Chlorine in PDB 7wgl: X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Bezafibrate Co-Crystals Obtained By Co-Crystallization

The structure of X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Bezafibrate Co-Crystals Obtained By Co-Crystallization, PDB code: 7wgl 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)	37.97 / 2.09
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.481, 93.806, 96.232, 90, 97.35, 90
R / Rfree (%)	19.4 / 22.6

The binding sites of Chlorine atom in the X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Bezafibrate Co-Crystals Obtained By Co-Crystallization (pdb code 7wgl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Bezafibrate Co-Crystals Obtained By Co-Crystallization, PDB code: 7wgl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Bezafibrate Co-Crystals Obtained By Co-Crystallization


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Bezafibrate Co-Crystals Obtained By Co-Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:69.1 occ:1.00 CL A:PEM502 0.0 69.1 1.0 C4 A:PEM502 1.8 56.5 1.0 C3 A:PEM502 2.7 53.1 1.0 C5 A:PEM502 2.8 63.3 1.0 H31 A:PEM502 2.8 63.7 1.0 H51 A:PEM502 2.9 76.0 1.0 CH2 A:TRP228 3.7 55.3 1.0 CB A:ARG248 3.8 38.2 1.0 C2 A:PEM502 4.0 65.3 1.0 C6 A:PEM502 4.1 64.9 1.0 CG1 A:VAL245 4.1 38.2 1.0 CG2 A:VAL312 4.2 51.2 1.0 CZ2 A:TRP228 4.2 51.8 1.0 CG A:ARG248 4.4 42.7 1.0 CG1 A:VAL305 4.5 44.9 1.0 C1 A:PEM502 4.5 54.6 1.0 CD A:ARG248 4.7 42.7 1.0 O A:VAL245 4.7 41.2 1.0 CZ3 A:TRP228 4.7 58.0 1.0 H21 A:PEM502 4.8 78.3 1.0 HC6 A:PEM502 4.8 77.9 1.0 CA A:VAL245 4.9 39.5 1.0 CG1 A:VAL312 4.9 52.4 1.0 CB A:VAL245 4.9 34.7 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Human Ppar Delta Ligand Binding Domain-Bezafibrate Co-Crystals Obtained By Co-Crystallization within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:57.0 occ:1.00 CL B:PEM502 0.0 57.0 1.0 C4 B:PEM502 1.8 52.0 1.0 C3 B:PEM502 2.7 53.6 1.0 C5 B:PEM502 2.7 62.4 1.0 H31 B:PEM502 2.8 64.4 1.0 H51 B:PEM502 2.8 74.9 1.0 CH2 B:TRP228 3.8 51.2 1.0 CB B:ARG248 3.9 36.5 1.0 C2 B:PEM502 4.0 52.8 1.0 C6 B:PEM502 4.0 46.3 1.0 CG2 B:VAL312 4.0 45.9 1.0 CZ2 B:TRP228 4.3 48.8 1.0 CG1 B:VAL245 4.3 36.2 1.0 CG1 B:VAL305 4.3 37.5 1.0 C1 B:PEM502 4.5 47.0 1.0 CG B:ARG248 4.6 43.2 1.0 O B:VAL245 4.7 35.9 1.0 H21 B:PEM502 4.7 63.4 1.0 HC6 B:PEM502 4.8 55.6 1.0 CZ3 B:TRP228 4.8 53.2 1.0 CD B:ARG248 4.8 49.9 1.0 CG1 B:VAL312 4.9 37.2 1.0 CB B:VAL312 4.9 42.5 1.0 CA B:VAL245 4.9 32.6 1.0 CG2 B:VAL245 5.0 32.1 1.0 CB B:VAL305 5.0 41.1 1.0 CB B:VAL245 5.0 35.5 1.0

A.Honda, S.Kamata, M.Akahane, Y.Machida, K.Uchii, Y.Shiiyama, Y.Habu, S.Miyawaki, C.Kaneko, T.Oyama, I.Ishii. Functional and Structural Insights Into Human Ppar Alpha / Delta / Gamma Subtype Selectivity of Bezafibrate, Fenofibric Acid, and Pemafibrate. Int J Mol Sci V. 23 2022.
ISSN: ESSN 1422-0067
PubMed: 35563117
DOI: 10.3390/IJMS23094726