Chlorine in PDB 3fur: Crystal Structure of Pparg in Complex with INT131

The structure of Crystal Structure of Pparg in Complex with INT131, PDB code: 3fur was solved by Z.Wang, J.Liu, N.Walker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.04 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.995, 68.074, 86.956, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 24.3

The binding sites of Chlorine atom in the Crystal Structure of Pparg in Complex with INT131 (pdb code 3fur). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Pparg in Complex with INT131, PDB code: 3fur:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Pparg in Complex with INT131


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Pparg in Complex with INT131 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:34.2 occ:1.00 CL32 A:Z121 0.0 34.2 1.0 C31 A:Z121 1.8 33.6 1.0 C30 A:Z121 2.7 33.2 1.0 C25 A:Z121 2.8 33.5 1.0 O21 A:Z121 3.2 31.0 1.0 S20 A:Z121 3.3 35.3 1.0 N23 A:Z121 3.4 34.9 1.0 CE1 A:HIS449 3.8 24.5 1.0 CB A:CYS285 4.0 29.7 1.0 C28 A:Z121 4.0 34.2 1.0 CD1 A:PHE363 4.1 28.4 1.0 OH A:TYR327 4.1 28.9 1.0 C26 A:Z121 4.1 32.1 1.0 CG A:PHE363 4.2 28.4 1.0 CE1 A:PHE363 4.3 27.7 1.0 CE1 A:PHE282 4.3 26.1 1.0 OE1 A:GLN286 4.3 45.6 1.0 C13 A:Z121 4.3 35.6 1.0 CD1 A:PHE282 4.4 28.1 1.0 O A:HOH82 4.4 30.8 1.0 CD2 A:PHE363 4.4 28.8 1.0 SG A:CYS285 4.5 29.2 1.0 NE2 A:HIS449 4.5 24.1 1.0 CZ A:PHE363 4.5 28.7 1.0 C27 A:Z121 4.6 33.2 1.0 CE2 A:PHE363 4.6 28.4 1.0 CB A:PHE363 4.7 27.7 1.0 O22 A:Z121 4.7 30.1 1.0 ND1 A:HIS449 4.8 25.3 1.0 C14 A:Z121 4.8 34.7 1.0 O A:HOH8 4.8 37.7 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Pparg in Complex with INT131


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Pparg in Complex with INT131 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:35.4 occ:1.00 CL29 A:Z121 0.0 35.4 1.0 C28 A:Z121 1.8 34.2 1.0 C30 A:Z121 2.7 33.2 1.0 C27 A:Z121 2.8 33.2 1.0 N A:PHE282 3.6 30.5 1.0 CA A:PHE282 3.6 30.7 1.0 CG2 A:ILE281 3.7 30.0 1.0 O A:ALA278 3.8 31.3 1.0 CB A:PHE360 3.8 28.0 1.0 CB A:PHE282 3.8 30.5 1.0 CD2 A:PHE360 3.9 28.0 1.0 O A:PHE360 3.9 28.1 1.0 CD1 A:LEU356 4.0 20.2 1.0 C31 A:Z121 4.1 33.6 1.0 C26 A:Z121 4.1 32.1 1.0 C A:ILE281 4.2 30.9 1.0 CG A:PHE360 4.3 28.0 1.0 CB A:ILE281 4.3 31.0 1.0 CA A:PHE360 4.4 27.6 1.0 CD1 A:PHE282 4.4 28.1 1.0 C A:PHE360 4.5 28.5 1.0 CD2 A:PHE363 4.5 28.8 1.0 C25 A:Z121 4.6 33.5 1.0 CG A:PHE282 4.6 30.1 1.0 O A:ILE281 4.7 30.3 1.0 C A:ALA278 4.9 32.1 1.0 SG A:CYS285 4.9 29.2 1.0 CA A:ILE281 4.9 31.2 1.0 CE2 A:PHE360 4.9 27.9 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Pparg in Complex with INT131


