Fluorine in PDB 2q5p: Crystal Structure of Ppargamma Bound to Partial Agonist MRL24

The structure of Crystal Structure of Ppargamma Bound to Partial Agonist MRL24, PDB code: 2q5p was solved by J.B.Bruning, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.355, 61.452, 117.947, 90.00, 102.42, 90.00
R / Rfree (%)	20.6 / 24.7

The binding sites of Fluorine atom in the Crystal Structure of Ppargamma Bound to Partial Agonist MRL24 (pdb code 2q5p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Ppargamma Bound to Partial Agonist MRL24, PDB code: 2q5p:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Ppargamma Bound to Partial Agonist MRL24


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 Ppargamma Bound to Partial Agonist MRL24 within 5.0Å range: probe atom residue distance (Å) B Occ A:F5001 b:64.8 occ:1.00 FAI A:2415001 0.0 64.8 1.0 CBL A:2415001 1.3 65.0 1.0 FAH A:2415001 2.2 66.1 1.0 FAG A:2415001 2.2 64.7 1.0 OAX A:2415001 2.3 63.0 1.0 CBE A:2415001 2.8 62.4 1.0 CAQ A:2415001 3.1 62.1 1.0 CG2 A:ILE326 3.2 39.0 1.0 CE1 A:TYR327 3.4 44.1 1.0 CD1 A:TYR327 3.8 44.3 1.0 CAT A:2415001 3.9 62.2 1.0 OG A:SER289 4.0 42.1 1.0 CAR A:2415001 4.3 62.5 1.0 CD2 A:LEU330 4.4 37.2 1.0 CB A:ILE326 4.4 39.5 1.0 CZ A:TYR327 4.7 44.4 1.0 CE A:LYS367 4.8 51.8 1.0 CBH A:2415001 4.9 62.3 1.0 CD2 A:HIS323 5.0 43.4 0.5

Fluorine binding site 2 out of 6 in the Crystal Structure of Ppargamma Bound to Partial Agonist MRL24


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 Ppargamma Bound to Partial Agonist MRL24 within 5.0Å range: probe atom residue distance (Å) B Occ A:F5001 b:64.7 occ:1.00 FAG A:2415001 0.0 64.7 1.0 CBL A:2415001 1.3 65.0 1.0 FAI A:2415001 2.2 64.8 1.0 FAH A:2415001 2.2 66.1 1.0 OAX A:2415001 2.2 63.0 1.0 CBE A:2415001 2.8 62.4 1.0 CAT A:2415001 3.0 62.2 1.0 SD A:MET364 3.7 62.1 1.0 CD2 A:LEU330 3.8 37.2 1.0 CAQ A:2415001 3.8 62.1 1.0 CBH A:2415001 4.2 62.3 1.0 CE A:LYS367 4.3 51.8 1.0 CD A:LYS367 4.5 51.9 1.0 CE A:MET364 4.5 58.3 1.0 CG A:LYS367 4.6 52.1 1.0 SG A:CYS285 4.7 47.4 0.5 CE1 A:TYR327 4.7 44.1 1.0 CAR A:2415001 4.8 62.5 1.0 CD1 A:TYR327 4.9 44.3 1.0 CBI A:2415001 5.0 62.5 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Ppargamma Bound to Partial Agonist MRL24


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 Ppargamma Bound to Partial Agonist MRL24 within 5.0Å range: probe atom residue distance (Å) B Occ A:F5001 b:66.1 occ:1.00 FAH A:2415001 0.0 66.1 1.0 CBL A:2415001 1.3 65.0 1.0 FAI A:2415001 2.2 64.8 1.0 FAG A:2415001 2.2 64.7 1.0 OAX A:2415001 2.3 63.0 1.0 NE2 A:HIS449 3.3 64.1 1.0 CBE A:2415001 3.5 62.4 1.0 CD2 A:HIS449 3.8 62.4 1.0 CE1 A:HIS449 3.9 63.2 1.0 OG A:SER289 4.1 42.1 1.0 CE1 A:TYR327 4.3 44.1 1.0 CAQ A:2415001 4.4 62.1 1.0 CAT A:2415001 4.4 62.2 1.0 CE A:LYS367 4.4 51.8 1.0 SG A:CYS285 4.6 47.4 0.5 CG A:HIS449 4.6 62.0 1.0 ND1 A:HIS449 4.6 63.3 1.0 NZ A:LYS367 5.0 52.2 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Ppargamma Bound to Partial Agonist MRL24


