Structure of PDB 3adv Chain A Binding Site BS01

Receptor Information
>3adv Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDM
NSLMMGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQ
VTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFM
EPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLL
QALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMS
LHPLLQEIYKDL
Ligand information
Ligand IDSRO
InChIInChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
InChIKeyQZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)c(c[nH]2)CCN
ACDLabs 10.04Oc1cc2c(cc1)ncc2CCN
CACTVS 3.341NCCc1c[nH]c2ccc(O)cc12
FormulaC10 H12 N2 O
NameSEROTONIN;
3-(2-AMINOETHYL)-1H-INDOL-5-OL
ChEMBLCHEMBL39
DrugBankDB08839
ZINCZINC000000057058
PDB chain3adv Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3adv The nuclear receptor PPARgamma individually responds to serotonin- and fatty acid-metabolites
Resolution2.27 Å
Binding residue
(original residue number in PDB)		C285 S289 Y327 L330 M364 H449
Binding residue
(residue number reindexed from 1)		C71 S75 Y113 L116 M150 H235
Annotation score4
Binding affinityMOAD: Kd=933uM
PDBbind-CN: -logKd/Ki=3.03,Kd=933uM
Enzymatic activity
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3adv, PDBe:3adv, PDBj:3adv
PDBsum3adv
PubMed20717101
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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