Fluorine in PDB 7e5i: Human Ppar Alpha Ligand Binding Domain in Complex with APHM6 Obtained By Soaking

The structure of Human Ppar Alpha Ligand Binding Domain in Complex with APHM6 Obtained By Soaking, PDB code: 7e5i was solved by T.Oyama, S.Kamata, I.Ishii, H.Miyachi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.36 / 1.58
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.721, 62.003, 53.122, 90, 106.5, 90
R / Rfree (%)	20.7 / 22.1

The binding sites of Fluorine atom in the Human Ppar Alpha Ligand Binding Domain in Complex with APHM6 Obtained By Soaking (pdb code 7e5i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Ppar Alpha Ligand Binding Domain in Complex with APHM6 Obtained By Soaking, PDB code: 7e5i:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human Ppar Alpha Ligand Binding Domain in Complex with APHM6 Obtained By Soaking


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Ppar Alpha Ligand Binding Domain in Complex with APHM6 Obtained By Soaking within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:30.0 occ:1.00 F42 A:HW3501 0.0 30.0 1.0 C18 A:HW3501 1.4 26.7 1.0 C17 A:HW3501 2.3 25.4 1.0 C19 A:HW3501 2.4 22.8 1.0 O35 A:HW3501 2.7 25.3 1.0 C36 A:HW3501 3.0 23.8 1.0 CB A:CYS275 3.0 24.1 1.0 C37 A:HW3501 3.1 25.9 1.0 O A:CYS275 3.2 22.1 1.0 C A:CYS275 3.3 19.8 1.0 OG1 A:THR279 3.6 21.4 1.0 C16 A:HW3501 3.6 24.8 1.0 C14 A:HW3501 3.6 20.5 1.0 CA A:CYS275 3.7 21.7 1.0 N A:CYS276 3.8 21.1 1.0 C41 A:HW3501 4.1 26.1 1.0 C15 A:HW3501 4.1 23.5 1.0 O A:HOH669 4.1 23.3 1.0 C38 A:HW3501 4.1 30.6 1.0 CA A:CYS276 4.4 20.3 1.0 SG A:CYS275 4.4 25.1 1.0 CB A:VAL332 4.7 18.7 1.0 C13 A:HW3501 4.9 22.4 1.0 CB A:THR279 4.9 20.9 1.0 CG1 A:VAL332 4.9 22.4 1.0 SG A:CYS276 4.9 21.9 1.0 O A:ILE272 4.9 21.9 1.0 C39 A:HW3501 4.9 26.9 1.0 C40 A:HW3501 4.9 25.6 1.0 N A:CYS275 5.0 21.8 1.0

Fluorine binding site 2 out of 2 in the Human Ppar Alpha Ligand Binding Domain in Complex with APHM6 Obtained By Soaking


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Ppar Alpha Ligand Binding Domain in Complex with APHM6 Obtained By Soaking within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:27.2 occ:1.00 F43 A:HW3501 0.0 27.2 1.0 C39 A:HW3501 1.4 26.9 1.0 C40 A:HW3501 2.3 25.6 1.0 C38 A:HW3501 2.3 30.6 1.0 CB A:ALA250 3.6 20.1 1.0 C41 A:HW3501 3.6 26.1 1.0 C37 A:HW3501 3.6 25.9 1.0 C A:ALA250 3.8 22.6 1.0 N A:GLU251 3.8 18.8 1.0 O A:ALA250 3.9 25.3 1.0 CD1 A:ILE241 3.9 19.2 1.0 CG2 A:VAL255 4.0 33.7 1.0 C36 A:HW3501 4.1 23.8 1.0 CA A:GLU251 4.1 24.8 1.0 CB A:LEU254 4.1 25.1 1.0 CD1 A:LEU254 4.2 26.1 1.0 CA A:ALA250 4.3 21.0 1.0 CG A:GLU251 4.3 22.4 1.0 CG A:LEU254 4.7 27.7 1.0 CB A:GLU251 4.9 25.1 1.0 O A:LEU247 4.9 21.2 1.0

T.Oyama, S.Kamata, I.Ishii, H.Miyachi. Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (Ppar) Alpha Ligand-Binding Domain in Complexes with A Series of Phenylpropanoic Acid Derivatives Generated By A Ligand-Exchange Soaking Method. Biol.Pharm.Bull. V. 44 1202 2021.
ISSN: ISSN 0918-6158
PubMed: 34471048
DOI: 10.1248/BPB.B21-00220