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

Enzymatic activity of 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;

Protein crystallography data

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

Chlorine Binding Sites:

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 6fw0

Go back to Chlorine Binding Sites List in 6fw0
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 6fw0

Go back to Chlorine Binding Sites List in 6fw0
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

Reference:

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
Page generated: Sat Dec 12 12:59:58 2020

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