Fluorine in PDB 7b0z: Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One
Enzymatic activity of Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One
All present enzymatic activity of Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One:
1.4.3.4;
Protein crystallography data
The structure of Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One, PDB code: 7b0z
was solved by
L.G.Iacovino,
C.Binda,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
47.30 /
2.10
|
Space group
|
C 2 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
131.383,
221.961,
86.109,
90,
90,
90
|
R / Rfree (%)
|
16.1 /
18.8
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One
(pdb code 7b0z). 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 Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One, PDB code: 7b0z:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7b0z
Go back to
Fluorine Binding Sites List in 7b0z
Fluorine binding site 1 out
of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One
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 Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:46.4
occ:1.00
|
FAS
|
A:SK5602
|
0.0
|
46.4
|
1.0
|
CAQ
|
A:SK5602
|
1.2
|
36.7
|
1.0
|
FAR
|
A:SK5602
|
2.0
|
38.1
|
1.0
|
FAT
|
A:SK5602
|
2.1
|
41.1
|
1.0
|
CAM
|
A:SK5602
|
2.2
|
31.1
|
1.0
|
CAN
|
A:SK5602
|
3.0
|
30.4
|
1.0
|
CAL
|
A:SK5602
|
3.1
|
30.2
|
1.0
|
CZ
|
A:TYR398
|
3.1
|
14.4
|
1.0
|
CE1
|
A:TYR398
|
3.4
|
15.1
|
1.0
|
OH
|
A:TYR398
|
3.4
|
14.7
|
1.0
|
CE2
|
A:TYR398
|
3.5
|
13.9
|
1.0
|
N5
|
A:FAD601
|
3.5
|
14.7
|
1.0
|
CZ
|
A:PHE343
|
3.8
|
16.6
|
1.0
|
CD1
|
A:TYR398
|
3.9
|
15.8
|
1.0
|
CE2
|
A:PHE343
|
3.9
|
17.3
|
1.0
|
CD2
|
A:TYR398
|
4.0
|
15.0
|
1.0
|
C4X
|
A:FAD601
|
4.0
|
14.6
|
1.0
|
O4
|
A:FAD601
|
4.1
|
13.4
|
1.0
|
CG
|
A:TYR398
|
4.2
|
15.1
|
1.0
|
C5X
|
A:FAD601
|
4.2
|
15.1
|
1.0
|
C4
|
A:FAD601
|
4.2
|
15.1
|
1.0
|
CAO
|
A:SK5602
|
4.3
|
31.6
|
1.0
|
O
|
A:HOH894
|
4.3
|
19.5
|
1.0
|
CAK
|
A:SK5602
|
4.3
|
30.9
|
1.0
|
C6
|
A:FAD601
|
4.5
|
15.0
|
1.0
|
CE1
|
A:PHE343
|
4.7
|
16.4
|
1.0
|
CAJ
|
A:SK5602
|
4.8
|
30.0
|
1.0
|
C10
|
A:FAD601
|
5.0
|
15.1
|
1.0
|
CD2
|
A:PHE343
|
5.0
|
18.1
|
1.0
|
O
|
A:LEU171
|
5.0
|
15.3
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7b0z
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Fluorine Binding Sites List in 7b0z
Fluorine binding site 2 out
