Fluorine in PDB 2hfp: Crystal Structure of Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands

The structure of Crystal Structure of Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands, PDB code: 2hfp was solved by M.E.Pokross, A.G.Evdokimov, R.L.Walter, M.J.Mekel, C.R.Hopkins, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.80 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.487, 77.178, 82.075, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 28.5

The binding sites of Fluorine atom in the Crystal Structure of Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands (pdb code 2hfp). 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 Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands, PDB code: 2hfp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands


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 Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:F478 b:32.8 occ:1.00 F47 A:NSI478 0.0 32.8 1.0 C43 A:NSI478 1.3 27.4 1.0 F46 A:NSI478 2.0 29.6 1.0 F45 A:NSI478 2.1 31.1 1.0 C39 A:NSI478 2.4 25.6 1.0 C36 A:NSI478 2.9 21.0 1.0 C35 A:NSI478 3.6 16.2 1.0 NH2 A:ARG288 3.6 34.6 1.0 CZ A:ARG288 3.6 34.4 1.0 NH1 A:ARG288 3.7 29.0 1.0 CD1 A:LEU333 3.8 18.4 1.0 C34 A:NSI478 4.2 20.9 1.0 NE A:ARG288 4.3 32.9 1.0 CB A:MET329 4.4 19.6 1.0 CE A:MET329 4.5 18.4 1.0 CG A:ARG288 4.5 17.3 1.0 O A:HOH105 4.6 38.9 1.0 C38 A:NSI478 4.7 23.6 1.0 CB A:ALA292 4.8 16.9 1.0 N A:LEU330 4.9 17.7 1.0 C A:MET329 5.0 21.5 1.0 CG A:LEU333 5.0 17.9 1.0 CD A:ARG288 5.0 15.6 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands


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 Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:F478 b:29.6 occ:1.00 F46 A:NSI478 0.0 29.6 1.0 C43 A:NSI478 1.3 27.4 1.0 F47 A:NSI478 2.0 32.8 1.0 F45 A:NSI478 2.0 31.1 1.0 C39 A:NSI478 2.3 25.6 1.0 C36 A:NSI478 3.1 21.0 1.0 C35 A:NSI478 3.2 16.2 1.0 N A:LEU330 3.3 17.7 1.0 CA A:LEU330 3.5 22.2 1.0 O A:ILE326 3.7 18.1 1.0 CB A:MET329 3.7 19.6 1.0 C A:MET329 3.8 21.5 1.0 CB A:LEU330 3.9 23.9 1.0 CD1 A:LEU333 4.0 18.4 1.0 CD1 A:LEU330 4.0 27.0 1.0 O A:MET329 4.3 21.9 1.0 C34 A:NSI478 4.3 20.9 1.0 CA A:MET329 4.4 22.8 1.0 CG2 A:ILE326 4.4 18.4 1.0 C38 A:NSI478 4.4 23.6 1.0 CE A:MET329 4.5 18.4 1.0 CG A:LEU330 4.6 29.0 1.0 C A:ILE326 4.7 16.6 1.0 C37 A:NSI478 4.9 23.7 1.0 CA A:ILE326 4.9 15.4 1.0 C A:LEU330 5.0 21.1 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands


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 Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:F478 b:31.1 occ:1.00 F45 A:NSI478 0.0 31.1 1.0 C43 A:NSI478 1.3 27.4 1.0 F46 A:NSI478 2.0 29.6 1.0 F47 A:NSI478 2.1 32.8 1.0 C39 A:NSI478 2.3 25.6 1.0 C35 A:NSI478 2.7 16.2 1.0 CB A:ALA292 3.5 16.9 1.0 C36 A:NSI478 3.6 21.0 1.0 CE A:MET329 3.8 18.4 1.0 CG2 A:ILE326 3.8 18.4 1.0 NH1 A:ARG288 4.1 29.0 1.0 C38 A:NSI478 4.1 23.6 1.0 CG1 A:ILE326 4.3 16.7 1.0 CB A:ILE326 4.5 19.9 1.0 O A:ILE326 4.5 18.1 1.0 CB A:MET329 4.5 19.6 1.0 O A:ARG288 4.6 20.4 1.0 CZ A:ARG288 4.6 34.4 1.0 CA A:ILE326 4.7 15.4 1.0 C34 A:NSI478 4.7 20.9 1.0 CG A:ARG288 4.8 17.3 1.0 CA A:SER289 4.9 18.9 1.0 CA A:ALA292 4.9 18.7 1.0 C37 A:NSI478 4.9 23.7 1.0 OG A:SER289 5.0 21.2 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands


