Structure of PDB 4jyg Chain A Binding Site BS02

Receptor Information
>4jyg Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYEMTAELDDLTEKIRKAHQETFPSLCQLGKYTTNSSADHRVRLDLGLWD
KFSELATKCIIKIVEFAKRLPGFTGLTIADQITLLKAACLDILILRICTR
YTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFTFANQLLPLEMDDTET
GLLSAICLICGDRQDLEEPTKVDKLQEPLLEALKIYIRKRRPSKPHMFPK
ILMKITDLRSISAKGAERVITLKMEIPGSMPPLIQEMME
Ligand information
Ligand ID1NY
InChIInChI=1S/C26H23NO3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-19(10-13-23(22)26)24(28)27-20-11-8-18(9-12-20)25(29)30/h3-14,16H,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyAZQWAFBHDUNJHM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC1(C)CC=C(c2ccccc2)c3cc(ccc13)C(=O)Nc4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.7.6CC1(CC=C(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4ccccc4)C
ACDLabs 12.01O=C(O)c1ccc(cc1)NC(=O)c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4
FormulaC26 H23 N O3
Name4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain4jyg 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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PDB4jyg An Unexpected Mode Of Binding Defines BMS948 as A Full Retinoic Acid Receptor beta (RAR beta , NR1B2) Selective Agonist.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		F221 A225 C228 L262 I266 F279 S280 F295 L391
Binding residue
(residue number reindexed from 1)		F52 A56 C59 L93 I97 F110 S111 F126 L222
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:4jyg, PDBe:4jyg, PDBj:4jyg
PDBsum4jyg
PubMed25933005
UniProtP10826|RARB_HUMAN Retinoic acid receptor beta (Gene Name=RARB)

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