Fluorine in PDB 2v5z: Structure of Human Mao B in Complex with the Selective Inhibitor Safinamide

All present enzymatic activity of Structure of Human Mao B in Complex with the Selective Inhibitor Safinamide:
1.4.3.4;

The structure of Structure of Human Mao B in Complex with the Selective Inhibitor Safinamide, PDB code: 2v5z was solved by C.Binda, J.Wang, L.Pisani, C.Caccia, A.Carotti, P.Salvati, D.E.Edmondson, A.Mattevi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.6
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	132.551, 223.602, 86.589, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 22.7

The binding sites of Fluorine atom in the Structure of Human Mao B in Complex with the Selective Inhibitor Safinamide (pdb code 2v5z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Human Mao B in Complex with the Selective Inhibitor Safinamide, PDB code: 2v5z:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Human Mao B in Complex with the Selective Inhibitor Safinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Mao B in Complex with the Selective Inhibitor Safinamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1503 b:18.1 occ:1.00 F3 A:SAG1503 0.0 18.1 1.0 C3 A:SAG1503 1.3 17.1 1.0 C4 A:SAG1503 2.3 17.4 1.0 C2 A:SAG1503 2.3 16.7 1.0 CD1 A:LEU164 3.5 11.9 1.0 CH2 A:TRP119 3.5 12.1 1.0 C5 A:SAG1503 3.5 16.9 1.0 C1 A:SAG1503 3.5 16.6 1.0 CG A:LEU164 3.7 11.4 1.0 CZ2 A:TRP119 3.8 12.8 1.0 CB A:PHE168 3.8 9.2 1.0 O A:LEU164 4.0 10.6 1.0 C6 A:SAG1503 4.0 17.1 1.0 CA A:PHE168 4.2 9.1 1.0 CD2 A:LEU164 4.3 11.6 1.0 CD2 A:LEU167 4.4 11.8 1.0 N A:PHE168 4.4 9.1 1.0 CD1 A:PHE168 4.5 10.1 1.0 CG A:PHE168 4.5 10.0 1.0 CZ3 A:TRP119 4.8 12.4 1.0 C A:LEU164 4.8 10.9 1.0 C7 A:SAG1503 4.8 17.1 1.0 CB A:LEU164 5.0 11.3 1.0

Fluorine binding site 2 out of 2 in the Structure of Human Mao B in Complex with the Selective Inhibitor Safinamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human Mao B in Complex with the Selective Inhibitor Safinamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F1498 b:17.6 occ:1.00 F3 B:SAG1498 0.0 17.6 1.0 C3 B:SAG1498 1.3 16.0 1.0 C4 B:SAG1498 2.3 15.8 1.0 C2 B:SAG1498 2.3 15.4 1.0 CD1 B:LEU164 3.4 12.0 1.0 C5 B:SAG1498 3.5 16.2 1.0 C1 B:SAG1498 3.5 14.6 1.0 CH2 B:TRP119 3.6 12.2 1.0 CG B:LEU164 3.7 11.3 1.0 CB B:PHE168 3.8 9.1 1.0 CZ2 B:TRP119 3.9 12.9 1.0 O B:LEU164 3.9 10.6 1.0 C6 B:SAG1498 4.0 15.2 1.0 CA B:PHE168 4.2 9.1 1.0 CD2 B:LEU167 4.2 11.7 1.0 CD2 B:LEU164 4.3 11.8 1.0 N B:PHE168 4.3 9.0 1.0 CD1 B:PHE168 4.5 9.8 1.0 CG B:PHE168 4.6 9.7 1.0 C B:LEU164 4.8 11.0 1.0 C7 B:SAG1498 4.8 14.3 1.0 CZ3 B:TRP119 4.9 12.3 1.0 CB B:LEU164 5.0 11.3 1.0

C.Binda, J.Wang, L.Pisani, C.Caccia, A.Carotti, P.Salvati, D.E.Edmondson, A.Mattevi. Structures of Human Monoamine Oxidase B Complexes with Selective Noncovalent Inhibitors: Safinamide and Coumarin Analogs. J.Med.Chem. V. 50 5848 2007.
ISSN: ISSN 0022-2623
PubMed: 17915852
DOI: 10.1021/JM070677Y