Fluorine in PDB 1kkq: Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif

The structure of Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif, PDB code: 1kkq was solved by H.E.Xu, T.B.Stanley, V.G.Montana, M.H.Lambert, B.G.Shearer, J.E.Cobb, D.D.Mckee, C.M.Galardi, R.T.Nolte, D.J.Parks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.99 / 3.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	103.409, 112.773, 123.954, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif (pdb code 1kkq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif, PDB code: 1kkq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif


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 Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif within 5.0Å range: probe atom residue distance (Å) B Occ A:F775 b:90.0 occ:1.00 F1Q A:471775 0.0 90.0 1.0 C1N A:471775 1.4 88.4 1.0 F1P A:471775 2.2 89.8 1.0 F1O A:471775 2.2 89.4 1.0 C1K A:471775 2.4 87.3 1.0 C1J A:471775 2.8 86.4 1.0 O A:GLU269 2.8 98.0 1.0 CD1 A:PHE351 3.3 66.2 1.0 C1L A:471775 3.6 86.6 1.0 C A:GLU269 3.9 97.8 1.0 CG A:PHE351 3.9 65.5 1.0 CE1 A:PHE351 4.0 67.6 1.0 CD1 A:LEU347 4.1 51.2 1.0 CB A:ILE272 4.1 85.1 1.0 CB A:PHE351 4.1 63.8 1.0 C1I A:471775 4.1 86.4 1.0 CA A:GLU269 4.4 99.6 1.0 CD1 A:ILE354 4.5 44.3 1.0 N A:PHE273 4.6 90.4 1.0 CD1 A:ILE272 4.6 83.5 1.0 CG1 A:ILE272 4.6 84.3 1.0 CB A:PHE273 4.6 94.9 1.0 C1M A:471775 4.7 86.4 1.0 CG2 A:ILE272 4.8 85.0 1.0 C A:ILE272 4.9 88.4 1.0 CB A:GLU269 4.9 99.3 1.0 CA A:PHE351 4.9 62.8 1.0 C1H A:471775 5.0 85.9 1.0 CA A:PHE273 5.0 92.3 1.0

Fluorine binding site 2 out of 12 in the Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif


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 Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif within 5.0Å range: probe atom residue distance (Å) B Occ A:F775 b:89.8 occ:1.00 F1P A:471775 0.0 89.8 1.0 C1N A:471775 1.4 88.4 1.0 F1Q A:471775 2.2 90.0 1.0 F1O A:471775 2.2 89.4 1.0 C1K A:471775 2.4 87.3 1.0 C1L A:471775 3.0 86.6 1.0 C1J A:471775 3.4 86.4 1.0 O A:PHE351 3.7 62.1 1.0 CD1 A:ILE354 3.8 44.3 1.0 CG1 A:ILE354 3.9 44.3 1.0 CB A:PHE351 3.9 63.8 1.0 CD1 A:LEU347 4.0 51.2 1.0 CB A:ILE354 4.0 44.2 1.0 CD1 A:PHE351 4.1 66.2 1.0 C A:PHE351 4.1 61.5 1.0 CA A:PHE351 4.2 62.8 1.0 C1M A:471775 4.2 86.4 1.0 CG A:PHE351 4.4 65.5 1.0 C1I A:471775 4.5 86.4 1.0 C1H A:471775 4.9 85.9 1.0 CG2 A:ILE354 4.9 43.8 1.0 O A:GLU269 5.0 98.0 1.0 N A:CYS352 5.0 59.5 1.0

Fluorine binding site 3 out of 12 in the Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif


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 Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif within 5.0Å range: probe atom residue distance (Å) B Occ A:F775 b:89.4 occ:1.00 F1O A:471775 0.0 89.4 1.0 C1N A:471775 1.4 88.4 1.0 F1Q A:471775 2.2 90.0 1.0 F1P A:471775 2.2 89.8 1.0 C1K A:471775 2.4 87.3 1.0 C1L A:471775 2.9 86.6 1.0 CG2 A:ILE272 3.3 85.0 1.0 CB A:ILE272 3.3 85.1 1.0 C1J A:471775 3.5 86.4 1.0 CD1 A:ILE272 3.7 83.5 1.0 CD1 A:LEU347 3.8 51.2 1.0 CG1 A:ILE272 4.0 84.3 1.0 C1M A:471775 4.2 86.4 1.0 CD2 A:LEU344 4.4 35.7 1.0 O A:GLU269 4.5 98.0 1.0 C1I A:471775 4.6 86.4 1.0 CA A:ILE272 4.6 87.0 1.0 C A:ILE272 4.7 88.4 1.0 C1H A:471775 4.9 85.9 1.0 O A:ILE272 5.0 88.7 1.0 N A:PHE273 5.0 90.4 1.0

Fluorine binding site 4 out of 12 in the Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif


