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Fluorine in PDB 7b0v: Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(3-(Trifluoromethyl)Phenyl)Prop-2-En-1-One

Enzymatic activity of Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(3-(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-(3-(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-(3-(Trifluoromethyl)Phenyl)Prop-2-En-1-One, PDB code: 7b0v 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) 47.12 / 2.30
Space group C 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 130.654, 221.798, 85.871, 90, 90, 90
R / Rfree (%) 16.8 / 18.9

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-(3-(Trifluoromethyl)Phenyl)Prop-2-En-1-One (pdb code 7b0v). 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-(3-(Trifluoromethyl)Phenyl)Prop-2-En-1-One, PDB code: 7b0v:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7b0v

Go back to Fluorine Binding Sites List in 7b0v
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(3-(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-(3-(Trifluoromethyl)Phenyl)Prop-2-En-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:35.5
occ:1.00
 FAR A:SKB602 0.0 35.5 1.0
CAQ A:SKB602 1.3 32.5 1.0
FAT A:SKB602 2.1 37.0 1.0
FAS A:SKB602 2.1 34.9 1.0
CAN A:SKB602 2.3 27.5 1.0
CAM A:SKB602 2.8 26.3 1.0
CD1 A:LEU164 3.3 15.0 1.0
CAO A:SKB602 3.4 25.6 1.0
CG2 A:ILE316 3.5 15.6 1.0
CD2 A:LEU167 3.9 13.8 1.0
CG A:PRO104 4.0 22.6 1.0
CAL A:SKB602 4.1 26.4 1.0
CG A:LEU164 4.2 14.2 1.0
CD A:PRO104 4.3 23.6 1.0
CD1 A:ILE316 4.3 18.5 1.0
CG1 A:ILE316 4.4 18.0 1.0
CB A:ILE316 4.5 17.1 1.0
CAJ A:SKB602 4.6 25.0 1.0
CD2 A:LEU164 4.6 14.8 1.0
CAK A:SKB602 4.8 25.4 1.0
O A:LEU164 4.9 11.4 1.0

Fluorine binding site 2 out of 6 in 7b0v

Go back to Fluorine Binding Sites List in 7b0v
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(3-(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-(3-(Trifluoromethyl)Phenyl)Prop-2-En-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:34.9
occ:1.00
 FAS A:SKB602 0.0 34.9 1.0
CAQ A:SKB602 1.3 32.5 1.0
FAR A:SKB602 2.1 35.5 1.0
FAT A:SKB602 2.1 37.0 1.0
CAN A:SKB602 2.3 27.5 1.0
CAM A:SKB602 3.0 26.3 1.0
CAO A:SKB602 3.3 25.6 1.0
CH2 A:TRP119 3.6 15.1 1.0
CZ2 A:TRP119 3.6 15.8 1.0
CD A:PRO104 3.6 23.6 1.0
CD1 A:ILE199 3.9 16.5 1.0
CG A:PRO104 4.1 22.6 1.0
CD1 A:LEU164 4.2 15.0 1.0
CAL A:SKB602 4.2 26.4 1.0
CG A:LEU164 4.4 14.2 1.0
CD2 A:LEU164 4.5 14.8 1.0
CAJ A:SKB602 4.5 25.0 1.0
CG2 A:ILE199 4.6 14.5 1.0
CB A:ILE199 4.6 14.9 1.0
CZ3 A:TRP119 4.7 16.5 1.0
CE2 A:TRP119 4.8 15.3 1.0
O A:PRO102 4.8 17.2 1.0
CG1 A:ILE199 4.8 16.7 1.0
CAK A:SKB602 4.9 25.4 1.0
CD2 A:PHE103 4.9 19.8 1.0

Fluorine binding site 3 out of 6 in 7b0v

Go back to Fluorine Binding Sites List in 7b0v
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(3-(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-(3-(Trifluoromethyl)Phenyl)Prop-2-En-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:37.0
occ:1.00
 FAT A:SKB602 0.0 37.0 1.0
CAQ A:SKB602 1.3 32.5 1.0
FAR A:SKB602 2.1 35.5 1.0
FAS A:SKB602 2.1 34.9 1.0
CAN A:SKB602 2.3 27.5 1.0
CAO A:SKB602 2.6 25.6 1.0
CB A:PHE168 3.4 12.5 1.0
CAM A:SKB602 3.5 26.3 1.0
CH2 A:TRP119 3.6 15.1 1.0
CA A:PHE168 3.7 11.7 1.0
CAJ A:SKB602 4.0 25.0 1.0
CD1 A:LEU164 4.1 15.0 1.0
O A:LEU164 4.1 11.4 1.0
N A:PHE168 4.1 11.9 1.0
CG A:PHE168 4.1 12.9 1.0
CD1 A:PHE168 4.1 13.9 1.0
CZ2 A:TRP119 4.2 15.8 1.0
CD2 A:LEU167 4.2 13.8 1.0
CG A:LEU164 4.4 14.2 1.0
CAL A:SKB602 4.6 26.4 1.0
CG2 A:ILE199 4.7 14.5 1.0
CZ3 A:TRP119 4.7 16.5 1.0
OAP A:SKB602 4.8 29.8 1.0
CAK A:SKB602 4.8 25.4 1.0
CAI A:SKB602 4.8 26.5 1.0
C A:LEU167 4.9 12.1 1.0

