Fluorine in PDB 3tkm: Crystal Structure Ppar Delta Binding GW0742

The structure of Crystal Structure Ppar Delta Binding GW0742, PDB code: 3tkm was solved by D.B.B.Trivella, F.H.Batista, I.Polikarpov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.35 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.466, 74.766, 96.287, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 24.5

The binding sites of Fluorine atom in the Crystal Structure Ppar Delta Binding GW0742 (pdb code 3tkm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure Ppar Delta Binding GW0742, PDB code: 3tkm:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure Ppar Delta Binding GW0742


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure Ppar Delta Binding GW0742 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:39.9 occ:1.00 FAE A:GW01 0.0 39.9 1.0 CAY A:GW01 1.3 28.9 1.0 CBC A:GW01 2.2 32.6 1.0 CAN A:GW01 2.3 31.9 1.0 FAF A:GW01 2.6 34.4 1.0 CBE A:GW01 2.6 36.2 1.0 FAH A:GW01 2.7 38.4 1.0 CG1 A:VAL305 3.4 21.9 1.0 CAL A:GW01 3.4 28.6 1.0 CAZ A:GW01 3.5 35.1 1.0 O A:HOH158 3.6 37.2 1.0 CB A:ARG248 3.7 22.1 1.0 FAG A:GW01 3.8 41.1 1.0 CAJ A:GW01 3.9 37.6 1.0 CZ3 A:TRP228 3.9 31.0 1.0 CB A:VAL305 3.9 21.2 1.0 CD A:ARG248 4.1 32.0 1.0 CH2 A:TRP228 4.3 28.6 1.0 O A:ARG248 4.4 22.4 1.0 OG1 A:THR252 4.4 38.9 1.0 C A:ARG248 4.5 23.6 1.0 CG A:ARG248 4.6 28.0 1.0 CBD A:GW01 4.7 35.0 1.0 CA A:ARG248 4.7 20.0 1.0 CG2 A:VAL305 4.8 16.1 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure Ppar Delta Binding GW0742


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure Ppar Delta Binding GW0742 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:34.4 occ:1.00 FAF A:GW01 0.0 34.4 1.0 CBE A:GW01 1.2 36.2 1.0 FAG A:GW01 2.0 41.1 1.0 FAH A:GW01 2.0 38.4 1.0 CBC A:GW01 2.3 32.6 1.0 FAE A:GW01 2.6 39.9 1.0 CAY A:GW01 2.8 28.9 1.0 CAL A:GW01 3.4 28.6 1.0 CB A:ARG248 3.5 22.1 1.0 CD A:ARG248 3.6 32.0 1.0 CG A:ARG248 3.9 28.0 1.0 CAN A:GW01 4.1 31.9 1.0 CH2 A:TRP228 4.2 28.6 1.0 CAJ A:GW01 4.5 37.6 1.0 CZ3 A:TRP228 4.6 31.0 1.0 CG2 A:VAL245 4.6 21.1 1.0 CG1 A:VAL245 4.7 21.6 1.0 CA A:VAL245 4.7 19.1 1.0 NE A:ARG248 4.7 34.1 1.0 CG2 A:VAL312 4.8 19.3 0.5 CD1 A:LEU219 4.8 25.0 1.0 O A:VAL245 4.9 15.6 1.0 CAZ A:GW01 4.9 35.1 1.0 CB A:VAL245 4.9 21.1 1.0 CA A:ARG248 5.0 20.0 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure Ppar Delta Binding GW0742


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure Ppar Delta Binding GW0742 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:41.1 occ:1.00 FAG A:GW01 0.0 41.1 1.0 CBE A:GW01 1.2 36.2 1.0 FAH A:GW01 1.9 38.4 1.0 FAF A:GW01 2.0 34.4 1.0 CBC A:GW01 2.3 32.6 1.0 CAL A:GW01 2.8 28.6 1.0 CAY A:GW01 3.5 28.9 1.0 CG2 A:VAL312 3.8 19.3 0.5 FAE A:GW01 3.8 39.9 1.0 CG2 A:VAL245 3.9 21.1 1.0 CG1 A:VAL245 4.0 21.6 1.0 CG2 A:VAL312 4.1 21.2 0.6 CG1 A:VAL312 4.1 21.2 0.5 CAJ A:GW01 4.1 37.6 1.0 CB A:VAL245 4.4 21.1 1.0 CB A:VAL312 4.4 19.7 0.6 CB A:VAL312 4.5 19.7 0.5 CD1 A:LEU219 4.6 25.0 1.0 CD2 A:LEU317 4.7 22.6 1.0 CAN A:GW01 4.7 31.9 1.0 CG1 A:VAL312 4.7 21.5 0.6 CE2 A:PHE316 4.8 28.5 1.0 CA A:VAL245 4.8 19.1 1.0 CAZ A:GW01 5.0 35.1 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure Ppar Delta Binding GW0742


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure Ppar Delta Binding GW0742 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:38.4 occ:1.00 FAH A:GW01 0.0 38.4 1.0 CBE A:GW01 1.2 36.2 1.0 FAG A:GW01 1.9 41.1 1.0 FAF A:GW01 2.0 34.4 1.0 CBC A:GW01 2.3 32.6 1.0 FAE A:GW01 2.7 39.9 1.0 CAY A:GW01 2.9 28.9 1.0 CG2 A:VAL312 2.9 19.3 0.5 CAL A:GW01 3.3 28.6 1.0 CG1 A:VAL305 3.6 21.9 1.0 CH2 A:TRP228 4.0 28.6 1.0 CB A:VAL312 4.1 19.7 0.6 CG2 A:VAL305 4.1 16.1 1.0 CB A:VAL312 4.1 19.7 0.5 CB A:VAL305 4.1 21.2 1.0 CAN A:GW01 4.2 31.9 1.0 CD1 A:ILE213 4.2 19.9 1.0 CG1 A:VAL312 4.2 21.5 0.6 CG2 A:VAL312 4.4 21.2 0.6 CG1 A:VAL312 4.4 21.2 0.5 CAJ A:GW01 4.4 37.6 1.0 CZ3 A:TRP228 4.6 31.0 1.0 CAZ A:GW01 4.8 35.1 1.0

F.A.Batista, D.B.Trivella, A.Bernardes, J.Gratieri, P.S.Oliveira, A.C.Figueira, P.Webb, I.Polikarpov. Structural Insights Into Human Peroxisome Proliferator Activated Receptor Delta (Ppar-Delta) Selective Ligand Binding. Plos One V. 7 33643 2012.
ISSN: ESSN 1932-6203
PubMed: 22606221
DOI: 10.1371/JOURNAL.PONE.0033643