Structure of PDB 1fcy Chain A Binding Site BS01

Receptor Information
>1fcy Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASPQLEELITKVSKAHQETFPSLCQLGKYTTNSSADHRVQLDLGLWDKFS
ELATKCIIKIVEFAKRLPGFTGLSIADQITLLKAACLDILMLRICTRYTP
EQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFAGQLLPLEMDDTETGLL
SAICLICGDRMDLEEPEKVDKLQEPLLEALRLYARRRRPSQPYMFPRMLM
KITDLRGISTKGAERAITLKMEIPGPMPPLIREMLE
Ligand information
Ligand ID564
InChIInChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)
InChIKeyRWYREGSYPCNZTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(=O)c3ccc4cc(ccc4c3)C(=O)O)(C)C)C
ACDLabs 10.04O=C(O)c2ccc1cc(ccc1c2)C(=O)c3ccc4c(c3)C(CCC4(C)C)(C)C
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(O)=O
FormulaC26 H26 O3
Name6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID;
CD564
ChEMBLCHEMBL309282
DrugBankDB02741
ZINC
PDB chain1fcy Chain A Residue 450 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fcy Structural basis for isotype selectivity of the human retinoic acid nuclear receptor.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		W227 F230 A234 C237 L271 M272 I275 F288 S289 G303 F304 G393
Binding residue
(residue number reindexed from 1)		W46 F49 A53 C56 L90 M91 I94 F107 S108 G122 F123 G212
Annotation score1
Binding affinityMOAD: Kd=3nM
PDBbind-CN: -logKd/Ki=8.52,Kd=3nM
BindingDB: Kd=3nM
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
GO:0048384 retinoic acid receptor signaling pathway
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:1fcy, PDBe:1fcy, PDBj:1fcy
PDBsum1fcy
PubMed10964567
UniProtP13631|RARG_HUMAN Retinoic acid receptor gamma (Gene Name=RARG)

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