Fluorine in PDB 4zum: Crystal Structure of Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor
Protein crystallography data
The structure of Crystal Structure of Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor, PDB code: 4zum
was solved by
C.Decroos,
D.W.Christianson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
38.89 /
1.42
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
45.119,
121.351,
64.295,
90.00,
96.76,
90.00
|
R / Rfree (%)
|
13.3 /
15.3
|
Other elements in 4zum:
The structure of Crystal Structure of Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor
(pdb code 4zum). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor, PDB code: 4zum:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 4zum
Go back to
Fluorine Binding Sites List in 4zum
Fluorine binding site 1 out
of 6 in the Crystal Structure of Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor
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 Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F404
b:10.8
occ:1.00
|
F15
|
A:FKS404
|
0.0
|
10.8
|
1.0
|
C12
|
A:FKS404
|
1.3
|
10.7
|
1.0
|
F17
|
A:FKS404
|
2.1
|
12.3
|
1.0
|
F16
|
A:FKS404
|
2.2
|
10.9
|
1.0
|
C11
|
A:FKS404
|
2.3
|
9.0
|
1.0
|
O14
|
A:FKS404
|
2.8
|
7.2
|
1.0
|
C10
|
A:FKS404
|
2.8
|
10.3
|
1.0
|
SG
|
A:CYS169
|
3.1
|
6.5
|
1.0
|
CD2
|
A:HIS159
|
3.2
|
5.8
|
1.0
|
CD2
|
A:HIS158
|
3.2
|
6.6
|
1.0
|
O
|
A:GLY167
|
3.3
|
5.7
|
1.0
|
NE2
|
A:HIS158
|
3.4
|
6.9
|
1.0
|
O13
|
A:FKS404
|
3.5
|
7.2
|
1.0
|
NE2
|
A:HIS159
|
3.6
|
5.9
|
1.0
|
CG
|
A:PRO156
|
3.8
|
5.8
|
1.0
|
CB
|
A:PRO156
|
3.8
|
5.7
|
1.0
|
CG
|
A:HIS159
|
4.3
|
4.8
|
1.0
|
C9
|
A:FKS404
|
4.3
|
9.6
|
1.0
|
OE1
|
A:GLU320
|
4.4
|
6.7
|
1.0
|
OH
|
A:TYR323
|
4.5
|
8.4
|
1.0
|
C
|
A:GLY167
|
4.5
|
5.5
|
1.0
|
CG
|
A:HIS158
|
4.6
|
5.5
|
1.0
|
CE1
|
A:HIS158
|
4.7
|
5.6
|
1.0
|
N
|
A:HIS158
|
4.7
|
5.5
|
1.0
|
CE1
|
A:HIS159
|
4.8
|
6.0
|
1.0
|
ZN
|
A:ZN401
|
4.8
|
6.6
|
1.0
|
N
|
A:HIS159
|
4.8
|
5.9
|
1.0
|
N
|
A:GLY157
|
4.9
|
5.0
|
1.0
|
CB
|
A:CYS169
|
4.9
|
5.3
|
1.0
|
CB
|
A:TYR168
|
4.9
|
6.6
|
1.0
|
N
|
A:GLY321
|
4.9
|
6.3
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 4zum
Go back to
Fluorine Binding Sites List in 4zum
Fluorine binding site 2 out
of 6 in the Crystal Structure of Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor
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 Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F404
b:10.9
occ:1.00
|
F16
|
A:FKS404
|
0.0
|
10.9
|
1.0
|
C12
|
A:FKS404
|
1.3
|
10.7
|
1.0
|
F17
|
A:FKS404
|
2.1
|
