Structure of PDB 3pcu Chain A Binding Site BS02

Receptor Information
>3pcu 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 IDLX8
InChIInChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1
InChIKeyAWMHMGFGCLBSAY-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)OC(C)(C)[C@@H]1Cc2cc3c(cc2O1)OC(=O)C(=C3)C(C)(C)C=C
OpenEye OEToolkits 1.7.0CC(=O)OC(C)(C)C1Cc2cc3c(cc2O1)OC(=O)C(=C3)C(C)(C)C=C
CACTVS 3.370CC(=O)OC(C)(C)[C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
ACDLabs 12.01O=C(OC(C)(C)C3Oc2cc1OC(=O)C(=Cc1cc2C3)C(/C=C)(C)C)C
CACTVS 3.370CC(=O)OC(C)(C)[CH]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
FormulaC21 H24 O5
Name2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate
ChEMBLCHEMBL3577084
DrugBank
ZINCZINC000001558484
PDB chain3pcu Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pcu (+)-Rutamarin as a Dual Inducer of Both GLUT4 Translocation and Expression Efficiently Ameliorates Glucose Homeostasis in Insulin-Resistant Mice.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I268 A271 A272 Q275 L309 F313 R316 L326 A327 V342 I345 C432 H435 L436 F439
Binding residue
(residue number reindexed from 1)		I21 A24 A25 Q28 L62 F66 R69 L79 A80 V95 I98 C185 H188 L189 F192
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.29,Kd=5.08uM
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:3pcu, PDBe:3pcu, PDBj:3pcu
PDBsum3pcu
PubMed22384078
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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