Fluorine in PDB 6tdc: Ppar Gamma Ligand Binding Domain in Complex with Mrl-871

The structure of Ppar Gamma Ligand Binding Domain in Complex with Mrl-871, PDB code: 6tdc was solved by R.M.J.M.De Vries, I.A.Leijten-Van De Gevel, K.H.N.Van Herk, L.Brunsveld, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.57 / 2.33
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	93.142, 93.142, 130.574, 90.00, 90.00, 120.00
R / Rfree (%)	20.1 / 23.9

The structure of Ppar Gamma Ligand Binding Domain in Complex with Mrl-871 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Ppar Gamma Ligand Binding Domain in Complex with Mrl-871 (pdb code 6tdc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Ppar Gamma Ligand Binding Domain in Complex with Mrl-871, PDB code: 6tdc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Ppar Gamma Ligand Binding Domain in Complex with Mrl-871


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ppar Gamma Ligand Binding Domain in Complex with Mrl-871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:55.0 occ:1.00 F2 A:4F1601 0.0 55.0 1.0 C15 A:4F1601 1.3 51.6 1.0 F A:4F1601 2.1 53.9 1.0 F1 A:4F1601 2.1 52.8 1.0 C14 A:4F1601 2.3 49.3 1.0 N A:4F1601 3.1 38.4 1.0 C9 A:4F1601 3.2 45.7 1.0 C13 A:4F1601 3.2 50.5 1.0 CG2 A:ILE354 3.4 32.9 1.0 C8 A:4F1601 3.5 56.3 1.0 N1 A:4F1601 3.5 47.7 1.0 OG A:SER317 4.0 62.3 1.0 C3 A:4F1601 4.0 39.3 1.0 C7 A:4F1601 4.0 45.9 1.0 CD2 A:LEU358 4.0 38.5 1.0 O2 A:4F1601 4.3 62.5 1.0 C10 A:4F1601 4.4 47.3 1.0 C12 A:4F1601 4.4 41.5 1.0 C6 A:4F1601 4.5 45.4 1.0 C16 A:4F1601 4.5 41.0 1.0 C21 A:4F1601 4.8 39.5 1.0 CB A:ILE354 4.9 39.8 1.0 C11 A:4F1601 4.9 41.6 1.0

Fluorine binding site 2 out of 3 in the Ppar Gamma Ligand Binding Domain in Complex with Mrl-871


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ppar Gamma Ligand Binding Domain in Complex with Mrl-871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:52.8 occ:1.00 F1 A:4F1601 0.0 52.8 1.0 C15 A:4F1601 1.3 51.6 1.0 F2 A:4F1601 2.1 55.0 1.0 F A:4F1601 2.1 53.9 1.0 C14 A:4F1601 2.4 49.3 1.0 C13 A:4F1601 2.7 50.5 1.0 NE2 A:HIS477 3.4 47.7 1.0 CE1 A:HIS477 3.5 48.2 1.0 CG2 A:ILE354 3.5 32.9 1.0 C9 A:4F1601 3.6 45.7 1.0 C12 A:4F1601 4.1 41.5 1.0 OG A:SER317 4.2 62.3 1.0 C8 A:4F1601 4.3 56.3 1.0 CD2 A:HIS477 4.6 44.8 1.0 ND1 A:HIS477 4.6 44.5 1.0 CB A:ILE354 4.7 39.8 1.0 O2 A:4F1601 4.7 62.5 1.0 C10 A:4F1601 4.7 47.3 1.0 N A:4F1601 4.8 38.4 1.0 N1 A:4F1601 4.9 47.7 1.0 C11 A:4F1601 4.9 41.6 1.0 CD1 A:ILE354 5.0 44.3 1.0 CE A:LYS395 5.0 52.4 1.0

Fluorine binding site 3 out of 3 in the Ppar Gamma Ligand Binding Domain in Complex with Mrl-871


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ppar Gamma Ligand Binding Domain in Complex with Mrl-871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:53.9 occ:1.00 F A:4F1601 0.0 53.9 1.0 C15 A:4F1601 1.3 51.6 1.0 F2 A:4F1601 2.1 55.0 1.0 F1 A:4F1601 2.1 52.8 1.0 C14 A:4F1601 2.4 49.3 1.0 C8 A:4F1601 2.7 56.3 1.0 C9 A:4F1601 2.9 45.7 1.0 O2 A:4F1601 3.0 62.5 1.0 CE A:LYS395 3.3 52.4 1.0 N1 A:4F1601 3.4 47.7 1.0 CE1 A:HIS477 3.5 48.2 1.0 C13 A:4F1601 3.6 50.5 1.0 N A:4F1601 3.8 38.4 1.0 CG A:LYS395 3.9 46.2 1.0 CD A:LYS395 4.0 52.3 1.0 NE2 A:HIS477 4.1 47.7 1.0 NZ A:LYS395 4.2 44.0 1.0 ND1 A:HIS477 4.2 44.5 1.0 C10 A:4F1601 4.2 47.3 1.0 CD2 A:LEU358 4.3 38.5 1.0 C16 A:4F1601 4.3 41.0 1.0 CG2 A:ILE354 4.6 32.9 1.0 C12 A:4F1601 4.7 41.5 1.0 CE1 A:TYR355 4.8 51.5 1.0 C7 A:4F1601 4.8 45.9 1.0 CD1 A:TYR355 4.9 44.9 1.0 C17 A:4F1601 4.9 44.2 1.0

I.A.Leijten-Van De Gevel, K.H.N.Van Herk, R.M.J.M.De Vries, L.Brunsveld. Binding of Ppar(Gamma) to MRL871 To Be Published.