12.3
|
1.0
|
F15
|
A:FKS404
|
2.2
|
10.8
|
1.0
|
C11
|
A:FKS404
|
2.3
|
9.0
|
1.0
|
O14
|
A:FKS404
|
2.7
|
7.2
|
1.0
|
O13
|
A:FKS404
|
2.8
|
7.2
|
1.0
|
OD2
|
A:ASP195
|
3.0
|
7.2
|
1.0
|
NE2
|
A:HIS158
|
3.0
|
6.9
|
1.0
|
N
|
A:GLY321
|
3.0
|
6.3
|
1.0
|
CD2
|
A:HIS158
|
3.3
|
6.6
|
1.0
|
CB
|
A:GLU320
|
3.4
|
5.2
|
1.0
|
CA
|
A:GLY321
|
3.6
|
6.7
|
1.0
|
C
|
A:GLU320
|
3.6
|
6.7
|
1.0
|
CG
|
A:ASP195
|
3.6
|
7.1
|
1.0
|
ZN
|
A:ZN401
|
3.6
|
6.6
|
1.0
|
C10
|
A:FKS404
|
3.7
|
10.3
|
1.0
|
CA
|
A:GLU320
|
3.8
|
6.4
|
1.0
|
OD1
|
A:ASP195
|
3.9
|
5.9
|
1.0
|
OE1
|
A:GLU320
|
3.9
|
6.7
|
1.0
|
CE1
|
A:HIS158
|
4.0
|
5.6
|
1.0
|
CB
|
A:PRO156
|
4.1
|
5.7
|
1.0
|
OH
|
A:TYR323
|
4.2
|
8.4
|
1.0
|
CG
|
A:HIS158
|
4.4
|
5.5
|
1.0
|
O
|
A:GLU320
|
4.5
|
7.3
|
1.0
|
CG
|
A:GLU320
|
4.5
|
6.0
|
1.0
|
CG
|
A:PRO156
|
4.5
|
5.8
|
1.0
|
CD
|
A:GLU320
|
4.6
|
7.1
|
1.0
|
CB
|
A:ASP195
|
4.6
|
5.6
|
1.0
|
NE2
|
A:HIS159
|
4.7
|
5.9
|
1.0
|
ND1
|
A:HIS158
|
4.7
|
5.6
|
1.0
|
CD2
|
A:HIS159
|
4.8
|
5.8
|
1.0
|
C9
|
A:FKS404
|
4.9
|
9.6
|
1.0
|
OD2
|
A:ASP284
|
4.9
|
6.6
|
1.0
|
SG
|
A:CYS169
|
5.0
|
6.5
|
1.0
|
C
|
A:GLY321
|
5.0
|
6.2
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 4zum
Go back to
Fluorine Binding Sites List in 4zum
Fluorine binding site 3 out
of 6 in the Crystal Structure of Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor
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 Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F404
b:12.3
occ:1.00
|
F17
|
A:FKS404
|
0.0
|
12.3
|
1.0
|
C12
|
A:FKS404
|
1.3
|
10.7
|
1.0
|
F15
|
A:FKS404
|
2.1
|
10.8
|
1.0
|
F16
|
A:FKS404
|
2.1
|
10.9
|
1.0
|
C11
|
A:FKS404
|
2.3
|
9.0
|
1.0
|
OH
|
A:TYR323
|
2.7
|
8.4
|
1.0
|
O13
|
A:FKS404
|
2.7
|
7.2
|
1.0
|
C10
|
A:FKS404
|
2.9
|
10.3
|
1.0
|
CG
|
A:PRO156
|
3.2
|
5.8
|
1.0
|
CB
|
A:PRO156
|
3.4
|
5.7
|
1.0
|
CA
|
A:GLY321
|
3.5
|
6.7
|
1.0
|
O14
|
A:FKS404
|
3.5
|
7.2
|
1.0
|
N
|
A:GLY321
|
3.6
|
6.3
|
1.0
|
C
|
A:GLU320
|
3.9
|
6.7
|
1.0
|
CZ
|
A:TYR323
|
4.0
|
7.5
|
1.0
|
CD2
|
A:TYR168
|
4.2
|
6.9
|
1.0
|
O
|
A:GLU320
|
4.2
|
7.3
|
1.0
|
O
|
A:GLY167
|
4.3
|
5.7
|
1.0
|
C9
|
A:FKS404
|
4.3
|
9.6
|
1.0
|
ZN
|
A:ZN401
|
4.5
|
6.6
|
1.0
|
CD
|
A:PRO156
|
4.5
|
6.4
|
1.0
|
OD2
|
A:ASP195
|
4.6
|
7.2
|
1.0
|
CA
|
A:GLU320
|
4.7
|
6.4
|
1.0
|
CB
|
A:TYR168
|
4.7
|
6.6
|
1.0
|
SG
|
A:CYS169
|
4.7
|
6.5
|
1.0
|
NE2
|
A:HIS158
|
4.8
|
6.9
|
1.0
|
CB
|
A:GLU320
|
4.8
|
5.2
|
1.0
|
CE1
|
A:TYR323
|
4.8
|
7.1
|
1.0
|
CE2
|
A:TYR323
|
4.9
|
8.2
|
1.0
|
CG
|
A:TYR168
|
4.9
|
6.5
|
1.0
|
CA
|
A:PRO156
|