of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One
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 Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:41.1
occ:1.00
|
FAT
|
A:SK5602
|
0.0
|
41.1
|
1.0
|
CAQ
|
A:SK5602
|
1.4
|
36.7
|
1.0
|
FAS
|
A:SK5602
|
2.1
|
46.4
|
1.0
|
FAR
|
A:SK5602
|
2.3
|
38.1
|
1.0
|
CAM
|
A:SK5602
|
2.4
|
31.1
|
1.0
|
CAN
|
A:SK5602
|
2.7
|
30.4
|
1.0
|
C4
|
A:FAD601
|
3.2
|
15.1
|
1.0
|
O4
|
A:FAD601
|
3.4
|
13.4
|
1.0
|
C4X
|
A:FAD601
|
3.4
|
14.6
|
1.0
|
N5
|
A:FAD601
|
3.6
|
14.7
|
1.0
|
CAL
|
A:SK5602
|
3.7
|
30.2
|
1.0
|
CE2
|
A:TYR435
|
3.7
|
13.5
|
1.0
|
N3
|
A:FAD601
|
3.8
|
15.8
|
1.0
|
CAO
|
A:SK5602
|
4.0
|
31.6
|
1.0
|
OE1
|
A:GLN206
|
4.1
|
16.9
|
1.0
|
C10
|
A:FAD601
|
4.1
|
15.1
|
1.0
|
CD2
|
A:TYR435
|
4.3
|
14.5
|
1.0
|
CZ
|
A:TYR435
|
4.3
|
13.8
|
1.0
|
O
|
A:HOH816
|
4.4
|
17.4
|
1.0
|
C2
|
A:FAD601
|
4.5
|
16.0
|
1.0
|
OH
|
A:TYR435
|
4.5
|
15.3
|
1.0
|
N1
|
A:FAD601
|
4.5
|
15.7
|
1.0
|
CE2
|
A:TYR398
|
4.6
|
13.9
|
1.0
|
C5X
|
A:FAD601
|
4.6
|
15.1
|
1.0
|
CD2
|
A:TYR398
|
4.6
|
15.0
|
1.0
|
CAK
|
A:SK5602
|
4.8
|
30.9
|
1.0
|
CZ
|
A:TYR398
|
4.8
|
14.4
|
1.0
|
O
|
A:HOH810
|
4.8
|
16.4
|
1.0
|
CD2
|
A:TYR60
|
4.8
|
15.3
|
1.0
|
O
|
A:HOH767
|
4.9
|
13.4
|
1.0
|
N10
|
A:FAD601
|
4.9
|
14.8
|
1.0
|
CG
|
A:TYR398
|
4.9
|
15.1
|
1.0
|
CAJ
|
A:SK5602
|
4.9
|
30.0
|
1.0
|
O
|
A:HOH894
|
5.0
|
19.5
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7b0z
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Fluorine Binding Sites List in 7b0z
Fluorine binding site 3 out
of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One
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 Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:38.1
occ:1.00
|
FAR
|
A:SK5602
|
0.0
|
38.1
|
1.0
|
CAQ
|
A:SK5602
|
1.3
|
36.7
|
1.0
|
FAS
|
A:SK5602
|
2.0
|
46.4
|
1.0
|
CAM
|
A:SK5602
|
2.3
|
31.1
|
1.0
|
FAT
|
A:SK5602
|
2.3
|
41.1
|
1.0
|
CAL
|
A:SK5602
|
2.8
|
30.2
|
1.0
|
CD2
|
A:TYR60
|
3.2
|
15.3
|
1.0
|
O4
|
A:FAD601
|
3.2
|
13.4
|
1.0
|
CAN
|
A:SK5602
|
3.5
|
30.4
|
1.0
|
CE2
|
A:TYR60
|
3.7
|
14.9
|
1.0
|
O
|
A:HOH894
|
3.8
|
19.5
|
1.0
|
C4
|
A:FAD601
|
3.8
|
15.1
|
1.0
|
N5
|
A:FAD601
|
3.9
|
14.7
|
1.0
|
CZ
|
A:PHE343
|
4.0
|
16.6
|
1.0
|
OE1
|
A:GLN206
|
4.0
|
16.9
|
1.0
|
CE2
|
A:PHE343
|
4.0
|
17.3
|
1.0
|
CAK
|
A:SK5602
|
4.1
|
30.9
|
1.0
|
C4X
|
A:FAD601
|
4.2
|
14.6
|
1.0
|
CG
|
A:TYR60
|
4.2
|
15.2
|
1.0
|
CG
|
A:GLN206
|
