Structure of PDB 4jyi Chain A Binding Site BS02

Receptor Information
>4jyi 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 IDJYI
InChIInChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+
InChIKeyFRTYVAKGTFXRNY-CSKARUKUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3Cl)C(=O)O)c4ccccc4)C
OpenEye OEToolkits 1.7.6CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc3Cl)C(=O)O)c4ccccc4)C
CACTVS 3.370CC1(C)CC=C(c2ccccc2)c3cc(C=Cc4ccc(cc4Cl)C(O)=O)ccc13
CACTVS 3.370CC1(C)CC=C(c2ccccc2)c3cc(\C=C\c4ccc(cc4Cl)C(O)=O)ccc13
ACDLabs 12.01O=C(O)c1ccc(c(Cl)c1)\C=C\c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4
FormulaC27 H23 Cl O2
Name3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid
ChEMBL
DrugBank
ZINCZINC000065731567
PDB chain4jyi 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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PDB4jyi An Unexpected Mode Of Binding Defines BMS948 as A Full Retinoic Acid Receptor beta (RAR beta , NR1B2) Selective Agonist.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F221 A225 C228 L259 L262 F279 S280 F295 I403
Binding residue
(residue number reindexed from 1)		F52 A56 C59 L90 L93 F110 S111 F126 I234
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:4jyi, PDBe:4jyi, PDBj:4jyi
PDBsum4jyi
PubMed25933005
UniProtP10826|RARB_HUMAN Retinoic acid receptor beta (Gene Name=RARB)

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