4.9
|
5.9
|
1.0
|
CD2
|
A:HIS158
|
4.9
|
6.6
|
1.0
|
C
|
A:GLY321
|
5.0
|
6.2
|
1.0
|
CG
|
A:GLU28
|
5.0
|
8.2
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 4zum
Go back to
Fluorine Binding Sites List in 4zum
Fluorine binding site 4 out
of 6 in the Crystal Structure of Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor
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 Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F404
b:9.9
occ:1.00
|
F15
|
B:FKS404
|
0.0
|
9.9
|
1.0
|
C12
|
B:FKS404
|
1.3
|
9.6
|
1.0
|
F16
|
B:FKS404
|
2.1
|
10.2
|
1.0
|
F17
|
B:FKS404
|
2.1
|
12.0
|
1.0
|
C11
|
B:FKS404
|
2.3
|
7.7
|
1.0
|
O14
|
B:FKS404
|
2.8
|
7.5
|
1.0
|
C10
|
B:FKS404
|
2.8
|
8.8
|
1.0
|
SG
|
B:CYS169
|
3.2
|
6.3
|
1.0
|
CD2
|
B:HIS159
|
3.2
|
6.8
|
1.0
|
CD2
|
B:HIS158
|
3.2
|
6.3
|
1.0
|
O
|
B:GLY167
|
3.3
|
6.5
|
1.0
|
NE2
|
B:HIS158
|
3.4
|
6.0
|
1.0
|
O13
|
B:FKS404
|
3.5
|
6.7
|
1.0
|
NE2
|
B:HIS159
|
3.6
|
6.3
|
1.0
|
CG
|
B:PRO156
|
3.8
|
6.1
|
1.0
|
CB
|
B:PRO156
|
3.8
|
7.1
|
1.0
|
CG
|
B:HIS159
|
4.3
|
4.9
|
1.0
|
C9
|
B:FKS404
|
4.3
|
9.4
|
1.0
|
OE1
|
B:GLU320
|
4.4
|
6.3
|
1.0
|
OH
|
B:TYR323
|
4.5
|
8.2
|
1.0
|
CG
|
B:HIS158
|
4.5
|
5.3
|
1.0
|
C
|
B:GLY167
|
4.5
|
5.9
|
1.0
|
CE1
|
B:HIS158
|
4.7
|
5.4
|
1.0
|
N
|
B:HIS158
|
4.7
|
5.4
|
1.0
|
CE1
|
B:HIS159
|
4.7
|
6.0
|
1.0
|
ZN
|
B:ZN401
|
4.8
|
6.6
|
1.0
|
N
|
B:HIS159
|
4.9
|
5.9
|
1.0
|
N
|
B:GLY157
|
4.9
|
4.7
|
1.0
|
CB
|
B:CYS169
|
4.9
|
5.3
|
1.0
|
N
|
B:GLY321
|
4.9
|
5.7
|
1.0
|
CB
|
B:TYR168
|
4.9
|
6.8
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 4zum
Go back to
Fluorine Binding Sites List in 4zum
Fluorine binding site 5 out
of 6 in the Crystal Structure of Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor
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 Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F404
b:10.2
occ:1.00
|
F16
|
B:FKS404
|
0.0
|
10.2
|
1.0
|
C12
|
B:FKS404
|
1.3
|
9.6
|
1.0
|
F15
|
B:FKS404
|
2.1
|
9.9
|
1.0
|
F17
|
B:FKS404
|
2.1
|
12.0
|
1.0
|
C11
|
B:FKS404
|
2.3
|
7.7
|
1.0
|
O14
|
B:FKS404
|
2.7
|
7.5
|
1.0
|
O13
|
B:FKS404
|
2.8
|
6.7
|
1.0
|
NE2
|
B:HIS158
|
3.0
|
6.0
|
1.0
|
OD2
|
B:ASP195
|
3.0
|
6.5
|
1.0
|
N
|
B:GLY321
|
3.0
|
5.7
|
1.0
|
CD2
|
B:HIS158
|
3.3
|
6.3
|
1.0
|
CB
|
B:GLU320
|
3.4
|
5.1
|
1.0
|
CA
|
B:GLY321
|
3.6
|
6.5
|
1.0
|
C
|
B:GLU320
|
3.6
|
6.8
|
1.0
|
CG
|
B:ASP195
|
3.6
|
6.7
|
1.0
|
ZN
|
B:ZN401
|
3.6
|
6.6
|
1.0
|
C10
|
B:FKS404
|
3.7
|
8.8
|
1.0
|
CA
|
B:GLU320
|
3.8
|
5.9
|
1.0
|
OD1
|
B:ASP195
|
3.9
|
5.4
|
1.0
|
OE1
|
B:GLU320
