Fluorine in PDB 7u8x: HTRAP1 with Inhibitors

The structure of HTRAP1 with Inhibitors, PDB code: 7u8x 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)	45.77 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.758, 68.863, 183.088, 90, 90, 90
R / Rfree (%)	18.9 / 21.3

The binding sites of Fluorine atom in the HTRAP1 with Inhibitors (pdb code 7u8x). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the HTRAP1 with Inhibitors, PDB code: 7u8x:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 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:40.1 occ:1.00 F30 A:UJV601 0.0 40.1 1.0 C18 A:UJV601 1.3 40.6 1.0 C19 A:UJV601 2.4 52.3 1.0 C15 A:UJV601 2.4 40.7 1.0 C14 A:UJV601 3.0 39.3 1.0 CE A:MET163 3.2 37.1 1.0 CG1 A:VAL217 3.4 26.6 1.0 CD2 A:LEU168 3.5 41.8 1.0 C20 A:UJV601 3.6 53.0 1.0 C16 A:UJV601 3.6 45.3 1.0 CE2 A:PHE201 3.7 67.4 1.0 CG2 A:VAL217 4.0 26.5 1.0 SD A:MET163 4.1 42.0 1.0 CB A:VAL217 4.1 26.1 1.0 C21 A:UJV601 4.1 48.1 1.0 N13 A:UJV601 4.3 41.9 1.0 CZ A:PHE201 4.4 62.2 1.0 CD2 A:PHE201 4.6 69.3 1.0 C17 A:UJV601 4.6 44.2 1.0 CG A:LEU168 5.0 47.3 1.0 CD2 A:TRP231 5.0 26.2 1.0

Fluorine binding site 2 out of 2 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:F602 b:70.6 occ:1.00 F30 A:UJV602 0.0 70.6 1.0 C18 A:UJV602 1.4 64.0 1.0 C19 A:UJV602 2.4 61.3 1.0 C15 A:UJV602 2.4 55.2 1.0 C14 A:UJV602 3.1 50.2 1.0 C16 A:UJV602 3.6 52.9 1.0 C20 A:UJV602 3.7 57.5 1.0 C21 A:UJV602 4.1 55.8 1.0 N13 A:UJV602 4.3 47.8 1.0 C17 A:UJV602 4.6 50.9 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