Structure of PDB 2zk6 Chain B Binding Site BS01

Receptor Information
>2zk6 Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGDKSPFVIYDMNSLMMGE
DKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNL
DLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKP
FGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDI
QDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKT
ETSLHPLLQEIY
Ligand information
Ligand IDC08
InChIInChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29)
InChIKeyJNKJCLYKBRBEKW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04F[B-]3(F)[N+]=1C(C=CC=1CCCCC(=O)O)=Cc2ccc(n23)CCCCCCCC
OpenEye OEToolkits 1.5.0[B-]1(n2c(ccc2CCCCCCCC)C=C3[N+]1=C(C=C3)CCCCC(=O)O)(F)F
CACTVS 3.341CCCCCCCCc1ccc2C=C3C=CC(=[N+]3[B-](F)(F)n12)CCCCC(O)=O
FormulaC22 H31 B F2 N2 O2
Namedifluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron;
4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pentanoic acid
ChEMBL
DrugBankDB07509
ZINCZINC000169748498
PDB chain2zk6 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zk6 The nuclear receptor PPARgamma individually responds to serotonin- and fatty acid-metabolites
Resolution2.41 Å
Binding residue
(original residue number in PDB)		C285 R288 L330 I341 S342 M364
Binding residue
(residue number reindexed from 1)		C76 R79 L121 I132 S133 M155
Annotation score1
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:2zk6, PDBe:2zk6, PDBj:2zk6
PDBsum2zk6
PubMed20717101
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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