Fluorine in PDB 8huo: X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization

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

Resolution Low / High (Å)	33.50 / 2.67
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.473, 93.625, 96.667, 90, 97, 90
R / Rfree (%)	19.5 / 25.2

The binding sites of Fluorine atom in the X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization (pdb code 8huo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization, PDB code: 8huo:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:53.0 occ:1.00 F3 A:KKB501 0.0 53.0 1.0 C9 A:KKB501 1.4 63.9 1.0 F1 A:KKB501 2.2 75.8 1.0 F2 A:KKB501 2.2 70.8 1.0 C8 A:KKB501 2.4 60.4 1.0 H21 A:KKB501 2.4 79.8 1.0 C10 A:KKB501 2.7 66.5 1.0 CG2 A:VAL312 3.1 65.4 1.0 C7 A:KKB501 3.6 61.6 1.0 H22 A:KKB501 3.9 73.9 1.0 CG1 A:VAL312 4.0 70.1 1.0 C11 A:KKB501 4.1 67.6 1.0 CB A:VAL312 4.1 65.2 1.0 CD1 A:LEU219 4.2 65.1 1.0 CG2 A:VAL245 4.5 55.7 1.0 CG2 A:ILE213 4.5 55.8 1.0 H20 A:KKB501 4.6 81.1 1.0 CD1 A:ILE213 4.6 61.1 1.0 C6 A:KKB501 4.7 69.7 1.0 CG1 A:VAL245 4.8 59.1 1.0 CH2 A:TRP228 4.8 65.4 1.0 C5 A:KKB501 4.9 66.6 1.0 CE2 A:PHE316 4.9 61.2 1.0 CG1 A:VAL305 5.0 54.5 1.0

Fluorine binding site 2 out of 6 in the X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:70.8 occ:1.00 F2 A:KKB501 0.0 70.8 1.0 C9 A:KKB501 1.4 63.9 1.0 F3 A:KKB501 2.2 53.0 1.0 F1 A:KKB501 2.2 75.8 1.0 C8 A:KKB501 2.4 60.4 1.0 H22 A:KKB501 2.6 73.9 1.0 C7 A:KKB501 2.8 61.6 1.0 CH2 A:TRP228 3.0 65.4 1.0 CD A:ARG248 3.5 68.1 1.0 C10 A:KKB501 3.6 66.5 1.0 CZ2 A:TRP228 3.7 68.7 1.0 H21 A:KKB501 3.8 79.8 1.0 CZ3 A:TRP228 4.0 76.9 1.0 CG2 A:VAL312 4.0 65.4 1.0 CG1 A:VAL305 4.1 54.5 1.0 CB A:ARG248 4.2 59.1 1.0 C6 A:KKB501 4.2 69.7 1.0 CG A:ARG248 4.3 56.1 1.0 CB A:VAL305 4.4 47.8 1.0 CG2 A:VAL305 4.4 59.0 1.0 NE A:ARG248 4.6 71.8 1.0 C11 A:KKB501 4.7 67.6 1.0 CD1 A:LEU219 4.7 65.1 1.0 H23 A:KKB501 4.8 83.7 1.0 CD1 A:ILE213 4.8 61.1 1.0 C5 A:KKB501 5.0 66.6 1.0

Fluorine binding site 3 out of 6 in the X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:75.8 occ:1.00 F1 A:KKB501 0.0 75.8 1.0 C9 A:KKB501 1.4 63.9 1.0 F3 A:KKB501 2.2 53.0 1.0 F2 A:KKB501 2.2 70.8 1.0 C8 A:KKB501 2.4 60.4 1.0 C10 A:KKB501 3.2 66.5 1.0 CB A:ARG248 3.2 59.1 1.0 H21 A:KKB501 3.3 79.8 1.0 C7 A:KKB501 3.3 61.6 1.0 H22 A:KKB501 3.3 73.9 1.0 CG A:ARG248 3.5 56.1 1.0 CD A:ARG248 3.5 68.1 1.0 CA A:VAL245 3.9 58.8 1.0 CG2 A:VAL245 4.0 55.7 1.0 CG1 A:VAL245 4.1 59.1 1.0 CB A:VAL245 4.2 57.3 1.0 O A:VAL245 4.4 50.6 1.0 CD1 A:LEU219 4.4 65.1 1.0 C11 A:KKB501 4.5 67.6 1.0 C6 A:KKB501 4.5 69.7 1.0 C A:VAL245 4.6 51.6 1.0 CA A:ARG248 4.7 46.8 1.0 CH2 A:TRP228 4.7 65.4 1.0 NE A:ARG248 4.7 71.8 1.0 N A:VAL245 4.8 46.3 1.0 O A:HIS244 4.9 51.5 1.0 C5 A:KKB501 5.0 66.6 1.0