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Pparg in Complex with INT131 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:34.6 occ:1.00 CL16 A:Z121 0.0 34.6 1.0 C15 A:Z121 1.8 35.6 1.0 C14 A:Z121 2.7 34.7 1.0 C17 A:Z121 2.8 37.5 1.0 O11 A:Z121 3.1 40.1 1.0 CG A:ARG288 3.2 33.4 1.0 CB A:ARG288 3.6 30.9 1.0 O A:CYS285 3.7 30.5 1.0 C8 A:Z121 3.8 40.5 1.0 OG A:SER289 3.8 28.3 1.0 N A:SER289 3.9 26.6 1.0 C13 A:Z121 4.0 35.6 1.0 C18 A:Z121 4.0 37.4 1.0 C A:ARG288 4.2 28.8 1.0 C9 A:Z121 4.4 39.3 1.0 CA A:CYS285 4.4 30.5 1.0 CA A:SER289 4.5 26.3 1.0 C A:CYS285 4.5 30.8 1.0 CA A:ARG288 4.5 30.1 1.0 C7 A:Z121 4.5 41.1 1.0 C12 A:Z121 4.6 36.5 1.0 CD A:ARG288 4.6 38.5 1.0 CD1 A:LEU330 4.7 26.7 1.0 O A:ARG288 4.7 28.6 1.0 CB A:SER289 4.7 25.2 1.0 CB A:CYS285 4.8 29.7 1.0 NE A:ARG288 4.9 42.1 1.0 CG2 A:ILE326 4.9 21.9 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Pparg in Complex with INT131


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Pparg in Complex with INT131 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:38.3 occ:1.00 CL19 A:Z121 0.0 38.3 1.0 C18 A:Z121 1.8 37.4 1.0 C17 A:Z121 2.7 37.5 1.0 C12 A:Z121 2.8 36.5 1.0 O11 A:Z121 2.9 40.1 1.0 C8 A:Z121 3.3 40.5 1.0 C7 A:Z121 3.3 41.1 1.0 CE A:MET364 3.7 35.8 1.0 CG1 A:VAL339 3.8 23.9 1.0 C15 A:Z121 4.0 35.6 1.0 C13 A:Z121 4.1 35.6 1.0 SD A:MET364 4.1 36.3 1.0 CG2 A:VAL339 4.1 23.2 1.0 CG2 A:ILE341 4.2 29.6 1.0 O A:HOH55 4.4 44.0 1.0 C9 A:Z121 4.4 39.3 1.0 C6 A:Z121 4.5 41.1 1.0 C14 A:Z121 4.5 34.7 1.0 CD2 A:LEU330 4.6 28.4 1.0 SG A:CYS285 4.6 29.2 1.0 CB A:VAL339 4.6 24.7 1.0 CD1 A:LEU330 5.0 26.7 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Pparg in Complex with INT131


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Pparg in Complex with INT131 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl478 b:28.1 occ:1.00 N A:ARG357 3.3 23.5 1.0 CA A:LEU356 3.6 23.6 1.0 CG A:ARG357 3.8 22.9 1.0 CG1 A:VAL277 3.9 34.9 1.0 C A:LEU356 3.9 23.9 1.0 CD2 A:LEU356 4.0 18.4 1.0 CB A:ALA278 4.1 31.8 1.0 CB A:ARG357 4.1 23.9 1.0 CB A:LEU356 4.2 23.3 1.0 OE1 A:GLU276 4.2 44.0 1.0 CA A:ARG357 4.3 24.8 1.0 O A:SER355 4.3 25.7 1.0 N A:ALA278 4.5 33.1 1.0 N A:LEU356 4.7 24.2 1.0 CA A:ALA278 4.7 32.5 1.0 CG A:LEU356 4.7 21.6 1.0 C A:SER355 4.9 24.9 1.0

A.Motani, Z.Wang, J.Weiszmann, L.R.Mcgee, G.Lee, Q.Liu, J.Staunton, Z.Fang, H.Fuentes, M.Lindstrom, J.Liu, D.H.Biermann, J.Jaen, N.P.Walker, R.M.Learned, J.L.Chen, Y.Li. INT131: A Selective Modulator of Ppar Gamma. J.Mol.Biol. V. 386 1301 2009.
ISSN: ESSN 1089-8638
PubMed: 19452630
DOI: 10.1016/J.JMB.2009.01.025