Structure of PDB 1exa Chain A Binding Site BS01

Receptor Information
>1exa 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]
LSPQLEELITKVSKAHQETFPSLCQLGKYTTNSSADHRVQLDLGLWDKFS
ELATKCIIKIVEFAKRLPGFTGLSIADQITLLKAACLDILMLRICTRYTP
EQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFAGQLLPLEMDDTETGLL
SAICLICGDRMDLEEPEKVDKLQEPLLEALRLYARRRRPSQPYMFPRMLM
KITDLRGISTKGAERAITLKMEIPGPMPPLIREMLE
Ligand information
Ligand ID394
InChIInChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m1/s1
InChIKeyAANFHDFOMFRLLR-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)[C@@H](O)C(=O)Nc3ccc(cc3F)C(O)=O
ACDLabs 10.04O=C(O)c1ccc(c(F)c1)NC(=O)C(O)c2ccc3c(c2)C(CCC3(C)C)(C)C
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)[CH](O)C(=O)Nc3ccc(cc3F)C(O)=O
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)[C@H](C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C
FormulaC23 H26 F N O4
NameR-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID;
BMS270394
ChEMBL
DrugBankDB07031
ZINCZINC000003871759
PDB chain1exa 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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PDB1exa Enantiomer discrimination illustrated by high-resolution crystal structures of the human nuclear receptor hRARgamma.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		F230 A234 C237 L271 M272 I275 F288 S289 F304 I412
Binding residue
(residue number reindexed from 1)		F49 A53 C56 L90 M91 I94 F107 S108 F123 I231
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
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:1exa, PDBe:1exa, PDBj:1exa
PDBsum1exa
PubMed10841540
UniProtP13631|RARG_HUMAN Retinoic acid receptor gamma (Gene Name=RARG)

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