Structure of PDB 7aos Chain B Binding Site BS02

Receptor Information
>7aos Chain B (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HESYTLTPEVGELIEKVRKAHQETFPALCQLGKYTTNNSSEQRVSLDIDL
WDKFSELSTKCIIKTVEFAKQLPGFTTLTIADQITLLKAACLDILILRIC
TRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFANQLLPLEMDDA
ETGLLSAICLICGDRQDLEQPDRVDMLQEPLLEALKVYVRKRRPSRPHMF
PKMLMKITDLRSISAKGAERVITLKMEIPGSMPPLIQEMLE
Ligand information
Ligand IDEQN
InChIInChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
InChIKeySZWKGOZKRMMLAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.7.0CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)(C)C)C
FormulaC22 H25 N O3
Name4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid
ChEMBLCHEMBL69367
DrugBank
ZINCZINC000003784077
PDB chain7aos Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7aos Structural Insights into the Interaction of the Intrinsically Disordered Co-activator TIF2 with Retinoic Acid Receptor Heterodimer (RXR/RAR).
Resolution2.55 Å
Binding residue
(original residue number in PDB)		F228 L231 S232 C235 L269 I273 F286 S287 F302 G391 V395
Binding residue
(residue number reindexed from 1)		F54 L57 S58 C61 L95 I99 F112 S113 F128 G217 V221
Annotation score1
Binding affinityBindingDB: EC50=4nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7aos, PDBe:7aos, PDBj:7aos
PDBsum7aos
PubMed33647291
UniProtP10276|RARA_HUMAN Retinoic acid receptor alpha (Gene Name=RARA)

[Back to BioLiP]