Fluorine in PDB 2ath: Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist

The structure of Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist, PDB code: 2ath was solved by N.Mahindroo, C.-F.Huang, S.-Y.Wu, H.-P.Hsieh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.28
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.780, 88.523, 57.565, 90.00, 90.43, 90.00
R / Rfree (%)	21.6 / 28.8

The binding sites of Fluorine atom in the Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist (pdb code 2ath). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist, PDB code: 2ath:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:36.2 occ:1.00 F34 A:3EA1001 0.0 36.2 1.0 C1 A:3EA1001 1.3 33.2 1.0 F33 A:3EA1001 2.2 33.3 1.0 F32 A:3EA1001 2.2 34.7 1.0 C2 A:3EA1001 2.4 34.2 1.0 C6 A:3EA1001 3.2 32.4 1.0 N3 A:3EA1001 3.3 34.0 1.0 O A:ILE281 3.5 26.3 1.0 C7 A:3EA1001 3.5 32.0 1.0 CG2 A:ILE281 3.7 26.8 1.0 CA A:ILE281 3.7 26.2 1.0 CG1 A:ILE281 3.8 27.2 1.0 CB A:ILE281 4.0 25.6 1.0 C A:ILE281 4.0 25.5 1.0 CA A:GLY284 4.1 24.0 1.0 C5 A:3EA1001 4.3 33.4 1.0 C A:GLY284 4.3 23.7 1.0 N A:CYS285 4.3 23.8 1.0 O4 A:3EA1001 4.4 34.3 1.0 SG A:CYS285 4.5 19.9 1.0 CE A:MET348 4.5 19.0 1.0 SD A:MET348 4.7 27.8 1.0 N A:GLY284 4.7 26.1 1.0 O A:ARG280 4.8 19.5 1.0 C8 A:3EA1001 4.8 33.4 1.0 N A:ILE281 5.0 23.0 1.0 O A:GLY284 5.0 22.9 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:33.3 occ:1.00 F33 A:3EA1001 0.0 33.3 1.0 C1 A:3EA1001 1.3 33.2 1.0 F34 A:3EA1001 2.2 36.2 1.0 F32 A:3EA1001 2.2 34.7 1.0 C2 A:3EA1001 2.4 34.2 1.0 C6 A:3EA1001 3.1 32.4 1.0 C7 A:3EA1001 3.3 32.0 1.0 CE A:MET348 3.4 19.0 1.0 N3 A:3EA1001 3.5 34.0 1.0 CD1 A:ILE341 3.6 24.5 1.0 CG2 A:ILE341 3.8 22.8 1.0 SD A:MET348 3.9 27.8 1.0 CB A:ILE341 4.2 22.1 1.0 C5 A:3EA1001 4.3 33.4 1.0 CG1 A:ILE341 4.5 24.5 1.0 O4 A:3EA1001 4.5 34.3 1.0 C8 A:3EA1001 4.7 33.4 1.0 CG1 A:ILE281 4.9 27.2 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:34.7 occ:1.00 F32 A:3EA1001 0.0 34.7 1.0 C1 A:3EA1001 1.3 33.2 1.0 F34 A:3EA1001 2.2 36.2 1.0 F33 A:3EA1001 2.2 33.3 1.0 C2 A:3EA1001 2.3 34.2 1.0 N3 A:3EA1001 2.7 34.0 1.0 C6 A:3EA1001 3.7 32.4 1.0 CA A:GLY284 4.0 24.0 1.0 O4 A:3EA1001 4.1 34.3 1.0 C A:GLY284 4.3 23.7 1.0 C5 A:3EA1001 4.5 33.4 1.0 O A:GLY284 4.5 22.9 1.0 C7 A:3EA1001 4.5 32.0 1.0 CD1 A:ILE341 4.7 24.5 1.0 N A:CYS285 4.9 23.8 1.0 CG2 A:ILE341 5.0 22.8 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F1002 