Structure of PDB 3ozj Chain C Binding Site BS02

Receptor Information
>3ozj Chain C (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 C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 I310 F313 V342 I345 C432 H435 L436 F439
Binding residue
(residue number reindexed from 1)		I25 I67 F70 V99 I102 C189 H192 L193 F196
Annotation score1
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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