Structure of PDB 7bk4 Chain C Binding Site BS02

Receptor Information
>7bk4 Chain C (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMPVERILEAELAVEDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQ
VILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFD
RVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVY
ASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPI
DTFLMEMLEA
Ligand information
Ligand IDLG2
InChIInChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
InChIKeySLXTWXQUEZSSTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(=O)O)C(CCC2(C)C)(C)C
CACTVS 3.341Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(O)=O)C(C)(C)CCC2(C)C
ACDLabs 10.04O=C(O)c1cnc(cc1)C4(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC4
FormulaC24 H29 N O2
Name6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID
ChEMBLCHEMBL288436
DrugBankDB01941
ZINCZINC000003873121
PDB chain7bk4 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bk4 Structural Insights into the Interaction of the Intrinsically Disordered Co-activator TIF2 with Retinoic Acid Receptor Heterodimer (RXR/RAR).
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I268 A272 L309 F313 R316 L326 A327 C432
Binding residue
(residue number reindexed from 1)		I21 A25 L62 F66 R69 L79 A80 C185
Annotation score1
Binding affinityBindingDB: IC50=8nM,Ki=13nM,EC50=40nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003707 nuclear steroid receptor activity
GO:0008270 zinc ion binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
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:7bk4, PDBe:7bk4, PDBj:7bk4
PDBsum7bk4
PubMed33647291
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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