|
3.9
|
6.3
|
1.0
|
CE1
|
B:HIS158
|
4.0
|
5.4
|
1.0
|
CB
|
B:PRO156
|
4.0
|
7.1
|
1.0
|
OH
|
B:TYR323
|
4.3
|
8.2
|
1.0
|
CG
|
B:HIS158
|
4.4
|
5.3
|
1.0
|
O
|
B:GLU320
|
4.5
|
6.8
|
1.0
|
CG
|
B:GLU320
|
4.5
|
5.8
|
1.0
|
CG
|
B:PRO156
|
4.5
|
6.1
|
1.0
|
CD
|
B:GLU320
|
4.6
|
7.0
|
1.0
|
NE2
|
B:HIS159
|
4.6
|
6.3
|
1.0
|
CB
|
B:ASP195
|
4.7
|
5.6
|
1.0
|
ND1
|
B:HIS158
|
4.7
|
6.0
|
1.0
|
CD2
|
B:HIS159
|
4.8
|
6.8
|
1.0
|
C9
|
B:FKS404
|
4.9
|
9.4
|
1.0
|
SG
|
B:CYS169
|
5.0
|
6.3
|
1.0
|
C
|
B:GLY321
|
5.0
|
6.1
|
1.0
|
OD2
|
B:ASP284
|
5.0
|
6.8
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 4zum
Go back to
Fluorine Binding Sites List in 4zum
Fluorine binding site 6 out
of 6 in the Crystal Structure of Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor
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 Acetylpolyamine Amidohydrolase From Mycoplana Ramosa in Complex with A Trifluoromethylketone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F404
b:12.0
occ:1.00
|
F17
|
B:FKS404
|
0.0
|
12.0
|
1.0
|
C12
|
B:FKS404
|
1.3
|
9.6
|
1.0
|
F16
|
B:FKS404
|
2.1
|
10.2
|
1.0
|
F15
|
B:FKS404
|
2.1
|
9.9
|
1.0
|
C11
|
B:FKS404
|
2.4
|
7.7
|
1.0
|
OH
|
B:TYR323
|
2.7
|
8.2
|
1.0
|
O13
|
B:FKS404
|
2.7
|
6.7
|
1.0
|
C10
|
B:FKS404
|
3.0
|
8.8
|
1.0
|
CG
|
B:PRO156
|
3.2
|
6.1
|
1.0
|
CB
|
B:PRO156
|
3.4
|
7.1
|
1.0
|
CA
|
B:GLY321
|
3.5
|
6.5
|
1.0
|
O14
|
B:FKS404
|
3.6
|
7.5
|
1.0
|
N
|
B:GLY321
|
3.6
|
5.7
|
1.0
|
C
|
B:GLU320
|
3.9
|
6.8
|
1.0
|
CZ
|
B:TYR323
|
4.0
|
7.3
|
1.0
|
O
|
B:GLU320
|
4.2
|
6.8
|
1.0
|
CD2
|
B:TYR168
|
4.3
|
6.8
|
1.0
|
O
|
B:GLY167
|
4.3
|
6.5
|
1.0
|
C9
|
B:FKS404
|
4.4
|
9.4
|
1.0
|
ZN
|
B:ZN401
|
4.5
|
6.6
|
1.0
|
CD
|
B:PRO156
|
4.5
|
6.4
|
1.0
|
OD2
|
B:ASP195
|
4.6
|
6.5
|
1.0
|
CA
|
B:GLU320
|
4.6
|
5.9
|
1.0
|
SG
|
B:CYS169
|
4.7
|
6.3
|
1.0
|
CB
|
B:TYR168
|
4.7
|
6.8
|
1.0
|
NE2
|
B:HIS158
|
4.8
|
6.0
|
1.0
|
CE2
|
B:TYR323
|
4.8
|
7.7
|
1.0
|
CB
|
B:GLU320
|
4.8
|
5.1
|
1.0
|
CE1
|
B:TYR323
|
4.9
|
7.0
|
1.0
|
CA
|
B:PRO156
|
4.9
|
5.8
|
1.0
|
CD2
|
B:HIS158
|
4.9
|
6.3
|
1.0
|
CG
|
B:TYR168
|
4.9
|
6.4
|
1.0
|
C
|
B:GLY321
|
5.0
|
6.1
|
1.0
|
|
Reference:
C.Decroos,
D.W.Christianson.
Design, Synthesis, and Evaluation of Polyamine Deacetylase Inhibitors, and High-Resolution Crystal Structures of Their Complexes with Acetylpolyamine Amidohydrolase. Biochemistry V. 54 4692 2015.
ISSN: ISSN 0006-2960
PubMed: 26200446
DOI: 10.1021/ACS.BIOCHEM.5B00536
Page generated: Thu Aug 1 07:27:41 2024
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