Fluorine in PDB 8jf5: Crystal Structure of Lysine Specific Demethylase 1 (LSD1) with TAS1440

All present enzymatic activity of Crystal Structure of Lysine Specific Demethylase 1 (LSD1) with TAS1440:
1.14.99.66;

The structure of Crystal Structure of Lysine Specific Demethylase 1 (LSD1) with TAS1440, PDB code: 8jf5 was solved by H.Fukushima, T.Machida, S.Yamashita, T.Suzuki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.13 / 3.20
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	121.772, 179.115, 235.029, 90, 90, 90
R / Rfree (%)	19.3 / 23

The binding sites of Fluorine atom in the Crystal Structure of Lysine Specific Demethylase 1 (LSD1) with TAS1440 (pdb code 8jf5). 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 Lysine Specific Demethylase 1 (LSD1) with TAS1440, PDB code: 8jf5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Lysine Specific Demethylase 1 (LSD1) with TAS1440


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 Lysine Specific Demethylase 1 (LSD1) with TAS1440 within 5.0Å range: probe atom residue distance (Å) B Occ A:F904 b:80.1 occ:1.00 F25 A:UEU904 0.0 80.1 1.0 C23 A:UEU904 1.3 64.0 1.0 C22 A:UEU904 2.3 68.4 1.0 C24 A:UEU904 2.4 56.1 1.0 C26 A:UEU904 2.6 84.6 1.0 CG A:MET332 3.0 100.0 1.0 SD A:MET332 3.3 107.4 1.0 N27 A:UEU904 3.3 85.6 1.0 CG2 A:VAL333 3.5 73.5 1.0 C21 A:UEU904 3.5 67.2 1.0 O4 A:FAD901 3.6 78.2 1.0 C19 A:UEU904 3.6 65.0 1.0 CZ3 A:TRP695 4.0 71.1 1.0 CH2 A:TRP695 4.0 71.0 1.0 C20 A:UEU904 4.1 66.1 1.0 CE A:MET332 4.1 97.9 1.0 CB A:VAL333 4.2 81.6 1.0 N A:VAL333 4.4 74.1 1.0 CB A:MET332 4.4 95.3 1.0 CZ A:PHE538 4.6 74.9 1.0 N A:MET332 4.6 84.1 1.0 CE2 A:PHE538 4.7 73.5 1.0 C4 A:FAD901 4.8 77.7 1.0 C A:MET332 4.8 78.0 1.0 CA A:MET332 4.8 88.3 1.0 CE3 A:TRP695 4.9 68.8 1.0 N5 A:FAD901 4.9 72.8 1.0 CZ2 A:TRP695 4.9 68.0 1.0 C14 A:UEU904 4.9 71.7 1.0 CA A:VAL333 4.9 79.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Lysine Specific Demethylase 1 (LSD1) with TAS1440


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 Lysine Specific Demethylase 1 (LSD1) with TAS1440 within 5.0Å range: probe atom residue distance (Å) B Occ A:F904 b:104.1 occ:1.00 F12 A:UEU904 0.0 104.1 1.0 C3 A:UEU904 1.3 89.4 1.0 C4 A:UEU904 2.3 88.4 1.0 C2 A:UEU904 2.4 84.2 1.0 C13 A:UEU904 2.7 77.0 1.0 CB A:ALA539 3.0 65.8 1.0 C19 A:UEU904 3.0 65.0 1.0 C14 A:UEU904 3.0 71.7 1.0 C20 A:UEU904 3.2 66.1 1.0 CD2 A:PHE538 3.2 63.2 1.0 CE2 A:PHE538 3.3 73.5 1.0 CA A:ALA539 3.4 65.8 1.0 C5 A:UEU904 3.6 93.8 1.0 C18 A:UEU904 3.6 78.2 1.0 C1 A:UEU904 3.7 84.2 1.0 C24 A:UEU904 3.7 56.1 1.0 N A:ALA539 3.9 62.1 1.0 C21 A:UEU904 4.0 67.2 1.0 C6 A:UEU904 4.1 88.8 1.0 C15 A:UEU904 4.1 83.7 1.0 C23 A:UEU904 4.4 64.0 1.0 CG A:PHE538 4.5 65.1 1.0 C22 A:UEU904 4.6 68.4 1.0 C17 A:UEU904 4.6 69.5 1.0 CZ A:PHE538 4.6 74.9 1.0 C A:PHE538 4.7 67.9 1.0 C7 A:UEU904 4.7 96.4 1.0 C A:ALA539 4.8 64.7 1.0 C16 A:UEU904 4.8 80.3 1.0

T.Machida, S.Tsukioka, Y.Gong, A.Onodera, A.Nakayama, N.Hashimoto, S.Ohkubo, T.Tanaka. TAS1440, A Histone H3 Competitive LSD1 Inhibitor, Activates Both Tgf-Beta and Notch Signaling Pathways Via INSM1 Dissociation in Neuroendocrine Small Cell Lung Cancer To Be Published.