Fluorine in PDB 2g0h: 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: 2g0h 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 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.301, 88.897, 58.451, 90.00, 90.80, 90.00
R / Rfree (%)	23.8 / 29.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

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 2g0h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 14 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: 2g0h:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 14 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:74.4 occ:1.00 F35 A:SP3101 0.0 74.4 1.0 C32 A:SP3101 1.3 70.2 1.0 C33 A:SP3101 2.3 67.5 1.0 C31 A:SP3101 2.4 69.0 1.0 CE2 A:TYR473 2.9 58.7 1.0 CD1 A:LEU469 3.3 48.9 1.0 CD2 A:LEU465 3.5 72.8 1.0 OH A:TYR473 3.5 54.3 1.0 C34 A:SP3101 3.6 65.0 1.0 C30 A:SP3101 3.6 68.5 1.0 CZ A:TYR473 3.6 58.3 1.0 CD2 A:TYR473 3.8 57.7 1.0 CB A:LEU469 3.9 52.5 1.0 CG A:GLN286 3.9 55.2 1.0 CG A:LEU469 4.0 50.8 1.0 CG A:LEU465 4.0 68.8 1.0 C29 A:SP3101 4.1 66.0 1.0 CD2 A:LEU469 4.3 51.2 1.0 CD A:GLN286 4.6 58.6 1.0 CB A:GLN286 4.7 56.0 1.0 CA A:GLN286 4.7 55.9 1.0 CD2 A:LEU453 4.7 53.0 1.0 CD1 A:LEU465 4.9 69.0 1.0 CE1 A:TYR473 4.9 58.6 1.0

Fluorine binding site 2 out of 14 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:64.9 occ:1.00 F28 A:SP3101 0.0 64.9 1.0 C25 A:SP3101 1.3 64.2 1.0 F27 A:SP3101 2.2 65.9 1.0 F26 A:SP3101 2.2 60.3 1.0 C19 A:SP3101 2.3 61.0 1.0 C18 A:SP3101 2.7 61.8 1.0 CG2 A:ILE341 3.2 59.1 1.0 C20 A:SP3101 3.6 59.8 1.0 C17 A:SP3101 4.1 62.2 1.0 CG2 A:VAL339 4.1 57.1 1.0 SG A:CYS285 4.3 51.3 1.0 CB A:ILE341 4.4 59.8 1.0 O A:LEU340 4.4 59.9 1.0 CD1 A:LEU330 4.6 42.6 1.0 CG1 A:VAL339 4.6 55.2 1.0 C15 A:SP3101 4.7 55.9 1.0 CA A:ILE341 4.8 59.5 1.0 CD2 A:LEU330 4.8 41.8 1.0 F23 A:SP3101 4.9 65.9 1.0 C16 A:SP3101 4.9 57.1 1.0

Fluorine binding site 3 out of 14 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 3 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:60.3 occ:1.00 F26 A:SP3101 0.0 60.3 1.0 C25 A:SP3101 1.3 64.2 1.0 F27 A:SP3101 2.0 65.9 1.0 F28 A:SP3101 2.2 64.9 1.0 C19 A:SP3101 2.4 61.0 1.0 C20 A:SP3101 2.9 59.8 1.0 SG A:CYS285 3.4 51.3 1.0 C18 A:SP3101 3.6 61.8 1.0 SD A:MET364 3.7 56.3 1.0 C15 A:SP3101 4.2 55.9 1.0 CG2 A:ILE341 4.4 59.1 1.0 CG A:MET364 4.5 57.6 1.0 CE A:MET364 4.6 58.9 1.0 C17 A:SP3101 4.7 62.2 1.0 C10 A:SP3101 4.8 67.8 1.0 CG1 A:VAL339 4.9 55.2 1.0 CB A:CYS285 4.9 57.5 1.0 C16 A:SP3101 5.0 57.1 1.0

