Fluorine in PDB 6fwc: Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Fluorophenyl-Chromone-Carboxamide

All present enzymatic activity of Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Fluorophenyl-Chromone-Carboxamide:
1.4.3.4;

The structure of Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Fluorophenyl-Chromone-Carboxamide, PDB code: 6fwc was solved by J.Reis, N.Manzella, F.Cagide, J.Mialet-Perez, E.Uriarte, A.Parini, F.Borges, C.Binda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.30 / 1.70
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	131.728, 222.051, 86.293, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 18.9

The binding sites of Fluorine atom in the Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Fluorophenyl-Chromone-Carboxamide (pdb code 6fwc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Fluorophenyl-Chromone-Carboxamide, PDB code: 6fwc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Fluorophenyl-Chromone-Carboxamide


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 (Mao B) in Complex with Fluorophenyl-Chromone-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:20.5 occ:1.00 FAC A:E98602 0.0 20.5 1.0 CAP A:E98602 1.3 17.3 1.0 CAL A:E98602 2.4 17.0 1.0 CAG A:E98602 2.4 17.6 1.0 CH2 A:TRP119 3.5 12.9 1.0 CAF A:E98602 3.6 17.2 1.0 CAQ A:E98602 3.6 16.8 1.0 CB A:PHE168 3.7 10.6 1.0 CD1 A:LEU164 3.9 13.0 1.0 CA A:PHE168 4.0 10.5 1.0 CZ2 A:TRP119 4.0 13.2 1.0 CD1 A:PHE168 4.1 11.6 1.0 CAH A:E98602 4.1 17.5 1.0 CD2 A:LEU167 4.2 12.6 1.0 CG A:PHE168 4.3 11.2 1.0 N A:PHE168 4.3 10.6 1.0 O A:LEU164 4.4 11.0 1.0 CG A:LEU164 4.5 12.4 1.0 CG2 A:ILE199 4.5 12.1 1.0 CZ3 A:TRP119 4.6 12.8 1.0 OAA A:E98602 4.8 17.3 1.0 NAM A:E98602 4.8 17.4 1.0 CB A:ILE199 5.0 11.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Fluorophenyl-Chromone-Carboxamide


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 (Mao B) in Complex with Fluorophenyl-Chromone-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:19.1 occ:1.00 FAC B:E98602 0.0 19.1 1.0 CAP B:E98602 1.3 17.2 1.0 CAG B:E98602 2.3 16.6 1.0 CAL B:E98602 2.4 17.0 1.0 CH2 B:TRP119 3.5 12.6 1.0 CAF B:E98602 3.6 16.2 1.0 CAQ B:E98602 3.7 16.8 1.0 CB B:PHE168 3.7 10.1 1.0 CD1 B:LEU164 3.8 13.9 1.0 CZ2 B:TRP119 4.0 12.9 1.0 CA B:PHE168 4.1 9.9 1.0 CAH B:E98602 4.1 16.3 1.0 CD1 B:PHE168 4.2 10.3 1.0 CG B:LEU164 4.3 13.4 1.0 CD2 B:LEU167 4.3 10.6 1.0 CG B:PHE168 4.4 10.4 1.0 O B:LEU164 4.4 11.8 1.0 N B:PHE168 4.4 9.8 1.0 CZ3 B:TRP119 4.7 12.7 1.0 CG2 B:ILE199 4.7 11.0 1.0 OAA B:E98602 4.8 17.4 1.0 CD2 B:LEU164 4.9 13.9 1.0 NAM B:E98602 4.9 16.8 1.0

J.Reis, N.Manzella, F.Cagide, J.Mialet-Perez, E.Uriarte, A.Parini, F.Borges, C.Binda. Tight-Binding Inhibition of Human Monoamine Oxidase B By Chromone Analogs: A Kinetic, Crystallographic, and Biological Analysis. J. Med. Chem. V. 61 4203 2018.
ISSN: ISSN 1520-4804
PubMed: 29648817
DOI: 10.1021/ACS.JMEDCHEM.8B00357