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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

Go back to 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

Go back to 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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