Fluorine binding site 4 out of 14 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 4 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:65.9 occ:1.00 F27 A:SP3101 0.0 65.9 1.0 C25 A:SP3101 1.3 64.2 1.0 F26 A:SP3101 2.0 60.3 1.0 F28 A:SP3101 2.2 64.9 1.0 C19 A:SP3101 2.5 61.0 1.0 C20 A:SP3101 3.2 59.8 1.0 C18 A:SP3101 3.4 61.8 1.0 SD A:MET364 3.5 56.3 1.0 CG2 A:VAL339 3.6 57.1 1.0 CG1 A:VAL339 3.7 55.2 1.0 CD2 A:LEU330 3.7 41.8 1.0 CB A:VAL339 4.2 55.6 1.0 CD1 A:LEU330 4.3 42.6 1.0 CG A:LEU330 4.3 42.2 1.0 CE A:MET334 4.4 44.2 1.0 C15 A:SP3101 4.5 55.9 1.0 CG A:MET364 4.5 57.6 1.0 CG2 A:ILE341 4.6 59.1 1.0 C17 A:SP3101 4.7 62.2 1.0 CE A:MET364 4.9 58.9 1.0

Fluorine binding site 5 out of 14 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 5 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:65.8 occ:1.00 F24 A:SP3101 0.0 65.8 1.0 C21 A:SP3101 1.3 60.5 1.0 F23 A:SP3101 2.1 65.9 1.0 F22 A:SP3101 2.1 60.5 1.0 C17 A:SP3101 2.3 62.2 1.0 C16 A:SP3101 2.7 57.1 1.0 CG2 A:ILE326 3.3 34.1 1.0 C18 A:SP3101 3.4 61.8 1.0 C15 A:SP3101 4.0 55.9 1.0 O A:HOH36 4.2 42.4 1.0 CB A:ALA292 4.4 41.0 1.0 CB A:ILE326 4.4 34.6 1.0 CG1 A:ILE326 4.4 37.0 1.0 NE A:ARG288 4.6 57.4 1.0 C19 A:SP3101 4.6 61.0 1.0 NH2 A:ARG288 4.6 54.4 1.0 CD2 A:LEU330 4.6 41.8 1.0 O14 A:SP3101 4.6 61.5 1.0 CD1 A:LEU330 4.7 42.6 1.0 O A:ILE326 4.8 34.9 1.0 C20 A:SP3101 4.8 59.8 1.0 CD1 A:ILE326 4.8 35.8 1.0 CA A:SER289 4.8 45.3 1.0 OG A:SER289 4.9 47.5 1.0 CA A:ILE326 4.9 34.4 1.0 O A:ARG288 5.0 41.8 1.0 CZ A:ARG288 5.0 55.9 1.0 N A:SER289 5.0 43.6 1.0

Fluorine binding site 6 out of 14 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 6 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:60.5 occ:1.00 F22 A:SP3101 0.0 60.5 1.0 C21 A:SP3101 1.3 60.5 1.0 F24 A:SP3101 2.1 65.8 1.0 F23 A:SP3101 2.2 65.9 1.0 C17 A:SP3101 2.3 62.2 1.0 C16 A:SP3101 2.9 57.1 1.0 N A:SER289 3.1 43.6 1.0 C A:ARG288 3.2 45.0 1.0 CB A:ARG288 3.3 47.9 1.0 C18 A:SP3101 3.4 61.8 1.0 O A:ARG288 3.4 41.8 1.0 CA A:SER289 3.5 45.3 1.0 NE A:ARG288 3.6 57.4 1.0 OG A:SER289 3.7 47.5 1.0 CG A:ARG288 3.8 52.4 1.0 CA A:ARG288 3.9 47.1 1.0 O A:CYS285 4.0 55.1 1.0 CD A:ARG288 4.1 55.7 1.0 C15 A:SP3101 4.2 55.9 1.0 CB A:SER289 4.2 45.0 1.0 CZ A:ARG288 4.4 55.9 1.0 CB A:ALA292 4.5 41.0 1.0 C19 A:SP3101 4.6 61.0 1.0 NH2 A:ARG288 4.6 54.4 1.0 C A:SER289 4.7 44.3 1.0 C20 A:SP3101 4.9 59.8 1.0 N A:ARG288 4.9 49.2 1.0

