Structure of PDB 8zft Chain A Binding Site BS02

Receptor Information

>8zft Chain A (length=253) Species: 9606 (Homo sapiens)

ESADLRALAKHLYDSYIKSFPLTKAKARAILTGSPFVIYDMNSLMMGEDK
IKFEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGV
HEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAV
KFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLK
LNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEI
YKD

Ligand information

• Ligand ID: 3JX
• InChI: InChI=1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m0/s1
• InChIKey: IIJDFXNUWZTHIM-NRFANRHFSA-N
• SMILES:
  ACDLabs 12.01: [O-][N+](=O)c1ccc(cc1)C(NC(=O)c2cc3c(cc2)n(c(c3C)C)Cc5ccc(c4ccccc4C(=O)O)cc5)C
  OpenEye OEToolkits 1.7.6: Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O)C
  OpenEye OEToolkits 1.7.6: Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(cc3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O)C
  CACTVS 3.385: C[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O
  CACTVS 3.385: C[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([O-])=O
• Formula: C33 H29 N3 O5
• Name: 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
• ChEMBL: CHEMBL3348830
• ZINC: ZINC000072317015
• PDB chain: 8zft Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8zft Unanticipated mechanisms of covalent inhibitor and synthetic ligand cobinding to PPAR gamma.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): L228 F264 I281 G284 F287 R288 L333 I341 S342 E343
• Binding residue (residue number reindexed from 1): L22 F53 I59 G62 F65 R66 L111 I119 S120 E121
• Annotation score: 1

External links

• PDB: RCSB:8zft, PDBe:8zft, PDBj:8zft
• PDBsum: 8zft
• UniProt: P37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)