4.3
|
17.7
|
1.0
|
CD
|
A:GLN206
|
4.5
|
18.4
|
1.0
|
CB
|
A:TYR60
|
4.6
|
15.6
|
1.0
|
CAO
|
A:SK5602
|
4.6
|
31.6
|
1.0
|
N3
|
A:FAD601
|
4.8
|
15.8
|
1.0
|
CAJ
|
A:SK5602
|
4.9
|
30.0
|
1.0
|
CZ
|
A:TYR398
|
5.0
|
14.4
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 7b0z
Go back to
Fluorine Binding Sites List in 7b0z
Fluorine binding site 4 out
of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One
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 Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F602
b:43.3
occ:1.00
|
FAS
|
B:SK5602
|
0.0
|
43.3
|
1.0
|
CAQ
|
B:SK5602
|
1.3
|
39.9
|
1.0
|
FAR
|
B:SK5602
|
2.3
|
40.3
|
1.0
|
FAT
|
B:SK5602
|
2.3
|
51.1
|
1.0
|
CAM
|
B:SK5602
|
2.4
|
33.7
|
1.0
|
CAN
|
B:SK5602
|
2.9
|
31.7
|
1.0
|
CE2
|
B:TYR398
|
3.3
|
14.0
|
1.0
|
N5
|
B:FAD601
|
3.3
|
15.5
|
1.0
|
CZ
|
B:TYR398
|
3.4
|
14.0
|
1.0
|
CAL
|
B:SK5602
|
3.5
|
32.6
|
1.0
|
C4X
|
B:FAD601
|
3.7
|
14.4
|
1.0
|
CE1
|
B:TYR398
|
3.7
|
13.3
|
1.0
|
CD2
|
B:TYR398
|
3.7
|
13.7
|
1.0
|
OH
|
B:TYR398
|
3.8
|
13.7
|
1.0
|
C4
|
B:FAD601
|
3.9
|
15.7
|
1.0
|
O4
|
B:FAD601
|
3.9
|
14.6
|
1.0
|
CD1
|
B:TYR398
|
4.0
|
13.0
|
1.0
|
CG
|
B:TYR398
|
4.0
|
13.2
|
1.0
|
C5X
|
B:FAD601
|
4.1
|
14.2
|
1.0
|
CAO
|
B:SK5602
|
4.3
|
32.3
|
1.0
|
CZ
|
B:PHE343
|
4.4
|
14.3
|
1.0
|
C10
|
B:FAD601
|
4.5
|
13.9
|
1.0
|
O
|
B:HOH847
|
4.5
|
15.8
|
1.0
|
O
|
B:HOH770
|
4.5
|
13.9
|
1.0
|
CE2
|
B:PHE343
|
4.6
|
15.3
|
1.0
|
C6
|
B:FAD601
|
4.7
|
13.9
|
1.0
|
CAK
|
B:SK5602
|
4.7
|
33.9
|
1.0
|
N3
|
B:FAD601
|
4.9
|
15.8
|
1.0
|
C9A
|
B:FAD601
|
4.9
|
14.2
|
1.0
|
N10
|
B:FAD601
|
5.0
|
13.8
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7b0z
Go back to
Fluorine Binding Sites List in 7b0z
Fluorine binding site 5 out
of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One
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 Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F602
b:51.1
occ:1.00
|
FAT
|
B:SK5602
|
0.0
|
51.1
|
1.0
|
CAQ
|
B:SK5602
|
1.6
|
39.9
|
1.0
|
FAS
|
B:SK5602
|
2.3
|
43.3
|
1.0
|
FAR
|
B:SK5602
|
2.5
|
40.3
|
1.0
|
CAM
|
B:SK5602
|
2.6
|
33.7
|
1.0
|
O4
|
B:FAD601
|
3.0
|
14.6
|
1.0
|
C4
|
B:FAD601
|
3.1
|
15.7
|
1.0
|
CAN
|
B:SK5602
|
3.1
|
31.7
|
1.0
|
OE1
|
B:GLN206
|
3.3
|
14.6
|
1.0
|
CAL
|
B:SK5602
|
3.6
|
32.6
|
1.0
|
N3
|
B:FAD601
|
3.6
|
15.8
|
1.0
|
C4X
|
B:FAD601
|
3.7
|
14.4
|
1.0
|
CE2
|
B:TYR435
|
3.8
|
14.5
|
1.0
|
N5
|
