Chlorine in PDB 2v61: Structure of Human Mao B in Complex with the Selective Inhibitor 7-(3-Chlorobenzyloxy)-4-(Methylamino)Methyl- Coumarin

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

The structure of Structure of Human Mao B in Complex with the Selective Inhibitor 7-(3-Chlorobenzyloxy)-4-(Methylamino)Methyl- Coumarin, PDB code: 2v61 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 / 1.7
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	131.998, 222.539, 86.202, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.1

The binding sites of Chlorine atom in the Structure of Human Mao B in Complex with the Selective Inhibitor 7-(3-Chlorobenzyloxy)-4-(Methylamino)Methyl- Coumarin (pdb code 2v61). 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-(Methylamino)Methyl- Coumarin, PDB code: 2v61:
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-(Methylamino)Methyl- 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-(Methylamino)Methyl- Coumarin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1503 b:28.4 occ:1.00 CL3 A:C181503 0.0 28.4 1.0 C3B A:C181503 1.3 26.8 1.0 C2B A:C181503 2.4 25.5 1.0 C4B A:C181503 2.4 25.9 1.0 CD1 A:LEU164 3.4 12.1 1.0 O A:LEU164 3.6 8.5 1.0 C1B A:C181503 3.6 26.5 1.0 C5B A:C181503 3.7 25.8 1.0 CB A:PHE168 3.8 8.1 1.0 CG A:LEU164 3.8 10.4 1.0 N A:PHE168 3.8 7.5 1.0 CA A:PHE168 3.8 7.7 1.0 CH2 A:TRP119 4.0 12.4 1.0 CD2 A:LEU167 4.0 12.4 1.0 C6B A:C181503 4.2 25.3 1.0 CZ2 A:TRP119 4.3 13.2 1.0 CD1 A:PHE168 4.5 11.3 1.0 C A:LEU164 4.5 9.1 1.0 CG A:PHE168 4.6 8.7 1.0 C A:LEU167 4.6 7.8 1.0 CD2 A:LEU164 4.6 11.2 1.0 CB A:LEU167 4.7 8.8 1.0 CG2 A:ILE316 4.8 10.1 1.0 C7B A:C181503 4.9 26.0 1.0 CG A:LEU167 4.9 9.4 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-(Methylamino)Methyl- 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-(Methylamino)Methyl- Coumarin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1498 b:25.8 occ:1.00 CL3 B:C181498 0.0 25.8 1.0 C3B B:C181498 1.4 25.9 1.0 C4B B:C181498 2.4 24.5 1.0 C2B B:C181498 2.4 24.7 1.0 CD1 B:LEU164 3.5 12.9 1.0 O B:LEU164 3.6 8.9 1.0 CB B:PHE168 3.7 8.3 1.0 C5B B:C181498 3.7 24.4 1.0 C1B B:C181498 3.7 25.1 1.0 CG B:LEU164 3.8 10.4 1.0 CA B:PHE168 3.8 8.0 1.0 N B:PHE168 3.8 6.9 1.0 CH2 B:TRP119 3.9 11.6 1.0 CD2 B:LEU167 3.9 9.6 1.0 CZ2 B:TRP119 4.2 13.4 1.0 C6B B:C181498 4.2 24.2 1.0 CD1 B:PHE168 4.5 9.0 1.0 C B:LEU164 4.5 8.9 1.0 CG B:PHE168 4.5 8.3 1.0 CD2 B:LEU164 4.6 13.5 1.0 C B:LEU167 4.6 7.2 1.0 CB B:LEU167 4.6 7.5 1.0 CG2 B:ILE316 4.9 9.1 1.0 CG B:LEU167 4.9 9.6 1.0 C7B B:C181498 4.9 25.2 1.0 CB B:LEU164 5.0 9.2 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