Chlorine in PDB 6fw0: Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Chlorophenyl-Chromone-Carboxamide

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

The structure of Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Chlorophenyl-Chromone-Carboxamide, PDB code: 6fw0 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)	47.20 / 1.60
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	131.410, 221.991, 86.106, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 19.1

The binding sites of Chlorine atom in the Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Chlorophenyl-Chromone-Carboxamide (pdb code 6fw0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Chlorophenyl-Chromone-Carboxamide, PDB code: 6fw0:
Jump to Chlorine binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Chlorophenyl-Chromone-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:23.1 occ:1.00 CL A:E92602 0.0 23.1 1.0 CAP A:E92602 1.7 19.3 1.0 CAG A:E92602 2.7 19.9 1.0 CAL A:E92602 2.7 19.4 1.0 CD1 A:LEU164 3.7 14.1 1.0 CH2 A:TRP119 3.7 14.6 1.0 CB A:PHE168 3.7 11.3 1.0 CA A:PHE168 3.9 10.9 1.0 CAF A:E92602 4.0 19.7 1.0 CAQ A:E92602 4.0 18.9 1.0 CD2 A:LEU167 4.0 13.7 1.0 O A:LEU164 4.0 10.3 1.0 CG A:LEU164 4.1 13.6 1.0 N A:PHE168 4.1 11.1 1.0 CZ2 A:TRP119 4.1 14.5 1.0 CD1 A:PHE168 4.3 12.6 1.0 CG A:PHE168 4.4 11.8 1.0 CAH A:E92602 4.5 19.9 1.0 CD2 A:LEU164 4.8 13.7 1.0 C A:LEU167 4.9 11.2 1.0 CZ3 A:TRP119 4.9 14.2 1.0 C A:LEU164 4.9 11.3 1.0 CG2 A:ILE199 4.9 13.8 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Monoamine Oxidase B (Mao B) in Complex with Chlorophenyl-Chromone-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:20.4 occ:1.00 CL B:E92602 0.0 20.4 1.0 CAP B:E92602 1.7 18.3 1.0 CAG B:E92602 2.7 18.6 1.0 CAL B:E92602 2.7 17.8 1.0 CD1 B:LEU164 3.7 13.9 1.0 CH2 B:TRP119 3.7 12.6 1.0 CB B:PHE168 3.8 10.9 1.0 CAF B:E92602 3.9 18.2 1.0 CAQ B:E92602 4.0 17.4 1.0 CA B:PHE168 4.0 10.8 1.0 CZ2 B:TRP119 4.0 12.9 1.0 CG B:LEU164 4.0 13.7 1.0 O B:LEU164 4.1 12.5 1.0 CD2 B:LEU167 4.1 12.0 1.0 N B:PHE168 4.2 10.3 1.0 CD1 B:PHE168 4.4 11.1 1.0 CAH B:E92602 4.5 17.9 1.0 CG B:PHE168 4.5 10.9 1.0 CD2 B:LEU164 4.7 14.4 1.0 CZ3 B:TRP119 5.0 12.9 1.0 C B:LEU164 5.0 12.8 1.0 OAA B:E92602 5.0 18.2 1.0 C B:LEU167 5.0 10.3 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