b:43.0 occ:1.00 F34 B:3EA1002 0.0 43.0 1.0 C1 B:3EA1002 1.3 40.6 1.0 F32 B:3EA1002 2.1 42.6 1.0 F33 B:3EA1002 2.2 42.0 1.0 C2 B:3EA1002 2.3 39.2 1.0 C6 B:3EA1002 3.1 37.3 1.0 O B:ILE281 3.3 26.8 1.0 N3 B:3EA1002 3.3 38.6 1.0 C7 B:3EA1002 3.4 34.9 1.0 CG2 B:ILE281 3.6 17.1 1.0 CA B:ILE281 3.7 25.7 1.0 C B:ILE281 3.9 26.7 1.0 CB B:ILE281 4.0 22.9 1.0 CG1 B:ILE281 4.1 19.9 1.0 C5 B:3EA1002 4.2 37.0 1.0 CA B:GLY284 4.2 32.5 1.0 O4 B:3EA1002 4.4 38.7 1.0 C B:GLY284 4.5 32.0 1.0 N B:CYS285 4.5 31.5 1.0 O B:HOH112 4.6 42.4 1.0 CE B:MET348 4.6 22.4 1.0 SG B:CYS285 4.7 33.2 1.0 O B:ARG280 4.7 25.9 1.0 N B:GLY284 4.7 32.9 1.0 C8 B:3EA1002 4.8 33.9 1.0 N B:ILE281 4.9 26.3 1.0 SD B:MET348 4.9 21.3 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F1002 b:42.0 occ:1.00 F33 B:3EA1002 0.0 42.0 1.0 C1 B:3EA1002 1.3 40.6 1.0 F32 B:3EA1002 2.1 42.6 1.0 F34 B:3EA1002 2.2 43.0 1.0 C2 B:3EA1002 2.4 39.2 1.0 C6 B:3EA1002 3.1 37.3 1.0 CE B:MET348 3.3 22.4 1.0 C7 B:3EA1002 3.3 34.9 1.0 CD1 B:ILE341 3.4 26.0 1.0 N3 B:3EA1002 3.5 38.6 1.0 SD B:MET348 4.1 21.3 1.0 CG2 B:ILE341 4.1 24.8 1.0 C5 B:3EA1002 4.3 37.0 1.0 CB B:ILE341 4.4 21.6 1.0 O4 B:3EA1002 4.5 38.7 1.0 CG1 B:ILE341 4.5 22.5 1.0 C8 B:3EA1002 4.7 33.9 1.0 CG2 B:ILE281 5.0 17.1 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Ligand Binding Domain of Human Ppar-Gamma Im Complex with An Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F1002 b:42.6 occ:1.00 F32 B:3EA1002 0.0 42.6 1.0 C1 B:3EA1002 1.3 40.6 1.0 F33 B:3EA1002 2.1 42.0 1.0 F34 B:3EA1002 2.1 43.0 1.0 C2 B:3EA1002 2.4 39.2 1.0 N3 B:3EA1002 2.7 38.6 1.0 C6 B:3EA1002 3.7 37.3 1.0 O4 B:3EA1002 4.1 38.7 1.0 CD2 B:LEU270 4.2 88.4 1.0 CA B:GLY284 4.2 32.5 1.0 C B:GLY284 4.5 32.0 1.0 C7 B:3EA1002 4.5 34.9 1.0 C5 B:3EA1002 4.6 37.0 1.0 CD1 B:ILE341 4.6 26.0 1.0 O B:GLY284 4.7 32.9 1.0 O B:HOH112 4.8 42.4 1.0

N.Mahindroo, C.-F.Huang, Y.-H.Peng, C.-C.Wang, C.-C.Liao, T.-W.Lien, S.K.Chittimalla, W.-J.Huang, C.-H.Chai, E.Prakash, C.-P.Chen, T.-A.Hsu, C.-H.Peng, I.-L.Lu, L.-H.Lee, Y.-W.Chang, W.-C.Chen, Y.-C.Chou, C.-T.Chen, C.M.V.Goparaju, Y.-S.Chen, S.-J.Lan, M.-C.Yu, X.Chen, Y.-S.Chao, S.-Y.Wu, H.-P.Hsieh. Novel Indole-Based Peroxisome Proliferator-Activated Receptor Agonists: Design, Sar, Structural Biology, and Biological Activities J.Med.Chem. V. 48 8194 2005.
ISSN: ISSN 0022-2623
PubMed: 16366601
DOI: 10.1021/JM0506930