Iodine in PDB 6yt2: Crystal Structure of Human Monoamine Oxidase B in Complex with Diphenylene Iodonium (Dpi)

All present enzymatic activity of Crystal Structure of Human Monoamine Oxidase B in Complex with Diphenylene Iodonium (Dpi):
1.4.3.4;

The structure of Crystal Structure of Human Monoamine Oxidase B in Complex with Diphenylene Iodonium (Dpi), PDB code: 6yt2 was solved by L.G.Iacovino, J.Reis, A.Mai, A.Mattevi, C.Binda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.69 / 1.80
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	128.486, 222.544, 85.567, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.4

The binding sites of Iodine atom in the Crystal Structure of Human Monoamine Oxidase B in Complex with Diphenylene Iodonium (Dpi) (pdb code 6yt2). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of Human Monoamine Oxidase B in Complex with Diphenylene Iodonium (Dpi), PDB code: 6yt2:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of Human Monoamine Oxidase B in Complex with Diphenylene Iodonium (Dpi)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Human Monoamine Oxidase B in Complex with Diphenylene Iodonium (Dpi) within 5.0Å range: probe atom residue distance (Å) B Occ A:I602 b:35.3 occ:1.00 IAA A:PJW602 0.0 35.3 1.0 CAB A:PJW602 2.0 24.2 1.0 CAM A:PJW602 2.5 30.6 1.0 O A:HOH956 2.8 17.9 1.0 CAG A:PJW602 2.9 24.0 1.0 CAH A:PJW602 3.0 27.5 1.0 CAC A:PJW602 3.0 23.0 1.0 O A:HOH743 3.3 19.8 1.0 OH A:TYR435 3.6 9.5 1.0 CAL A:PJW602 3.6 30.6 1.0 CE2 A:TYR398 3.8 11.4 1.0 O A:HOH791 3.9 13.8 1.0 O A:LEU171 4.0 13.5 1.0 O A:HOH841 4.1 15.2 1.0 OE1 A:GLN206 4.1 12.5 1.0 CAF A:PJW602 4.2 25.7 1.0 CZ A:TYR435 4.3 8.9 1.0 CZ A:TYR398 4.3 12.2 1.0 CAD A:PJW602 4.3 23.1 1.0 CAI A:PJW602 4.3 28.1 1.0 O A:CYS172 4.4 11.3 1.0 OH A:TYR398 4.4 13.2 1.0 CA A:CYS172 4.4 12.4 1.0 CD2 A:TYR398 4.4 11.6 1.0 O A:HOH945 4.4 23.8 1.0 CE2 A:TYR435 4.5 8.8 1.0 CD A:GLN206 4.7 11.7 1.0 CAK A:PJW602 4.7 28.0 1.0 CAE A:PJW602 4.8 24.4 1.0 C A:LEU171 4.8 12.6 1.0 C A:CYS172 4.8 12.1 1.0 N A:CYS172 5.0 13.0 1.0 CAJ A:PJW602 5.0 29.8 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of Human Monoamine Oxidase B in Complex with Diphenylene Iodonium (Dpi)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Human Monoamine Oxidase B in Complex with Diphenylene Iodonium (Dpi) within 5.0Å range: probe atom residue distance (Å) B Occ B:I602 b:35.7 occ:1.00 IAA B:PJW602 0.0 35.7 1.0 CAB B:PJW602 2.0 23.6 1.0 CAM B:PJW602 2.4 21.1 1.0 CAG B:PJW602 2.9 21.1 1.0 CAH B:PJW602 2.9 21.4 1.0 CAC B:PJW602 3.0 23.2 1.0 O B:HOH1011 3.0 23.7 1.0 O B:HOH876 3.3 18.4 1.0 CAL B:PJW602 3.5 23.5 1.0 OH B:TYR435 3.6 9.1 1.0 CE2 B:TYR398 3.7 10.5 1.0 O B:HOH792 4.0 12.4 1.0 O B:LEU171 4.1 11.4 1.0 OE1 B:GLN206 4.1 10.3 1.0 CAF B:PJW602 4.2 22.1 1.0 O B:HOH882 4.2 14.1 1.0 CZ B:TYR398 4.2 11.4 1.0 CAD B:PJW602 4.2 24.7 1.0 CAI B:PJW602 4.3 22.9 1.0 CZ B:TYR435 4.3 8.4 1.0 OH B:TYR398 4.3 12.8 1.0 CD2 B:TYR398 4.3 10.4 1.0 O B:CYS172 4.4 9.7 1.0 O B:HOH985 4.4 18.7 1.0 CE2 B:TYR435 4.5 8.9 1.0 CA B:CYS172 4.5 11.2 1.0 CAK B:PJW602 4.7 22.1 1.0 CD B:GLN206 4.7 10.6 1.0 CAE B:PJW602 4.7 21.1 1.0 C B:CYS172 4.9 10.4 1.0 C B:LEU171 4.9 9.9 1.0 CAJ B:PJW602 4.9 22.1 1.0

L.G.Iacovino, J.Reis, A.Mai, C.Binda, A.Mattevi. Diphenylene Iodonium Is A Non-Covalent Mao Inhibitor: A Biochemical and Structural Analysis. Chemmedchem 2020.
ISSN: ESSN 1860-7187
PubMed: 32459875
DOI: 10.1002/CMDC.202000264