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 Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif within 5.0Å range: probe atom residue distance (Å) B Occ B:F776 b:98.8 occ:1.00 F1Q B:471776 0.0 98.8 1.0 C1N B:471776 1.4 98.5 1.0 F1O B:471776 2.2 98.1 1.0 F1P B:471776 2.2 98.9 1.0 C1K B:471776 2.4 98.5 1.0 C1L B:471776 2.8 98.6 1.0 O B:PHE351 3.2 56.2 1.0 C1J B:471776 3.5 98.5 1.0 CB B:ILE354 3.7 34.0 1.0 CD1 B:ILE354 3.8 33.5 1.0 C1M B:471776 4.1 98.3 1.0 CG2 B:ILE354 4.2 34.4 1.0 C B:PHE351 4.2 56.2 1.0 CG1 B:ILE354 4.2 33.3 1.0 CB B:PHE351 4.4 58.3 1.0 CD2 B:LEU344 4.5 27.4 1.0 CG B:MET355 4.5 25.1 1.0 CD2 B:LEU347 4.5 47.3 1.0 N B:MET355 4.5 31.2 1.0 CA B:PHE351 4.6 57.7 1.0 C1I B:471776 4.6 98.4 1.0 CB B:MET355 4.8 27.7 1.0 CA B:ILE354 4.9 34.2 1.0 C1H B:471776 4.9 98.0 1.0 CD1 B:PHE351 4.9 59.5 1.0

Fluorine binding site 5 out of 12 in the Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif


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 Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif within 5.0Å range: probe atom residue distance (Å) B Occ B:F776 b:98.9 occ:1.00 F1P B:471776 0.0 98.9 1.0 C1N B:471776 1.4 98.5 1.0 F1O B:471776 2.2 98.1 1.0 F1Q B:471776 2.2 98.8 1.0 C1K B:471776 2.3 98.5 1.0 C1L B:471776 3.0 98.6 1.0 C1J B:471776 3.3 98.5 1.0 CG2 B:ILE272 3.3 0.3 1.0 CD2 B:LEU344 3.6 27.4 1.0 CB B:ILE272 3.9 0.0 1.0 CD2 B:LEU347 4.2 47.3 1.0 C1M B:471776 4.3 98.3 1.0 CD1 B:ILE272 4.4 0.7 1.0 C1I B:471776 4.4 98.4 1.0 C3E B:471776 4.7 99.5 1.0 CG1 B:ILE272 4.7 0.3 1.0 C1H B:471776 4.9 98.0 1.0 C B:ILE272 4.9 0.3 1.0 O B:ILE272 5.0 0.0 1.0

Fluorine binding site 6 out of 12 in the Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif


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 Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif within 5.0Å range: probe atom residue distance (Å) B Occ B:F776 b:98.1 occ:1.00 F1O B:471776 0.0 98.1 1.0 C1N B:471776 1.4 98.5 1.0 F1Q B:471776 2.2 98.8 1.0 F1P B:471776 2.2 98.9 1.0 C1K B:471776 2.4 98.5 1.0 C1J B:471776 2.8 98.5 1.0 C1L B:471776 3.6 98.6 1.0 CD1 B:PHE351 3.7 59.5 1.0 CB B:PHE351 3.9 58.3 1.0 CD1 B:ILE354 4.1 33.5 1.0 C1I B:471776 4.1 98.4 1.0 CG B:PHE351 4.1 58.9 1.0 O B:GLU269 4.2 0.5 1.0 CD2 B:LEU347 4.2 47.3 1.0 O B:PHE351 4.3 56.2 1.0 CB B:ILE272 4.5 0.0 1.0 CE1 B:PHE351 4.6 60.3 1.0 CG2 B:ILE272 4.6 0.3 1.0 CA B:PHE351 4.7 57.7 1.0 C1M B:471776 4.7 98.3 1.0 CD1 B:ILE272 4.7 0.7 1.0 N B:PHE273 4.8 99.9 1.0 C B:PHE351 4.9 56.2 1.0 C1H B:471776 4.9 98.0 1.0

Fluorine binding site 7 out of 12 in the Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif within 5.0Å range: probe atom residue distance (Å) B Occ C:F777 b:75.3 occ:1.00 F1Q C:471777 0.0 75.3 1.0 C1N C:471777 1.4 75.2 1.0 F1P C:471777 2.2 75.5 1.0 F1O C:471777 2.2 73.8 1.0 C1K C:471777 2.4 75.9 1.0 C1J C:471777 2.8 76.5 1.0 CB C:PHE351 3.5 61.8 1.0 CG C:PHE351 3.6 62.7 1.0 C1L C:471777 3.6 76.2 1.0 O C:PHE351 3.6 60.6 1.0 CD2 C:PHE351 3.7 62.9 1.0 CA C:PHE351 4.1 61.4 1.0 C1I C:471777 4.1 76.1 1.0 C C:PHE351 4.2 60.5 1.0 CD1 C:LEU347 4.2 58.0 1.0 CB C:GLU269 4.3 0.6 1.0 CD1 C:PHE351 4.4 63.2 1.0 CE2 C:PHE351 4.5 62.6 1.0 C1M C:471777 4.7 76.3 1.0 O C:ILE272 4.8 99.1 1.0 O C:GLU269 4.9 0.6 1.0 CA C:GLU269 4.9 0.3 1.0 CD1 C:ILE354 4.9 50.8 1.0 C1H C:471777 4.9 76.7 1.0

