Structure of PDB 3adt Chain A Binding Site BS02

Receptor Information

>3adt Chain A (length=259) Species: 9606 (Homo sapiens)

QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDM
NSLMMGEDEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHP
LLQEIYKDL

Ligand information

• Ligand ID: HID
• InChI: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
• InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1cc2c(cc1O)c(c[nH]2)CC(=O)O
  CACTVS 3.352: OC(=O)Cc1c[nH]c2ccc(O)cc12
• Formula: C10 H9 N O3
• Name: (5-hydroxy-1H-indol-3-yl)acetic acid;
  5-hydroxy-indole acetate
• ChEMBL: CHEMBL395915
• ZINC: ZINC000000185722
• PDB chain: 3adt Chain A Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3adt The nuclear receptor PPARgamma individually responds to serotonin- and fatty acid-metabolites
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): Y222 P227 L228 K230 R288 M329 S332 L333
• Binding residue (residue number reindexed from 1): Y20 P25 L26 K28 R71 M112 S115 L116
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.55,Kd=28.0uM

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0004879 nuclear receptor activity

Biological Process

• GO:0006355 regulation of DNA-templated transcription

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:3adt, PDBe:3adt, PDBj:3adt
• PDBsum: 3adt
• PubMed: 20717101
• UniProt: P37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)