Fluorine in PDB 7u8w: HTRAP1 with Inhibitors

The structure of HTRAP1 with Inhibitors, PDB code: 7u8w was solved by J.Deng, R.Matts, S.Peng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.21 / 1.71
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.07, 68.863, 182.545, 90, 90, 90
R / Rfree (%)	18.2 / 20.9

The binding sites of Fluorine atom in the HTRAP1 with Inhibitors (pdb code 7u8w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the HTRAP1 with Inhibitors, PDB code: 7u8w:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the HTRAP1 with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of HTRAP1 with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:52.0 occ:1.00 F30 A:KUC601 0.0 52.0 1.0 C18 A:KUC601 1.4 50.4 1.0 C15 A:KUC601 2.4 41.0 1.0 C19 A:KUC601 2.4 44.2 1.0 C14 A:KUC601 3.1 39.9 1.0 C16 A:KUC601 3.6 41.6 1.0 C20 A:KUC601 3.7 44.8 1.0 C21 A:KUC601 4.2 38.2 1.0 N13 A:KUC601 4.3 33.8 1.0 C17 A:KUC601 4.6 37.6 1.0 O A:HOH1002 4.8 55.0 1.0

Fluorine binding site 2 out of 4 in the HTRAP1 with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of HTRAP1 with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:48.2 occ:1.00 F31 A:KUC601 0.0 48.2 1.0 C28 A:KUC601 1.4 33.8 1.0 C27 A:KUC601 2.4 29.9 1.0 C29 A:KUC601 2.4 31.3 1.0 C26 A:KUC601 3.6 30.8 1.0 C24 A:KUC601 3.7 29.0 1.0 C23 A:KUC601 4.1 31.0 1.0 CG A:MET517 4.5 31.7 1.0 SD A:MET517 4.6 30.1 1.0 C25 A:KUC601 5.0 31.3 1.0

Fluorine binding site 3 out of 4 in the HTRAP1 with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of HTRAP1 with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:39.6 occ:1.00 F30 A:KUC602 0.0 39.6 1.0 C18 A:KUC602 1.3 36.2 1.0 C19 A:KUC602 2.4 46.8 1.0 C15 A:KUC602 2.4 32.6 1.0 C14 A:KUC602 3.0 33.5 1.0 CE A:MET163 3.2 30.5 1.0 CG1 A:VAL217 3.4 25.2 1.0 CD2 A:LEU168 3.4 36.4 1.0 C16 A:KUC602 3.6 39.4 1.0 C20 A:KUC602 3.6 49.9 1.0 CE1 A:PHE201 3.7 67.8 1.0 SD A:MET163 4.0 37.2 1.0 CG2 A:VAL217 4.0 25.0 1.0 CB A:VAL217 4.1 24.0 1.0 C21 A:KUC602 4.1 44.6 1.0 CZ A:PHE201 4.2 59.5 1.0 N13 A:KUC602 4.3 35.8 1.0 C17 A:KUC602 4.6 36.5 1.0 CD1 A:PHE201 4.7 72.5 1.0 CG A:LEU168 4.9 40.3 1.0 CD2 A:TRP231 5.0 26.9 1.0

Fluorine binding site 4 out of 4 in the HTRAP1 with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of HTRAP1 with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:54.2 occ:1.00 F31 A:KUC602 0.0 54.2 1.0 C28 A:KUC602 1.4 35.1 1.0 C27 A:KUC602 2.4 37.8 1.0 C29 A:KUC602 2.4 28.8 1.0 NE2 A:GLN200 3.4 68.6 1.0 C26 A:KUC602 3.6 33.7 1.0 C24 A:KUC602 3.7 25.7 1.0 O A:HOH784 3.7 37.2 1.0 CB A:ASP122 3.8 25.6 1.0 CD A:GLN200 3.8 72.2 1.0 OE1 A:GLN200 3.9 71.4 1.0 C23 A:KUC602 4.1 32.1 1.0 O A:ASP122 4.2 29.2 1.0 C A:ASP122 4.4 25.5 1.0 CG A:ASP122 4.6 34.2 1.0 CA A:ASP122 4.7 26.5 1.0 OD2 A:ASP122 4.7 36.7 1.0 CG A:GLN200 4.9 75.3 1.0 N A:ALA123 4.9 22.3 1.0 C25 A:KUC602 5.0 27.2 1.0

T.Merfeld, S.Peng, B.M.Keegan, V.M.Crowley, C.M.Brackett, A.Gutierrez, N.R.Mccann, T.S.Reynolds, M.C.Rhodes, K.M.Byrd, J.Deng, R.L.Matts, B.S.J.Blagg. Elucidation of Novel TRAP1-Selective Inhibitors That Regulate Mitochondrial Processes. Eur.J.Med.Chem. V. 258 15531 2023.
ISSN: ISSN 0223-5234
PubMed: 37307624
DOI: 10.1016/J.EJMECH.2023.115531