Fluorine in PDB 8hun: Pdb Entry Title: X-Ray Structure of Human Ppar Alpha Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Cross-Seeding

The structure of Pdb Entry Title: X-Ray Structure of Human Ppar Alpha Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Cross-Seeding, PDB code: 8hun was solved by S.Kamata, A.Honda, Y.Machida, K.Uchii, Y.Shiiyama, R.Masuda, S.Iino, T.Oyama, I.Ishii, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.78 / 2.01
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.567, 61.512, 53.177, 90, 106.29, 90
R / Rfree (%)	20 / 22.8

The binding sites of Fluorine atom in the Pdb Entry Title: X-Ray Structure of Human Ppar Alpha Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Cross-Seeding (pdb code 8hun). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Pdb Entry Title: X-Ray Structure of Human Ppar Alpha Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Cross-Seeding, PDB code: 8hun:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Pdb Entry Title: X-Ray Structure of Human Ppar Alpha Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Cross-Seeding


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pdb Entry Title: X-Ray Structure of Human Ppar Alpha Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Cross-Seeding within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:35.6 occ:1.00 F3 A:KKB502 0.0 35.6 1.0 C9 A:KKB502 1.4 31.3 1.0 F1 A:KKB502 2.2 35.3 1.0 F2 A:KKB502 2.2 34.0 1.0 C8 A:KKB502 2.3 26.6 1.0 H22 A:KKB502 2.8 33.1 1.0 C7 A:KKB502 2.9 27.6 1.0 C10 A:KKB502 3.4 27.4 1.0 H21 A:KKB502 3.6 32.9 1.0 CD1 A:ILE241 3.7 17.8 1.0 CD1 A:LEU254 3.9 22.7 1.0 CG2 A:VAL332 4.0 17.6 1.0 CB A:ALA333 4.2 16.9 1.0 C6 A:KKB502 4.2 29.0 1.0 CB A:ALA250 4.3 20.3 1.0 CB A:LEU254 4.4 20.0 1.0 C11 A:KKB502 4.6 27.3 1.0 CG A:LEU254 4.7 21.2 1.0 O A:ALA250 4.7 22.3 1.0 C A:ALA250 4.8 20.1 1.0 H23 A:KKB502 4.8 34.8 1.0 C5 A:KKB502 4.9 29.7 1.0

Fluorine binding site 2 out of 3 in the Pdb Entry Title: X-Ray Structure of Human Ppar Alpha Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Cross-Seeding


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pdb Entry Title: X-Ray Structure of Human Ppar Alpha Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Cross-Seeding within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:34.0 occ:1.00 F2 A:KKB502 0.0 34.0 1.0 C9 A:KKB502 1.4 31.3 1.0 F3 A:KKB502 2.2 35.6 1.0 F1 A:KKB502 2.2 35.3 1.0 H21 A:KKB502 2.3 32.9 1.0 C8 A:KKB502 2.4 26.6 1.0 C10 A:KKB502 2.7 27.4 1.0 C7 A:KKB502 3.6 27.6 1.0 CD1 A:ILE241 3.7 17.8 1.0 CD1 A:LEU247 3.7 18.5 1.0 O A:HOH618 3.9 22.6 1.0 CG A:GLU251 3.9 21.3 1.0 H22 A:KKB502 3.9 33.1 1.0 C11 A:KKB502 4.1 27.3 1.0 CB A:ALA250 4.2 20.3 1.0 N A:GLU251 4.4 19.2 1.0 O A:LEU247 4.5 18.5 1.0 H20 A:KKB502 4.6 32.7 1.0 C A:ALA250 4.6 20.1 1.0 CA A:GLU251 4.6 20.9 1.0 C6 A:KKB502 4.7 29.0 1.0 CB A:GLU251 4.9 21.4 1.0 CD A:GLU251 4.9 24.1 1.0 C5 A:KKB502 4.9 29.7 1.0 CG1 A:ILE241 4.9 18.2 1.0 O A:ALA250 5.0 22.3 1.0 CG2 A:VAL255 5.0 24.8 1.0 CG A:LEU247 5.0 19.3 1.0

Fluorine binding site 3 out of 3 in the Pdb Entry Title: X-Ray Structure of Human Ppar Alpha Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Cross-Seeding


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pdb Entry Title: X-Ray Structure of Human Ppar Alpha Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Cross-Seeding within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:35.3 occ:1.00 F1 A:KKB502 0.0 35.3 1.0 C9 A:KKB502 1.4 31.3 1.0 F3 A:KKB502 2.2 35.6 1.0 F2 A:KKB502 2.2 34.0 1.0 C8 A:KKB502 2.4 26.6 1.0 H22 A:KKB502 2.8 33.1 1.0 C7 A:KKB502 2.9 27.6 1.0 CG2 A:VAL255 3.4 24.8 1.0 C10 A:KKB502 3.5 27.4 1.0 H21 A:KKB502 3.7 32.9 1.0 CG1 A:VAL255 3.7 20.6 1.0 SG A:CYS275 3.8 21.8 1.0 O A:HOH618 4.1 22.6 1.0 CB A:VAL255 4.2 20.7 1.0 C6 A:KKB502 4.2 29.0 1.0 CG A:GLU251 4.4 21.3 1.0 CA A:GLU251 4.6 20.9 1.0 C11 A:KKB502 4.6 27.3 1.0 CB A:CYS275 4.6 21.9 1.0 CB A:LEU254 4.8 20.0 1.0 H23 A:KKB502 4.8 34.8 1.0 O A:ALA250 4.9 22.3 1.0 N A:GLU251 4.9 19.2 1.0 N A:VAL255 4.9 21.9 1.0 C5 A:KKB502 4.9 29.7 1.0

S.Kamata, A.Honda, R.Ishikawa, M.Akahane, A.Fujita, C.Kaneko, S.Miyawaki, Y.Habu, Y.Shiiyama, K.Uchii, Y.Machida, T.Oyama, I.Ishii. Functional and Structural Insights Into the Human Ppar Alpha / Delta / Gamma Targeting Preferences of Anti-Nash Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor Antioxidants V. 12 1523 2023.
ISSN: ESSN 2076-3921
DOI: 10.3390/ANTIOX12081523