Fluorine binding site 8 out of 12 in the Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif within 5.0Å range: probe atom residue distance (Å) B Occ C:F777 b:75.5 occ:1.00 F1P C:471777 0.0 75.5 1.0 C1N C:471777 1.4 75.2 1.0 F1Q C:471777 2.2 75.3 1.0 F1O C:471777 2.2 73.8 1.0 C1K C:471777 2.4 75.9 1.0 C1L C:471777 3.0 76.2 1.0 O C:PHE351 3.3 60.6 1.0 C1J C:471777 3.4 76.5 1.0 O C:HOH806 3.6 84.1 1.0 CD2 C:LEU344 3.9 39.0 1.0 CD1 C:LEU347 4.2 58.0 1.0 C1M C:471777 4.2 76.3 1.0 C C:PHE351 4.3 60.5 1.0 C1I C:471777 4.5 76.1 1.0 CB C:ILE354 4.6 51.9 1.0 CB C:MET355 4.8 43.6 1.0 CB C:PHE351 4.8 61.8 1.0 CG2 C:ILE354 4.8 52.0 1.0 O C:LEU344 4.8 45.5 1.0 C1H C:471777 4.9 76.7 1.0 CB C:LEU344 4.9 42.5 1.0 CG C:LEU344 4.9 40.0 1.0 CA C:PHE351 4.9 61.4 1.0 N C:MET355 4.9 48.6 1.0

Fluorine binding site 9 out of 12 in the Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif within 5.0Å range: probe atom residue distance (Å) B Occ C:F777 b:73.8 occ:1.00 F1O C:471777 0.0 73.8 1.0 C1N C:471777 1.4 75.2 1.0 F1Q C:471777 2.2 75.3 1.0 F1P C:471777 2.2 75.5 1.0 C1K C:471777 2.4 75.9 1.0 C1L C:471777 2.9 76.2 1.0 CG2 C:ILE272 3.3 98.2 1.0 O C:ILE272 3.3 99.1 1.0 C1J C:471777 3.5 76.5 1.0 CB C:ILE272 3.7 98.5 1.0 CD1 C:LEU347 4.0 58.0 1.0 CD2 C:LEU344 4.1 39.0 1.0 C1M C:471777 4.2 76.3 1.0 C C:ILE272 4.2 99.2 1.0 C1I C:471777 4.6 76.1 1.0 CA C:ILE272 4.6 99.4 1.0 CD1 C:ILE272 4.7 97.5 1.0 CA C:GLU269 4.8 0.3 1.0 CG1 C:ILE272 4.8 97.8 1.0 CB C:GLU269 4.8 0.6 1.0 C1H C:471777 4.9 76.7 1.0 O C:GLU269 5.0 0.6 1.0

Fluorine binding site 10 out of 12 in the Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of the Human Ppar-Alpha Ligand-Binding Domain in Complex with An Antagonist GW6471 and A Smrt Corepressor Motif within 5.0Å range: probe atom residue distance (Å) B Occ D:F778 b:0.8 occ:1.00 F1Q D:471778 0.0 0.8 1.0 C1N D:471778 1.4 0.7 1.0 F1P D:471778 2.2 0.1 1.0 F1O D:471778 2.2 0.0 1.0 C1K D:471778 2.4 0.2 1.0 CB D:PHE351 3.1 56.0 1.0 C1J D:471778 3.2 0.9 1.0 C1L D:471778 3.2 0.1 1.0 CD1 D:PHE351 3.2 55.1 1.0 CG D:PHE351 3.5 55.3 1.0 CA D:PHE351 3.8 57.5 1.0 CD1 D:ILE354 3.9 33.8 1.0 C D:PHE351 4.3 56.9 1.0 O D:PHE351 4.3 56.9 1.0 CB D:ILE354 4.3 35.8 1.0 CE1 D:PHE351 4.3 53.7 1.0 C1I D:471778 4.4 0.1 1.0 C1M D:471778 4.4 0.5 1.0 CD1 D:LEU347 4.4 52.6 1.0 CG1 D:ILE354 4.4 35.8 1.0 CD2 D:PHE351 4.7 54.8 1.0 O D:GLU269 4.7 0.1 1.0 CG2 D:ILE354 4.8 34.1 1.0 C1H D:471778 4.9 0.2 1.0

H.E.Xu, T.B.Stanley, V.G.Montana, M.H.Lambert, B.G.Shearer, J.E.Cobb, D.D.Mckee, C.M.Galardi, K.D.Plunket, R.T.Nolte, D.J.Parks, J.T.Moore, S.A.Kliewer, T.M.Willson, J.B.Stimmel. Structural Basis For Antagonist-Mediated Recruitment of Nuclear Co-Repressors By Pparalpha. Nature V. 415 813 2002.
ISSN: ISSN 0028-0836
PubMed: 11845213