Fluorine in PDB 4xuh: Ppargamma Ligand Binding Domain in Complex with Sulindac Sulfide

The structure of Ppargamma Ligand Binding Domain in Complex with Sulindac Sulfide, PDB code: 4xuh was solved by A.C.Puhl, I.Polikaporv, P.Webb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.82 / 2.22
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.770, 63.630, 119.650, 90.00, 102.38, 90.00
R / Rfree (%)	18.7 / 23

The binding sites of Fluorine atom in the Ppargamma Ligand Binding Domain in Complex with Sulindac Sulfide (pdb code 4xuh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Ppargamma Ligand Binding Domain in Complex with Sulindac Sulfide, PDB code: 4xuh:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Ppargamma Ligand Binding Domain in Complex with Sulindac Sulfide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ppargamma Ligand Binding Domain in Complex with Sulindac Sulfide within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:70.2 occ:1.00 F A:SFI501 0.0 70.2 1.0 C11 A:SFI501 1.4 80.4 1.0 C12 A:SFI501 2.3 77.2 1.0 C7 A:SFI501 2.5 85.3 1.0 C8 A:SFI501 3.6 73.1 1.0 C2 A:SFI501 3.7 80.0 1.0 CE A:MET364 3.7 56.4 1.0 SG A:CYS285 4.1 63.9 1.0 O A:HOH603 4.1 53.5 1.0 C4 A:SFI501 4.2 72.4 1.0 CD1 A:LEU330 4.2 40.1 1.0 CG1 A:VAL339 4.3 39.4 1.0 CG2 A:VAL339 4.3 38.4 1.0 SD A:MET364 4.5 59.3 1.0 CG2 A:ILE341 4.9 51.3 1.0 CB A:VAL339 4.9 40.0 1.0

Fluorine binding site 2 out of 4 in the Ppargamma Ligand Binding Domain in Complex with Sulindac Sulfide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ppargamma Ligand Binding Domain in Complex with Sulindac Sulfide within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:66.0 occ:1.00 F A:SFI502 0.0 66.0 1.0 C11 A:SFI502 1.4 61.8 1.0 C12 A:SFI502 2.3 51.4 1.0 C7 A:SFI502 2.5 61.8 1.0 CE1 A:TYR327 3.2 51.7 1.0 C8 A:SFI502 3.6 48.3 1.0 C2 A:SFI502 3.7 59.9 1.0 CD1 A:TYR327 3.7 49.8 1.0 CG2 A:ILE326 3.7 41.1 1.0 CD2 A:LEU330 4.0 42.4 1.0 C4 A:SFI502 4.2 54.8 1.0 CZ A:TYR327 4.3 52.4 1.0 OH A:TYR327 4.5 55.4 1.0 CE A:LYS367 4.9 50.5 1.0

Fluorine binding site 3 out of 4 in the Ppargamma Ligand Binding Domain in Complex with Sulindac Sulfide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ppargamma Ligand Binding Domain in Complex with Sulindac Sulfide within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:47.0 occ:1.00 F B:SFI501 0.0 47.0 1.0 C11 B:SFI501 1.3 40.5 1.0 C12 B:SFI501 2.3 36.4 1.0 C7 B:SFI501 2.4 39.4 1.0 CA B:SER289 2.8 33.2 1.0 CB B:SER289 3.1 34.6 1.0 N B:SER289 3.1 33.5 1.0 CG2 B:ILE326 3.5 34.2 1.0 C2 B:SFI501 3.6 44.7 1.0 C8 B:SFI501 3.6 34.0 1.0 C B:ARG288 3.7 40.7 1.0 O B:ARG288 3.9 38.5 1.0 CD1 B:ILE326 3.9 35.9 1.0 O B:CYS285 4.0 37.2 1.0 C4 B:SFI501 4.1 43.0 1.0 C B:SER289 4.2 33.3 1.0 CB B:ALA292 4.2 32.7 1.0 CG B:ARG288 4.2 40.1 1.0 CG1 B:ILE326 4.4 34.1 1.0 OG B:SER289 4.5 37.0 1.0 CB B:ARG288 4.5 41.7 1.0 O B:SER289 4.6 31.7 1.0 CB B:ILE326 4.6 33.8 1.0 C7 B:SFI502 4.6 44.2 1.0 C2 B:SFI502 4.7 41.8 1.0 CA B:ARG288 4.7 41.1 1.0 C11 B:SFI502 4.8 45.3 1.0 C4 B:SFI502 4.9 39.9 1.0 C12 B:SFI502 5.0 44.2 1.0

Fluorine binding site 4 out of 4 in the Ppargamma Ligand Binding Domain in Complex with Sulindac Sulfide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Ppargamma Ligand Binding Domain in Complex with Sulindac Sulfide within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:46.1 occ:1.00 F B:SFI502 0.0 46.1 1.0 C11 B:SFI502 1.4 45.3 1.0 C12 B:SFI502 2.3 44.2 1.0 C7 B:SFI502 2.5 44.2 1.0 CG2 B:ILE326 3.1 34.2 1.0 CB B:ILE326 3.2 33.8 1.0 CD2 B:HIS323 3.3 50.5 1.0 O B:HIS323 3.4 40.8 1.0 CA B:HIS323 3.5 43.4 1.0 C8 B:SFI502 3.6 42.6 1.0 C2 B:SFI502 3.7 41.8 1.0 CD1 B:ILE326 3.7 35.9 1.0 CG B:HIS323 3.9 49.1 1.0 C B:HIS323 3.9 41.4 1.0 CB B:HIS323 4.0 44.2 1.0 CG1 B:ILE326 4.0 34.1 1.0 CD1 B:TYR327 4.1 40.4 1.0 C4 B:SFI502 4.2 39.9 1.0 NE2 B:HIS323 4.4 53.4 1.0 CE1 B:TYR327 4.4 42.2 1.0 CA B:ILE326 4.4 32.2 1.0 N B:TYR327 4.4 34.3 1.0 O B:VAL322 4.6 30.2 1.0 C B:ILE326 4.6 32.9 1.0 NE2 B:HIS449 4.6 48.6 1.0 N B:HIS323 4.7 42.4 1.0 N B:ILE326 4.9 30.9 1.0 CD2 B:HIS449 4.9 47.1 1.0 O1 B:SFI502 4.9 53.6 1.0

A.C.Puhl, F.A.Milton, A.Cvoro, D.H.Sieglaff, J.C.Campos, A.Bernardes, C.S.Filgueira, J.L.Lindemann, T.Deng, F.A.Neves, I.Polikarpov, P.Webb. Mechanisms of Peroxisome Proliferator Activated Receptor Gamma Regulation By Non-Steroidal Anti-Inflammatory Drugs. Nucl Recept Signal V. 13 E004 2015.
ISSN: ISSN 1550-7629
PubMed: 26445566
DOI: 10.1621/NRS.13004