Structure of PDB 6lb5 Chain C Binding Site BS02

Receptor Information
>6lb5 Chain C (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMPVERILEAELAVEPKTETYVEANDPVTNICQAADKQLFTLVEWAKRIP
HFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSA
HSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPA
EVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLF
FFKLIGDTPIDTFLMEMLEA
Ligand information
Ligand IDE80
InChIInChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-18(15(4)5)19(11-17)26-13-14(2)3/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)
InChIKeyJUCWZKDTWSKUAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(c1ccc(c(c1)OCC(C)C)C(C)C)c2ccc(cn2)C(=O)O
CACTVS 3.385CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c2ccc(cn2)C(O)=O
FormulaC21 H28 N2 O3
Name6-[ethyl-[3-(2-methylpropoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
ChEMBLCHEMBL1688383
DrugBank
ZINCZINC000066114297
PDB chain6lb5 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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PDB6lb5 Crystal structure of dimeric RXR-LBD complexed with full agonist NEt-3IB and TIF2 co-activator
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I268 A272 Q275 N306 L309 F313 R316 L326 C432
Binding residue
(residue number reindexed from 1)		I31 A35 Q38 N69 L72 F76 R79 L89 C195
Annotation score1
Binding affinityBindingDB: Ki=182nM,EC50=19nM
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:6lb5, PDBe:6lb5, PDBj:6lb5
PDBsum6lb5
PubMed
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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