0
|
C10
|
A:IN9300
|
3.7
|
19.7
|
1.0
|
OH
|
A:TYR155
|
3.7
|
24.8
|
1.0
|
O
|
A:HOH380
|
4.1
|
28.2
|
0.8
|
C11
|
A:IN9300
|
4.1
|
21.6
|
1.0
|
O1
|
A:IN9300
|
4.3
|
14.2
|
1.0
|
CZ
|
A:TYR155
|
4.3
|
24.7
|
1.0
|
C6
|
A:IN9300
|
4.5
|
18.9
|
1.0
|
N4
|
A:IN9300
|
4.5
|
15.9
|
1.0
|
N5
|
A:IN9300
|
4.6
|
20.7
|
1.0
|
F12
|
A:IN9300
|
4.7
|
21.2
|
1.0
|
F10
|
A:IN9300
|
4.8
|
20.6
|
1.0
|
C3
|
A:IN9300
|
4.8
|
14.6
|
1.0
|
CE2
|
A:TYR155
|
4.8
|
24.3
|
1.0
|
CE1
|
A:TYR155
|
4.9
|
25.3
|
1.0
|
|
Reference:
B.C.Finzel,
E.T.Baldwin,
G.L.Bryant Jr.,
G.F.Hess,
J.W.Wilks,
C.M.Trepod,
J.E.Mott,
V.P.Marshall,
G.L.Petzold,
R.A.Poorman,
T.J.O'sullivan,
H.J.Schostarez,
M.A.Mitchell.
Structural Characterizations of Nonpeptidic Thiadiazole Inhibitors of Matrix Metalloproteinases Reveal the Basis For Stromelysin Selectivity. Protein Sci. V. 7 2118 1998.
ISSN: ISSN 0961-8368
PubMed: 9792098
Page generated: Wed Jul 31 13:03:05 2024
|