Fluorine binding site 4 out of 6 in the X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:47.4 occ:1.00 F3 B:KKB501 0.0 47.4 1.0 C9 B:KKB501 1.4 43.2 1.0 F1 B:KKB501 2.2 49.3 1.0 F2 B:KKB501 2.2 49.9 1.0 C8 B:KKB501 2.3 50.5 1.0 H21 B:KKB501 2.5 64.0 1.0 C10 B:KKB501 2.8 53.3 1.0 CH2 B:TRP228 3.0 59.8 1.0 C7 B:KKB501 3.6 46.8 1.0 CZ2 B:TRP228 3.7 68.9 1.0 H22 B:KKB501 3.8 56.2 1.0 CD B:ARG248 3.8 65.6 1.0 CG2 B:VAL312 3.8 49.2 1.0 CZ3 B:TRP228 3.9 67.5 1.0 C11 B:KKB501 4.1 50.9 1.0 CG1 B:VAL305 4.1 46.0 1.0 CG2 B:VAL305 4.2 51.0 1.0 CB B:VAL305 4.3 50.0 1.0 CB B:ARG248 4.3 48.8 1.0 CG B:ARG248 4.5 50.4 1.0 H20 B:KKB501 4.7 61.1 1.0 C6 B:KKB501 4.7 53.9 1.0 CD1 B:ILE213 4.8 61.1 1.0 NE B:ARG248 4.9 71.6 1.0 C5 B:KKB501 4.9 54.9 1.0

Fluorine binding site 5 out of 6 in the X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:49.9 occ:1.00 F2 B:KKB501 0.0 49.9 1.0 C9 B:KKB501 1.4 43.2 1.0 F3 B:KKB501 2.2 47.4 1.0 F1 B:KKB501 2.2 49.3 1.0 C8 B:KKB501 2.3 50.5 1.0 H22 B:KKB501 2.4 56.2 1.0 C7 B:KKB501 2.7 46.8 1.0 CG2 B:VAL312 3.1 49.2 1.0 C10 B:KKB501 3.6 53.3 1.0 CG1 B:VAL312 3.8 51.6 1.0 H21 B:KKB501 3.9 64.0 1.0 CB B:VAL312 4.0 49.9 1.0 C6 B:KKB501 4.0 53.9 1.0 H23 B:KKB501 4.6 64.7 1.0 CG2 B:ILE213 4.6 43.7 1.0 CE2 B:PHE316 4.7 45.3 1.0 CG1 B:VAL245 4.7 49.4 1.0 C11 B:KKB501 4.7 50.9 1.0 CG2 B:VAL245 4.7 43.0 1.0 CD1 B:ILE213 4.8 61.1 1.0 CH2 B:TRP228 4.9 59.8 1.0 C5 B:KKB501 4.9 54.9 1.0

Fluorine binding site 6 out of 6 in the X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Seladelpar Co-Crystals Obtained By Co-Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:49.3 occ:1.00 F1 B:KKB501 0.0 49.3 1.0 C9 B:KKB501 1.4 43.2 1.0 F3 B:KKB501 2.2 47.4 1.0 F2 B:KKB501 2.2 49.9 1.0 C8 B:KKB501 2.4 50.5 1.0 C10 B:KKB501 3.2 53.3 1.0 H21 B:KKB501 3.2 64.0 1.0 C7 B:KKB501 3.2 46.8 1.0 H22 B:KKB501 3.3 56.2 1.0 CB B:ARG248 3.4 48.8 1.0 CG B:ARG248 3.8 50.4 1.0 CD B:ARG248 3.8 65.6 1.0 CA B:VAL245 3.9 47.6 1.0 CG1 B:VAL245 4.0 49.4 1.0 CG2 B:VAL245 4.2 43.0 1.0 CB B:VAL245 4.3 52.3 1.0 O B:VAL245 4.4 40.9 1.0 C11 B:KKB501 4.4 50.9 1.0 C6 B:KKB501 4.5 53.9 1.0 C B:VAL245 4.7 46.2 1.0 CH2 B:TRP228 4.7 59.8 1.0 CA B:ARG248 4.8 40.2 1.0 O B:HIS244 4.8 46.4 1.0 N B:VAL245 4.9 39.6 1.0 C5 B:KKB501 4.9 54.9 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