Fluorine binding site 4 out of 6 in 7b0v

Go back to Fluorine Binding Sites List in 7b0v
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(3-(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-(3-(Trifluoromethyl)Phenyl)Prop-2-En-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:32.2
occ:1.00
 FAR B:SKB602 0.0 32.2 1.0
CAQ B:SKB602 1.2 28.1 1.0
FAT B:SKB602 2.1 28.1 1.0
FAS B:SKB602 2.1 27.7 1.0
CAN B:SKB602 2.2 25.2 1.0
CAM B:SKB602 2.7 24.5 1.0
CAO B:SKB602 3.3 23.6 1.0
CD1 B:LEU164 3.3 16.4 1.0
CG2 B:ILE316 3.6 14.3 1.0
CD2 B:LEU167 3.9 13.3 1.0
CAL B:SKB602 4.0 23.7 1.0
CG B:PRO104 4.1 18.4 1.0
CG B:LEU164 4.3 15.9 1.0
CG1 B:ILE316 4.4 13.7 1.0
CD B:PRO104 4.4 17.4 1.0
CAJ B:SKB602 4.4 23.4 1.0
CD1 B:ILE316 4.5 14.5 1.0
CB B:ILE316 4.6 13.9 1.0
CAK B:SKB602 4.7 24.2 1.0
CD2 B:LEU164 4.8 16.5 1.0
O B:LEU164 5.0 13.2 1.0

Fluorine binding site 5 out of 6 in 7b0v

Go back to Fluorine Binding Sites List in 7b0v
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(3-(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-(3-(Trifluoromethyl)Phenyl)Prop-2-En-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:27.7
occ:1.00
 FAS B:SKB602 0.0 27.7 1.0
CAQ B:SKB602 1.4 28.1 1.0
FAR B:SKB602 2.1 32.2 1.0
FAT B:SKB602 2.3 28.1 1.0
CAN B:SKB602 2.4 25.2 1.0
CAM B:SKB602 2.9 24.5 1.0
CD B:PRO104 3.4 17.4 1.0
CZ2 B:TRP119 3.4 18.0 1.0
CAO B:SKB602 3.5 23.6 1.0
CH2 B:TRP119 3.5 17.4 1.0
CG B:PRO104 3.8 18.4 1.0
CD1 B:LEU164 4.1 16.4 1.0
CAL B:SKB602 4.2 23.7 1.0
CD1 B:ILE199 4.3 13.8 1.0
CD2 B:LEU164 4.3 16.5 1.0
CG B:LEU164 4.3 15.9 1.0
CE2 B:TRP119 4.6 18.0 1.0
CAJ B:SKB602 4.7 23.4 1.0
CZ3 B:TRP119 4.7 17.2 1.0
O B:PRO102 4.8 16.1 1.0
N B:PRO104 4.8 17.9 1.0
CG2 B:ILE199 4.8 13.0 1.0
CAK B:SKB602 4.9 24.2 1.0
CB B:ILE199 5.0 13.1 1.0

Fluorine binding site 6 out of 6 in 7b0v

Go back to Fluorine Binding Sites List in 7b0v
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Monoamine Oxidase B in Complex with (E)-3- Phenyl-1-(3-(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-(3-(Trifluoromethyl)Phenyl)Prop-2-En-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:28.1
occ:1.00
 FAT B:SKB602 0.0 28.1 1.0
CAQ B:SKB602 1.4 28.1 1.0
FAR B:SKB602 2.1 32.2 1.0
FAS B:SKB602 2.3 27.7 1.0
CAN B:SKB602 2.4 25.2 1.0
CAO B:SKB602 2.8 23.6 1.0
CB B:PHE168 3.4 12.1 1.0
CH2 B:TRP119 3.5 17.4 1.0
CA B:PHE168 3.6 11.6 1.0
CAM B:SKB602 3.7 24.5 1.0
CD1 B:LEU164 3.8 16.4 1.0
CZ2 B:TRP119 3.9 18.0 1.0
O B:LEU164 3.9 13.2 1.0
N B:PHE168 4.0 11.4 1.0
CG B:PHE168 4.0 12.3 1.0
CD1 B:PHE168 4.0 13.0 1.0
CAJ B:SKB602 4.2 23.4 1.0
CG B:LEU164 4.2 15.9 1.0
CD2 B:LEU167 4.2 13.3 1.0
CZ3 B:TRP119 4.6 17.2 1.0
CAL B:SKB602 4.8 23.7 1.0
C B:LEU167 4.8 11.6 1.0
CG2 B:ILE199 4.9 13.0 1.0
C B:LEU164 4.9 14.0 1.0
CD2 B:LEU164 5.0 16.5 1.0
OAP B:SKB602 5.0 26.1 1.0
CAK B:SKB602 5.0 24.2 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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