Structure of PDB 4k6i Chain A Binding Site BS02

Receptor Information
>4k6i Chain A (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPL
DDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGA
IFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALRE
KVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGD
TPIDTFLMEMLEAP
Ligand information
Ligand ID9RA
InChIInChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
InChIKeyNAVMQTYZDKMPEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C
ACDLabs 10.04O=C(O)c1ccc(cc1)C(/c2c(cc3c(c2)C(CCC3(C)C)(C)C)C)=C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C
FormulaC24 H28 O2
Name4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
ChEMBLCHEMBL1023
DrugBankDB00307
ZINCZINC000001539579
PDB chain4k6i Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k6i Defining the Communication between Agonist and Coactivator Binding in the Retinoid X Receptor alpha Ligand Binding Domain.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I268 A272 L309 F313 R316 L326 C432
Binding residue
(residue number reindexed from 1)		I24 A28 L65 F69 R72 L82 C188
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.20,Kd=0.629uM
BindingDB: EC50=33nM,Kd=36nM,Ki=379nM
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:4k6i, PDBe:4k6i, PDBj:4k6i
PDBsum4k6i
PubMed24187139
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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