Chlorine in PDB 2v60: Structure of Human Mao B in Complex with the Selective Inhibitor 7-(3-Chlorobenzyloxy)-4-Carboxaldehyde-Coumarin

All present enzymatic activity of Structure of Human Mao B in Complex with the Selective Inhibitor 7-(3-Chlorobenzyloxy)-4-Carboxaldehyde-Coumarin:
1.4.3.4;

The structure of Structure of Human Mao B in Complex with the Selective Inhibitor 7-(3-Chlorobenzyloxy)-4-Carboxaldehyde-Coumarin, PDB code: 2v60 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)	113.23 / 2.0
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	130.694, 224.413, 86.811, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 22.1

The binding sites of Chlorine atom in the Structure of Human Mao B in Complex with the Selective Inhibitor 7-(3-Chlorobenzyloxy)-4-Carboxaldehyde-Coumarin (pdb code 2v60). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Human Mao B in Complex with the Selective Inhibitor 7-(3-Chlorobenzyloxy)-4-Carboxaldehyde-Coumarin, PDB code: 2v60:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Human Mao B in Complex with the Selective Inhibitor 7-(3-Chlorobenzyloxy)-4-Carboxaldehyde-Coumarin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Mao B in Complex with the Selective Inhibitor 7-(3-Chlorobenzyloxy)-4-Carboxaldehyde-Coumarin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1503 b:42.2 occ:1.00 CL3 A:C171503 0.0 42.2 1.0 C3B A:C171503 1.5 39.3 1.0 C2B A:C171503 2.5 38.2 1.0 C4B A:C171503 2.5 37.3 1.0 O A:LEU164 3.6 18.4 1.0 CD1 A:LEU164 3.7 20.7 1.0 CB A:PHE168 3.7 17.2 1.0 C1B A:C171503 3.8 37.5 1.0 N A:PHE168 3.8 17.0 1.0 CA A:PHE168 3.8 17.1 1.0 C5B A:C171503 3.8 36.5 1.0 CG A:LEU164 4.0 20.6 1.0 CH2 A:TRP119 4.0 20.1 1.0 CD2 A:LEU167 4.2 19.5 1.0 C6B A:C171503 4.3 37.8 1.0 CZ2 A:TRP119 4.4 20.7 1.0 C A:LEU167 4.5 15.8 1.0 CD1 A:PHE168 4.6 15.7 1.0 C A:LEU164 4.6 17.4 1.0 CG A:PHE168 4.6 17.0 1.0 CD2 A:LEU164 4.6 20.0 1.0 CB A:LEU167 4.8 17.7 1.0 CG2 A:ILE316 4.9 15.1 1.0 C7B A:C171503 4.9 37.5 1.0

Chlorine binding site 2 out of 2 in the Structure of Human Mao B in Complex with the Selective Inhibitor 7-(3-Chlorobenzyloxy)-4-Carboxaldehyde-Coumarin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Mao B in Complex with the Selective Inhibitor 7-(3-Chlorobenzyloxy)-4-Carboxaldehyde-Coumarin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1498 b:38.2 occ:1.00 CL3 B:C171498 0.0 38.2 1.0 C3B B:C171498 1.5 36.6 1.0 C2B B:C171498 2.5 34.7 1.0 C4B B:C171498 2.5 35.3 1.0 CD1 B:LEU164 3.5 21.8 1.0 O B:LEU164 3.7 16.6 1.0 CB B:PHE168 3.8 16.4 1.0 C1B B:C171498 3.8 36.1 1.0 C5B B:C171498 3.8 36.7 1.0 CA B:PHE168 3.9 15.1 1.0 N B:PHE168 3.9 14.3 1.0 CG B:LEU164 3.9 19.4 1.0 CH2 B:TRP119 4.0 21.4 1.0 CD2 B:LEU167 4.1 18.5 1.0 CZ2 B:TRP119 4.2 22.6 1.0 C6B B:C171498 4.3 35.6 1.0 CD1 B:PHE168 4.5 17.1 1.0 CG B:PHE168 4.6 16.7 1.0 C B:LEU164 4.7 16.6 1.0 C B:LEU167 4.7 13.8 1.0 CD2 B:LEU164 4.8 22.6 1.0 CB B:LEU167 4.9 14.5 1.0 CG2 B:ILE316 5.0 17.0 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