Structure of PDB 8adf Chain A Binding Site BS01

Receptor Information
>8adf Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDM
NSLMMGEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLK
YGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFE
FAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALEL
QLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLL
QEIYKDL
Ligand information
Ligand IDLRA
InChIInChI=1S/C16H11BrO4/c17-11-6-4-9(5-7-11)13-14(19)16(20)21-15(13)10-2-1-3-12(18)8-10/h1-8,15,18-19H/t15-/m1/s1
InChIKeyAXUOPMIBBDYMEV-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)[C@@H]2C(=C(C(=O)O2)O)c3ccc(cc3)Br
CACTVS 3.385Oc1cccc(c1)[CH]2OC(=O)C(=C2c3ccc(Br)cc3)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)C2C(=C(C(=O)O2)O)c3ccc(cc3)Br
CACTVS 3.385Oc1cccc(c1)[C@H]2OC(=O)C(=C2c3ccc(Br)cc3)O
FormulaC16 H11 Br O4
Name(2R)-3-(4-bromophenyl)-2-(3-hydroxyphenyl)-4-oxidanyl-2H-furan-5-one
ChEMBL
DrugBank
ZINC
PDB chain8adf Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8adf Biological Screening and Crystallographic Studies of Hydroxy gamma-Lactone Derivatives to Investigate PPAR gamma Phosphorylation Inhibition.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		C285 R288 L330 V339 I341 M364
Binding residue
(residue number reindexed from 1)		C66 R69 L111 V120 I122 M145
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:8adf, PDBe:8adf, PDBj:8adf
PDBsum8adf
PubMed37189440
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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