Structure of PDB 6lb6 Chain A Binding Site BS02

Receptor Information
>6lb6 Chain A (length=211) 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
DTFLMEMLEAP
Ligand information
Ligand IDE8O
InChIInChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-19(26-13-14(2)3)18(11-17)15(4)5/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)
InChIKeyQNFFQLHRCGJHHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(c1ccc(c(c1)C(C)C)OCC(C)C)c2ccc(cn2)C(=O)O
CACTVS 3.385CCN(c1ccc(OCC(C)C)c(c1)C(C)C)c2ccc(cn2)C(O)=O
FormulaC21 H28 N2 O3
Name6-[ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
ChEMBLCHEMBL3425765
DrugBank
ZINCZINC000208972471
PDB chain6lb6 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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PDB6lb6 Crystal structure of dimeric RXR-LBD complexed with partial agonist NEt-4IB and TIF2 co-activator
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I268 A271 A272 Q275 L309 F313 R316 L326 A327 V342 C432 F439
Binding residue
(residue number reindexed from 1)		I21 A24 A25 Q28 L62 F66 R69 L79 A80 V95 C185 F192
Annotation score1
Binding affinityBindingDB: EC50=169nM
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:6lb6, PDBe:6lb6, PDBj:6lb6
PDBsum6lb6
PubMed
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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