Structure of PDB 3ozj Chain A Binding Site BS02

Receptor Information
>3ozj Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEDMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELP
LDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVG
AIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALR
EKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIG
DTPIDTFLMEMLEAP
Ligand information
Ligand IDBGV
InChIInChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
InChIKeyDCNRYQODUSSOKC-MMLVVLEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
CACTVS 3.370C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH](OC(C)=O)[C]3(C)[CH]1C=CC3=O
ACDLabs 12.01O=C1C=CC2C(CC3OC(=O)\C(=C)C3C(OC(=O)C)C12C)C
OpenEye OEToolkits 1.7.0CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
CACTVS 3.370C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]3(C)[C@H]1C=CC3=O
FormulaC17 H20 O5
Name(3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate;
bigelovin
ChEMBLCHEMBL486997
DrugBank
ZINC
PDB chain3ozj Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ozj Structure basis of bigelovin as a selective RXR agonist with a distinct binding mode
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I268 F313 F346 C432 L436
Binding residue
(residue number reindexed from 1)		I25 F70 F103 C189 L193
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.11,Kd=7.7uM
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:3ozj, PDBe:3ozj, PDBj:3ozj
PDBsum3ozj
PubMed21262235
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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