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 Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:F479 b:56.7 occ:1.00 F47 A:NSI479 0.0 56.7 1.0 C43 A:NSI479 1.3 48.8 1.0 F45 A:NSI479 2.1 58.2 1.0 F46 A:NSI479 2.2 59.8 1.0 C39 A:NSI479 2.3 43.5 1.0 C35 A:NSI479 2.7 42.4 1.0 CD1 A:LEU469 3.0 16.6 1.0 OH A:TYR473 3.4 28.4 1.0 C36 A:NSI479 3.6 45.4 1.0 CB A:GLN286 3.7 30.5 1.0 CE2 A:TYR473 4.0 33.4 1.0 C38 A:NSI479 4.1 41.5 1.0 CA A:GLN286 4.2 28.4 1.0 CZ A:TYR473 4.2 30.4 1.0 CG A:LEU469 4.3 26.0 1.0 CD2 A:LEU465 4.3 37.5 1.0 CD2 A:LEU469 4.6 21.8 1.0 CB A:LEU469 4.7 20.4 1.0 C34 A:NSI479 4.7 35.0 1.0 CD A:GLN286 4.8 49.3 1.0 CG A:GLN286 4.8 40.5 1.0 CB A:SER289 4.9 17.6 1.0 C37 A:NSI479 5.0 39.2 1.0 O A:GLN286 5.0 28.1 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands


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 Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:F479 b:59.8 occ:1.00 F46 A:NSI479 0.0 59.8 1.0 C43 A:NSI479 1.3 48.8 1.0 F47 A:NSI479 2.2 56.7 1.0 F45 A:NSI479 2.2 58.2 1.0 C39 A:NSI479 2.3 43.5 1.0 C36 A:NSI479 3.0 45.4 1.0 CB A:GLN286 3.1 30.5 1.0 CA A:GLN286 3.3 28.4 1.0 C35 A:NSI479 3.4 42.4 1.0 N A:GLN286 3.8 25.2 1.0 CE1 A:PHE282 3.9 39.2 1.0 CZ A:PHE282 4.1 32.1 1.0 C34 A:NSI479 4.2 35.0 1.0 CG A:GLN286 4.5 40.5 1.0 C A:CYS285 4.5 25.8 1.0 C38 A:NSI479 4.5 41.5 1.0 O A:PHE282 4.6 27.2 1.0 C A:GLN286 4.6 25.4 1.0 CD1 A:LEU469 4.6 16.6 1.0 CD1 A:PHE282 4.7 35.7 1.0 OG A:SER289 4.7 21.2 1.0 O A:CYS285 4.7 22.4 1.0 O16 A:NSI479 4.8 46.0 1.0 OH A:TYR473 4.9 28.4 1.0 CE2 A:PHE282 4.9 38.3 1.0 C37 A:NSI479 4.9 39.2 1.0 CB A:CYS285 4.9 24.6 1.0 CB A:SER289 4.9 17.6 1.0 CD A:GLN286 4.9 49.3 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands


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 Ppar Gamma with N-Sulfonyl-2-Indole Carboxamide Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:F479 b:58.2 occ:1.00 F45 A:NSI479 0.0 58.2 1.0 C43 A:NSI479 1.3 48.8 1.0 F47 A:NSI479 2.1 56.7 1.0 F46 A:NSI479 2.2 59.8 1.0 C39 A:NSI479 2.3 43.5 1.0 C36 A:NSI479 2.9 45.4 1.0 OH A:TYR473 3.2 28.4 1.0 C35 A:NSI479 3.5 42.4 1.0 CE1 A:HIS449 3.8 27.8 1.0 CD2 A:LEU453 3.8 36.3 1.0 CE1 A:PHE282 3.9 39.2 1.0 CZ A:PHE282 3.9 32.1 1.0 O16 A:NSI479 4.1 46.0 1.0 C34 A:NSI479 4.2 35.0 1.0 NE2 A:HIS449 4.2 38.7 1.0 CZ A:TYR473 4.2 30.4 1.0 CE2 A:TYR473 4.5 33.4 1.0 CD2 A:LEU465 4.5 37.5 1.0 C38 A:NSI479 4.6 41.5 1.0 CB A:GLN286 4.7 30.5 1.0 CD1 A:LEU453 4.8 28.7 1.0 C37 A:NSI479 4.9 39.2 1.0 ND1 A:HIS449 4.9 34.2 1.0 CG A:LEU453 4.9 35.7 1.0 CD1 A:LEU469 5.0 16.6 1.0

C.R.Hopkins, S.V.O'neil, M.C.Laufersweiler, Y.Wang, M.Pokross, M.Mekel, A.Evdokimov, R.Walter, M.Kontoyianni, M.E.Petrey, G.Sabatakos, J.T.Roesgen, E.Richardson, T.P.Demuth Jr.. Design and Synthesis of Novel N-Sulfonyl-2-Indole Carboxamides As Potent Ppar-Gamma Binding Agents with Potential Application to the Treatment of Osteoporosis. Bioorg.Med.Chem.Lett. V. 16 5659 2006.
ISSN: ISSN 0960-894X
PubMed: 16919947
DOI: 10.1016/J.BMCL.2006.08.003