B:FAD601
|
4.0
|
15.5
|
1.0
|
CD2
|
B:TYR60
|
4.1
|
14.2
|
1.0
|
CD
|
B:GLN206
|
4.2
|
13.8
|
1.0
|
O
|
B:HOH749
|
4.3
|
10.6
|
1.0
|
CB
|
B:TYR60
|
4.3
|
13.5
|
1.0
|
CAO
|
B:SK5602
|
4.4
|
32.3
|
1.0
|
CD2
|
B:TYR435
|
4.4
|
14.2
|
1.0
|
O
|
B:HOH786
|
4.5
|
10.4
|
1.0
|
C2
|
B:FAD601
|
4.5
|
15.7
|
1.0
|
CG
|
B:GLN206
|
4.5
|
14.1
|
1.0
|
C10
|
B:FAD601
|
4.6
|
13.9
|
1.0
|
CZ
|
B:TYR435
|
4.6
|
13.8
|
1.0
|
CG
|
B:TYR60
|
4.7
|
13.7
|
1.0
|
CAK
|
B:SK5602
|
4.7
|
33.9
|
1.0
|
OH
|
B:TYR435
|
4.7
|
14.2
|
1.0
|
O
|
B:HOH847
|
4.8
|
15.8
|
1.0
|
N1
|
B:FAD601
|
4.9
|
16.6
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7b0z
Go back to
Fluorine Binding Sites List in 7b0z
Fluorine binding site 6 out
of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One
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 Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(4-(Trifluoromethyl)Phenyl)Prop-2-En-1-One within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F602
b:40.3
occ:1.00
|
FAR
|
B:SK5602
|
0.0
|
40.3
|
1.0
|
CAQ
|
B:SK5602
|
1.4
|
39.9
|
1.0
|
FAS
|
B:SK5602
|
2.3
|
43.3
|
1.0
|
CAM
|
B:SK5602
|
2.3
|
33.7
|
1.0
|
FAT
|
B:SK5602
|
2.5
|
51.1
|
1.0
|
CAL
|
B:SK5602
|
2.5
|
32.6
|
1.0
|
CD2
|
B:TYR60
|
3.4
|
14.2
|
1.0
|
CE2
|
B:PHE343
|
3.5
|
15.3
|
1.0
|
CZ
|
B:PHE343
|
3.6
|
14.3
|
1.0
|
CAN
|
B:SK5602
|
3.6
|
31.7
|
1.0
|
O4
|
B:FAD601
|
3.6
|
14.6
|
1.0
|
CE2
|
B:TYR60
|
3.8
|
14.7
|
1.0
|
O
|
B:HOH847
|
3.8
|
15.8
|
1.0
|
CAK
|
B:SK5602
|
3.9
|
33.9
|
1.0
|
N5
|
B:FAD601
|
4.1
|
15.5
|
1.0
|
C4
|
B:FAD601
|
4.3
|
15.7
|
1.0
|
OE1
|
B:GLN206
|
4.3
|
14.6
|
1.0
|
CG
|
B:GLN206
|
4.4
|
14.1
|
1.0
|
C4X
|
B:FAD601
|
4.6
|
14.4
|
1.0
|
CG
|
B:TYR60
|
4.6
|
13.7
|
1.0
|
OH
|
B:TYR398
|
4.6
|
13.7
|
1.0
|
CD
|
B:GLN206
|
4.7
|
13.8
|
1.0
|
CAO
|
B:SK5602
|
4.7
|
32.3
|
1.0
|
CZ
|
B:TYR398
|
4.8
|
14.0
|
1.0
|
CD2
|
B:PHE343
|
4.8
|
15.6
|
1.0
|
CE1
|
B:PHE343
|
4.8
|
14.8
|
1.0
|
CAJ
|
B:SK5602
|
4.9
|
31.1
|
1.0
|
|
Reference:
L.G.Iacovino,
L.Pinzi,
G.Facchetti,
B.Bortolini,
M.S.Christodoulou,
C.Binda,
G.Rastelli,
I.Rimoldi,
D.Passarella,
M.L.Di Paolo,
L.Dalla Via.
Promising Non-Cytotoxic Monosubstituted Chalcones to Target Monoamine Oxidase-B. Acs Med.Chem.Lett. V. 12 1151 2021.
ISSN: ISSN 1948-5875
PubMed: 34262643
DOI: 10.1021/ACSMEDCHEMLETT.1C00238
Page generated: Fri Aug 2 05:52:18 2024
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