Fluorine in PDB 6rkb: Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 1

All present enzymatic activity of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 1:
1.4.3.4;

The structure of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 1, PDB code: 6rkb was solved by L.G.Iacovino, D.Knez, N.Colettis, M.Sova, A.Pislar, J.Higgs, F.Kamecki, I.Mangialavori, A.Dolsak, S.Zakelj, J.Trontelj, J.Kos, N.M.Marder, S.Gobec, C.Binda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.89 / 2.30
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	132.345, 222.398, 86.389, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 21.4

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

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:31.3 occ:1.00 FAB A:K6Q602 0.0 31.3 1.0 CAP A:K6Q602 1.3 29.6 1.0 CAH A:K6Q602 2.3 28.3 1.0 CAG A:K6Q602 2.3 27.1 1.0 CAJ A:K6Q602 3.5 27.2 1.0 CAI A:K6Q602 3.6 27.2 1.0 CD A:PRO104 3.9 27.9 1.0 CAQ A:K6Q602 4.0 27.6 1.0 CD1 A:LEU164 4.1 20.2 1.0 CG A:PRO104 4.1 27.8 1.0 CH2 A:TRP119 4.2 21.5 1.0 CD1 A:ILE199 4.3 20.8 1.0 CZ2 A:TRP119 4.4 22.2 1.0 CG2 A:ILE199 4.7 20.0 1.0 CD1 A:ILE316 4.7 20.1 1.0 CB A:ILE199 4.7 20.0 1.0 CG2 A:ILE316 4.7 19.6 1.0 CG A:LEU164 4.9 20.7 1.0 CG1 A:ILE316 5.0 20.1 1.0 O A:PRO102 5.0 24.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Monoamine Oxidase B in Complex with Styrylpiperidine Analogue 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:26.1 occ:1.00 FAB B:K6Q602 0.0 26.1 1.0 CAP B:K6Q602 1.3 25.3 1.0 CAH B:K6Q602 2.3 24.2 1.0 CAG B:K6Q602 2.4 23.5 1.0 CAJ B:K6Q602 3.5 24.0 1.0 CAI B:K6Q602 3.6 22.6 1.0 CD B:PRO104 4.0 22.9 1.0 CAQ B:K6Q602 4.1 23.3 1.0 CD1 B:LEU164 4.1 20.7 1.0 CG B:PRO104 4.1 23.1 1.0 CH2 B:TRP119 4.2 21.4 1.0 CZ2 B:TRP119 4.3 20.7 1.0 CD1 B:ILE199 4.4 18.2 1.0 CD1 B:ILE316 4.8 24.0 1.0 CB B:ILE199 4.9 17.2 1.0 CD2 B:LEU167 4.9 21.9 1.0 O B:PRO102 4.9 26.2 1.0 CG1 B:ILE316 4.9 22.3 1.0 CG2 B:ILE199 4.9 17.2 1.0 CG2 B:ILE316 4.9 21.2 1.0 CG B:LEU164 4.9 21.0 1.0

D.Knez, N.Colettis, L.G.Iacovino, M.Sova, A.Pislar, J.Konc, S.Lesnik, J.Higgs, F.Kamecki, I.C.Mangialavori, A.Dolsak, S.Zakelj, J.Trontelj, J.Kos, C.Binda, M.Marder, S.Gobec. Stereoselective Activity of 1-Propargyl-4-Styrylpiperidine-Like Analogues That Can Discriminate Between Monoamine Oxidase Isoforms A and B. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 31917923
DOI: 10.1021/ACS.JMEDCHEM.9B01886