Fluorine in PDB 2p4y: Crystal Structure of Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator

The structure of Crystal Structure of Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator, PDB code: 2p4y was solved by B.M.Mckeever, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.34 / 2.25
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	92.148, 59.859, 118.287, 90.00, 103.76, 90.00
R / Rfree (%)	n/a / n/a

The structure of Crystal Structure of Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator (pdb code 2p4y). 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 Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator, PDB code: 2p4y:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator


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 Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator within 5.0Å range: probe atom residue distance (Å) B Occ A:F478 b:41.4 occ:1.00 F21 A:C03478 0.0 41.4 1.0 C20 A:C03478 1.3 40.8 1.0 F23 A:C03478 2.2 41.3 1.0 F22 A:C03478 2.2 39.8 1.0 O19 A:C03478 2.2 37.1 1.0 O3 A:TRS479 3.2 63.7 1.0 C3 A:TRS479 3.3 63.8 1.0 CE1 A:PHE363 3.4 56.5 1.0 CZ A:PHE363 3.4 56.9 1.0 CE1 A:HIS449 3.4 40.4 1.0 C6 A:C03478 3.5 33.2 1.0 NE2 A:HIS449 4.0 38.9 1.0 ND1 A:HIS449 4.1 40.9 1.0 CE A:LYS367 4.2 34.6 1.0 C5 A:C03478 4.4 32.4 1.0 OG A:SER289 4.4 31.9 1.0 C A:TRS479 4.4 63.7 1.0 C1 A:C03478 4.4 34.4 1.0 N A:TRS479 4.4 65.4 1.0 CE2 A:TYR327 4.5 40.5 1.0 CB A:CYS285 4.6 43.7 1.0 CD1 A:PHE363 4.6 54.9 1.0 CE2 A:PHE363 4.6 56.4 1.0 OH A:TYR327 4.7 42.8 1.0 SD A:MET364 4.7 46.0 1.0 NZ A:LYS367 4.7 32.4 1.0 O1 A:TRS479 4.8 61.5 1.0 C1 A:TRS479 4.9 62.7 1.0 CD2 A:HIS449 5.0 38.9 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator


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 Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator within 5.0Å range: probe atom residue distance (Å) B Occ A:F478 b:39.8 occ:1.00 F22 A:C03478 0.0 39.8 1.0 C20 A:C03478 1.3 40.8 1.0 F21 A:C03478 2.2 41.4 1.0 F23 A:C03478 2.2 41.3 1.0 O19 A:C03478 2.3 37.1 1.0 C6 A:C03478 2.9 33.2 1.0 C5 A:C03478 3.3 32.4 1.0 SD A:MET364 3.5 46.0 1.0 CD2 A:LEU330 3.7 29.5 1.0 CE A:LYS367 3.8 34.6 1.0 C1 A:C03478 3.9 34.4 1.0 CE2 A:TYR327 4.1 40.5 1.0 CE A:MET364 4.2 48.0 1.0 CG A:LYS367 4.3 34.9 1.0 CZ A:PHE363 4.4 56.9 1.0 C4 A:C03478 4.5 34.0 1.0 CD2 A:TYR327 4.6 39.5 1.0 CD A:LYS367 4.6 35.3 1.0 CE1 A:PHE363 4.7 56.5 1.0 NZ A:LYS367 4.9 32.4 1.0 C2 A:C03478 4.9 34.8 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator


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 Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator within 5.0Å range: probe atom residue distance (Å) B Occ A:F478 b:41.3 occ:1.00 F23 A:C03478 0.0 41.3 1.0 C20 A:C03478 1.3 40.8 1.0 F21 A:C03478 2.2 41.4 1.0 F22 A:C03478 2.2 39.8 1.0 O19 A:C03478 2.2 37.1 1.0 C6 A:C03478 2.9 33.2 1.0 C1 A:C03478 3.2 34.4 1.0 CE2 A:TYR327 3.3 40.5 1.0 OG A:SER289 3.6 31.9 1.0 CG2 A:ILE326 3.9 32.8 1.0 OH A:TYR327 4.1 42.8 1.0 C5 A:C03478 4.1 32.4 1.0 CD2 A:TYR327 4.1 39.5 1.0 CZ A:TYR327 4.2 41.5 1.0 C3 A:TRS479 4.3 63.8 1.0 C2 A:C03478 4.4 34.8 1.0 O1 A:TRS479 4.6 61.5 1.0 O3 A:TRS479 4.7 63.7 1.0 CE A:LYS367 4.8 34.6 1.0 CD2 A:LEU330 4.8 29.5 1.0 CE1 A:HIS449 4.9 40.4 1.0 CB A:SER289 4.9 33.4 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator


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 Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator within 5.0Å range: probe atom residue distance (Å) B Occ B:F478 b:42.1 occ:1.00 F21 B:C03478 0.0 42.1 1.0 C20 B:C03478 1.3 41.1 1.0 F22 B:C03478 2.1 42.6 1.0 F23 B:C03478 2.1 45.5 1.0 O19 B:C03478 2.2 41.2 1.0 C6 B:C03478 3.5 38.5 1.0 CE1 B:HIS449 3.5 53.9 1.0 CZ B:PHE363 3.8 60.8 1.0 O B:HOH509 3.9 47.2 1.0 NE2 B:HIS449 4.1 53.4 1.0 OG B:SER289 4.1 45.2 1.0 CE1 B:PHE363 4.2 60.7 1.0 ND1 B:HIS449 4.2 53.6 1.0 C1 B:C03478 4.4 38.3 1.0 C5 B:C03478 4.4 38.6 1.0 CE B:MET364 4.5 54.4 1.0 CE2 B:TYR327 4.6 43.2 1.0 CE2 B:PHE363 4.7 59.5 1.0 CB B:CYS285 4.7 46.5 1.0 OH B:TYR327 4.7 48.0 1.0 CE B:LYS367 4.9 39.0 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator


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 Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator within 5.0Å range: probe atom residue distance (Å) B Occ B:F478 b:42.6 occ:1.00 F22 B:C03478 0.0 42.6 1.0 C20 B:C03478 1.3 41.1 1.0 F21 B:C03478 2.1 42.1 1.0 F23 B:C03478 2.2 45.5 1.0 O19 B:C03478 2.2 41.2 1.0 CE B:MET364 2.9 54.4 1.0 C6 B:C03478 3.0 38.5 1.0 C5 B:C03478 3.3 38.6 1.0 SD B:MET364 3.9 51.6 1.0 CE B:LYS367 4.1 39.0 1.0 C1 B:C03478 4.1 38.3 1.0 CZ B:PHE363 4.2 60.8 1.0 CD2 B:LEU330 4.2 30.5 1.0 CE2 B:TYR327 4.4 43.2 1.0 CE2 B:PHE363 4.5 59.5 1.0 C4 B:C03478 4.5 38.9 1.0 CE1 B:PHE363 4.8 60.7 1.0 CG B:LYS367 4.9 42.6 1.0 CB B:CYS285 4.9 46.5 1.0 CD B:LYS367 4.9 40.7 1.0 CE1 B:HIS449 4.9 53.9 1.0 CD2 B:TYR327 4.9 40.2 1.0 NZ B:LYS367 5.0 39.4 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator


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 Human Ppar-Gamma-Ligand Binding Domain Complexed with An Indole-Based Modulator within 5.0Å range: probe atom residue distance (Å) B Occ B:F478 b:45.5 occ:1.00 F23 B:C03478 0.0 45.5 1.0 C20 B:C03478 1.3 41.1 1.0 F21 B:C03478 2.1 42.1 1.0 F22 B:C03478 2.2 42.6 1.0 O19 B:C03478 2.2 41.2 1.0 C6 B:C03478 2.8 38.5 1.0 C1 B:C03478 3.2 38.3 1.0 CE2 B:TYR327 3.3 43.2 1.0 CG2 B:ILE326 3.8 33.5 1.0 OG B:SER289 3.8 45.2 1.0 C5 B:C03478 3.9 38.6 1.0 CD2 B:TYR327 4.0 40.2 1.0 CZ B:TYR327 4.3 44.6 1.0 OH B:TYR327 4.3 48.0 1.0 C2 B:C03478 4.4 37.1 1.0 CD2 B:LEU330 4.7 30.5 1.0 C4 B:C03478 4.9 38.9 1.0 CE B:MET364 5.0 54.4 1.0

M.Einstein, T.E.Akiyama, G.A.Castriota, C.F.Wang, B.Mckeever, R.T.Mosley, J.W.Becker, D.E.Moller, P.T.Meinke, H.B.Wood, J.P.Berger. The Differential Interactions of Peroxisome Proliferator-Activated Receptor Gamma Ligands with TYR473 Is A Physical Basis For Their Unique Biological Activities. Mol.Pharmacol. V. 73 62 2008.
ISSN: ISSN 0026-895X
PubMed: 17940191
DOI: 10.1124/MOL.107.041202