Fluorine binding site 7 out of 14 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 7 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:65.9 occ:1.00 F23 A:SP3101 0.0 65.9 1.0 C21 A:SP3101 1.3 60.5 1.0 F24 A:SP3101 2.1 65.8 1.0 F22 A:SP3101 2.2 60.5 1.0 C17 A:SP3101 2.4 62.2 1.0 C18 A:SP3101 2.8 61.8 1.0 NE A:ARG288 3.0 57.4 1.0 O A:HOH36 3.5 42.4 1.0 NH2 A:ARG288 3.6 54.4 1.0 C16 A:SP3101 3.6 57.1 1.0 CZ A:ARG288 3.8 55.9 1.0 CG A:ARG288 3.9 52.4 1.0 CD A:ARG288 4.0 55.7 1.0 CB A:ARG288 4.2 47.9 1.0 C19 A:SP3101 4.2 61.0 1.0 CD1 A:LEU330 4.4 42.6 1.0 O A:ARG288 4.7 41.8 1.0 C15 A:SP3101 4.7 55.9 1.0 C A:ARG288 4.8 45.0 1.0 F28 A:SP3101 4.9 64.9 1.0 CB A:ALA292 5.0 41.0 1.0

Fluorine binding site 8 out of 14 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 8 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 B:F201 b:65.8 occ:1.00 F35 B:SP3201 0.0 65.8 1.0 C32 B:SP3201 1.3 62.1 1.0 C33 B:SP3201 2.4 60.8 1.0 C31 B:SP3201 2.4 58.6 1.0 CD1 B:LEU469 3.2 0.7 1.0 C30 B:SP3201 3.6 58.6 1.0 C34 B:SP3201 3.6 59.8 1.0 CG B:GLN286 3.7 42.7 1.0 CG B:LEU469 3.9 0.3 1.0 CD2 B:LEU469 3.9 0.6 1.0 O B:HOH70 3.9 40.4 1.0 OH B:TYR473 4.1 0.8 1.0 C29 B:SP3201 4.1 61.1 1.0 NE2 B:GLN286 4.2 40.4 1.0 CA B:GLN286 4.4 38.9 1.0 CB B:GLN286 4.5 40.3 1.0 CD B:GLN286 4.5 39.4 1.0 CD2 B:LEU453 5.0 48.4 1.0

Fluorine binding site 9 out of 14 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 9 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 B:F201 b:65.7 occ:1.00 F28 B:SP3201 0.0 65.7 1.0 C25 B:SP3201 1.3 67.8 1.0 F27 B:SP3201 2.1 67.7 1.0 F26 B:SP3201 2.3 71.2 1.0 C19 B:SP3201 2.4 65.7 1.0 C18 B:SP3201 2.8 62.9 1.0 CG2 B:ILE341 3.4 30.6 1.0 C20 B:SP3201 3.7 61.5 1.0 C17 B:SP3201 4.2 63.6 1.0 CG1 B:VAL339 4.3 21.2 1.0 CG2 B:VAL339 4.4 19.3 1.0 CD1 B:LEU330 4.6 21.7 1.0 SG B:CYS285 4.6 47.9 1.0 F23 B:SP3201 4.7 70.8 1.0 CB B:ILE341 4.8 30.7 1.0 O B:LEU340 4.8 26.2 1.0 C15 B:SP3201 4.8 62.6 1.0 CB B:VAL339 5.0 25.5 1.0

Fluorine binding site 10 out of 14 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 10 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 B:F201 b:71.2 occ:1.00 F26 B:SP3201 0.0 71.2 1.0 C25 B:SP3201 1.3 67.8 1.0 F27 B:SP3201 2.1 67.7 1.0 F28 B:SP3201 2.3 65.7 1.0 C19 B:SP3201 2.4 65.7 1.0 C20 B:SP3201 2.9 61.5 1.0 SG B:CYS285 3.5 47.9 1.0 C18 B:SP3201 3.6 62.9 1.0 CE B:MET364 4.0 29.4 1.0 SD B:MET364 4.1 32.1 1.0 C15 B:SP3201 4.2 62.6 1.0 CG B:MET364 4.5 31.6 1.0 C2 B:SP3201 4.6 49.5 1.0 C10 B:SP3201 4.7 58.0 1.0 CG1 B:VAL339 4.7 21.2 1.0 C17 B:SP3201 4.8 63.6 1.0 CD1 B:LEU353 4.9 22.0 1.0 CD2 B:LEU353 4.9 22.3 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