Structure of PDB 1fcx Chain A Binding Site BS01

Receptor Information
>1fcx Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPQLEELITKVSKAHQETFPSLCQLGKYTTNSSADHRVQLDLGLWDKFSE
LATKCIIKIVEFAKRLPGFTGLSIADQITLLKAACLDILMLRICTRYTPE
QDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFAGQLLPLEMDDTETGLLS
AICLICGDRMDLEEPEKVDKLQEPLLEALRLYARRRRPSQPYMFPRMLMK
ITDLRGISTKGAERAITLKMEIPGPMPPLIREMLE
Ligand information
Ligand ID184
InChIInChI=1S/C26H28O3/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/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1
InChIKeyAYAJZQYENGWICE-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)[C@@H](O)c3ccc4cc(ccc4c3)C(O)=O
ACDLabs 10.04O=C(O)c2ccc1cc(ccc1c2)C(O)c3ccc4c(c3)C(CCC4(C)C)(C)C
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(c3ccc4cc(ccc4c3)C(=O)O)O)(C)C)C
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)[C@H](c3ccc4cc(ccc4c3)C(=O)O)O)(C)C)C
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)[CH](O)c3ccc4cc(ccc4c3)C(O)=O
FormulaC26 H28 O3
Name6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID;
BMS184394
ChEMBLCHEMBL81273
DrugBankDB03466
ZINCZINC000005963581
PDB chain1fcx 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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PDB1fcx Structural basis for isotype selectivity of the human retinoic acid nuclear receptor.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		F230 A234 C237 L271 M272 I275 F288 S289 G303 F304
Binding residue
(residue number reindexed from 1)		F48 A52 C55 L89 M90 I93 F106 S107 G121 F122
Annotation score1
Binding affinityMOAD: Kd=64nM
PDBbind-CN: -logKd/Ki=7.19,Kd=64nM
BindingDB: Kd=64nM
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:1fcx, PDBe:1fcx, PDBj:1fcx
PDBsum1fcx
PubMed10964567
UniProtP13631|RARG_HUMAN Retinoic acid receptor gamma (Gene Name=RARG)

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