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 Ppargamma Bound to Partial Agonist MRL24 within 5.0Å range: probe atom residue distance (Å) B Occ B:F7001 b:64.8 occ:1.00 FAI B:2417001 0.0 64.8 1.0 CBL B:2417001 1.3 64.8 1.0 FAG B:2417001 2.2 65.4 1.0 FAH B:2417001 2.2 65.2 1.0 OAX B:2417001 2.3 63.1 1.0 CBE B:2417001 2.7 62.4 1.0 CE1 B:TYR327 3.1 44.5 1.0 CAQ B:2417001 3.1 61.6 1.0 CG2 B:ILE326 3.2 31.1 1.0 CAT B:2417001 3.6 61.9 1.0 CD1 B:TYR327 3.6 44.6 1.0 CD2 B:LEU330 3.9 45.0 1.0 OG B:SER289 4.0 35.4 1.0 CAR B:2417001 4.1 61.7 1.0 CZ B:TYR327 4.2 43.2 1.0 OH B:TYR327 4.4 44.5 1.0 CBH B:2417001 4.5 62.4 1.0 CB B:ILE326 4.6 31.2 1.0 CBI B:2417001 4.8 62.1 1.0 CE B:LYS367 4.9 54.0 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Ppargamma Bound to Partial Agonist MRL24


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 Ppargamma Bound to Partial Agonist MRL24 within 5.0Å range: probe atom residue distance (Å) B Occ B:F7001 b:65.4 occ:1.00 FAG B:2417001 0.0 65.4 1.0 CBL B:2417001 1.3 64.8 1.0 FAI B:2417001 2.2 64.8 1.0 FAH B:2417001 2.2 65.2 1.0 OAX B:2417001 2.3 63.1 1.0 CBE B:2417001 2.7 62.4 1.0 CAT B:2417001 2.8 61.9 1.0 SD B:MET364 3.4 60.7 1.0 CD2 B:LEU330 3.5 45.0 1.0 CAQ B:2417001 3.9 61.6 1.0 CE2 B:PHE363 3.9 58.9 1.0 CBH B:2417001 4.0 62.4 1.0 CE B:LYS367 4.4 54.0 1.0 CE1 B:TYR327 4.4 44.5 1.0 CE B:MET364 4.5 59.1 1.0 CD2 B:PHE363 4.6 58.8 1.0 CZ B:PHE363 4.7 58.6 1.0 CB B:CYS285 4.8 40.8 1.0 CAR B:2417001 4.8 61.7 1.0 CBI B:2417001 4.8 62.1 1.0 SG B:CYS285 4.9 45.8 1.0 CBG B:2417001 4.9 62.8 1.0 CG B:LEU330 4.9 45.7 1.0 CD B:LYS367 4.9 52.2 1.0 CG B:MET364 4.9 58.1 1.0 CD1 B:TYR327 4.9 44.6 1.0 CG B:LYS367 5.0 51.8 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Ppargamma Bound to Partial Agonist MRL24


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 Ppargamma Bound to Partial Agonist MRL24 within 5.0Å range: probe atom residue distance (Å) B Occ B:F7001 b:65.2 occ:1.00 FAH B:2417001 0.0 65.2 1.0 CBL B:2417001 1.3 64.8 1.0 FAG B:2417001 2.2 65.4 1.0 FAI B:2417001 2.2 64.8 1.0 OAX B:2417001 2.3 63.1 1.0 CE2 B:PHE363 3.3 58.9 1.0 NE2 B:HIS449 3.5 55.9 1.0 CBE B:2417001 3.5 62.4 1.0 CZ B:PHE363 3.5 58.6 1.0 CE1 B:TYR327 3.9 44.5 1.0 CE1 B:HIS449 4.0 56.0 1.0 OH B:TYR327 4.1 44.5 1.0 CAT B:2417001 4.2 61.9 1.0 CD2 B:HIS449 4.3 55.1 1.0 OG B:SER289 4.3 35.4 1.0 CAQ B:2417001 4.4 61.6 1.0 CE B:LYS367 4.4 54.0 1.0 CD2 B:PHE363 4.5 58.8 1.0 CZ B:TYR327 4.5 43.2 1.0 OE1 B:GLN286 4.6 41.0 0.5 CE1 B:PHE363 4.8 59.3 1.0 CB B:CYS285 4.9 40.8 1.0 CD1 B:TYR327 4.9 44.6 1.0 ND1 B:HIS449 5.0 55.5 1.0

J.B.Bruning, M.J.Chalmers, S.Prasad, S.A.Busby, T.M.Kamenecka, Y.He, K.W.Nettles, P.R.Griffin. Partial Agonists Activate Ppargamma Using A Helix 12 Independent Mechanism Structure V. 15 1258 2007.
ISSN: ISSN 0969-2126
PubMed: 17937915
DOI: 10.1016/J.STR.2007.07.014