Fluorine in PDB 2g0g: Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities

The structure of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities, PDB code: 2g0g was solved by I.L.Lu, Y.H.Peng, C.F.Huang, Y.T.Lin, J.T.A.Hsu, S.Y.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.419, 88.805, 58.258, 90.00, 89.99, 90.00
R / Rfree (%)	21.6 / 26.4

The binding sites of Fluorine atom in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities (pdb code 2g0g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities, PDB code: 2g0g:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:84.8 occ:1.00 F40 A:SP0101 0.0 84.8 1.0 C23 A:SP0101 1.3 82.7 1.0 C22 A:SP0101 2.3 81.5 1.0 C24 A:SP0101 2.4 82.3 1.0 C21 A:SP0101 3.6 82.7 1.0 C25 A:SP0101 3.7 81.6 1.0 CB A:ARG288 3.8 56.3 1.0 N A:SER289 3.9 51.0 1.0 OG A:SER289 4.0 47.5 1.0 C A:ARG288 4.0 53.8 1.0 C26 A:SP0101 4.1 81.5 1.0 O A:CYS285 4.1 65.1 1.0 CA A:SER289 4.3 49.6 1.0 O A:ARG288 4.3 52.2 1.0 CG2 A:ILE326 4.4 29.1 1.0 NE A:ARG288 4.4 58.4 1.0 CA A:ARG288 4.6 55.6 1.0 CG A:ARG288 4.6 59.0 1.0 CB A:SER289 4.8 49.4 1.0 S18 A:SP0101 5.0 85.3 1.0

Fluorine binding site 2 out of 2 in the Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure-Based Drug Design of A Novel Family of Ppar Partial Agonists: Virtual Screening, X-Ray Crystallography and in Vitro/in Vivo Biological Activities within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:81.4 occ:1.00 F27 A:SP0101 0.0 81.4 1.0 C14 A:SP0101 1.3 78.8 1.0 C15 A:SP0101 2.3 78.6 1.0 C13 A:SP0101 2.4 78.7 1.0 CE2 A:TYR473 3.3 68.0 1.0 CD1 A:LEU465 3.4 70.9 1.0 CD1 A:LEU469 3.5 62.8 1.0 C16 A:SP0101 3.6 79.2 1.0 C12 A:SP0101 3.6 80.1 1.0 CG A:LEU465 3.8 71.7 1.0 OH A:TYR473 3.9 64.5 1.0 CZ A:TYR473 4.0 67.4 1.0 C11 A:SP0101 4.1 81.7 1.0 CD2 A:TYR473 4.2 67.2 1.0 CB A:LEU469 4.2 64.8 1.0 CB A:GLN286 4.3 63.5 1.0 CG A:LEU469 4.3 65.1 1.0 CB A:LEU465 4.6 70.8 1.0 CD2 A:LEU469 4.6 62.4 1.0 CA A:GLN286 4.6 63.4 1.0 CG A:GLN286 4.6 65.5 1.0 CD A:GLN286 4.7 66.0 1.0 NE2 A:GLN286 4.9 62.2 1.0 CD2 A:LEU465 5.0 75.2 1.0 OE1 A:GLN286 5.0 67.4 1.0

I.L.Lu, C.F.Huang, Y.H.Peng, Y.T.Lin, H.P.Hsieh, C.T.Chen, T.W.Lien, H.J.Lee, N.Mahindroo, E.Prakash, A.Yueh, H.Y.Chen, C.M.Goparaju, X.Chen, C.C.Liao, Y.S.Chao, J.T.Hsu, S.Y.Wu. Structure-Based Drug Design of A Novel Family of Ppargamma Partial Agonists: Virtual Screening, X-Ray Crystallography, and in Vitro/in Vivo Biological Activities J.Med.Chem. V. 49 2703 2006.
ISSN: ISSN 0022-2623
PubMed: 16640330
DOI: 10.1021/JM051129S