Structure of PDB 5lyq Chain A Binding Site BS02

Receptor Information
>5lyq Chain A (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMPVERILEAELAVEPDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDD
QVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIF
DRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKV
YASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTP
IDTFLMEMLEAP
Ligand information
Ligand ID7BE
InChIInChI=1S/C26H30O4/c1-24(2)11-12-25(3,4)20-15-22-17(14-19(20)24)8-10-26(30-22)9-7-16-13-18(23(27)28)5-6-21(16)29-26/h5-6,13-15H,7-12H2,1-4H3,(H,27,28)/t26-/m0/s1
InChIKeyBWUCHLRCLVDMCC-SANMLTNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(CCC(c2c1cc3c(c2)O[C@@]4(CCc5cc(ccc5O4)C(=O)O)CC3)(C)C)C
CACTVS 3.385CC1(C)CCC(C)(C)c2cc3O[C@@]4(CCc5cc(ccc5O4)C(O)=O)CCc3cc12
OpenEye OEToolkits 2.0.6CC1(CCC(c2c1cc3c(c2)OC4(CCc5cc(ccc5O4)C(=O)O)CC3)(C)C)C
CACTVS 3.385CC1(C)CCC(C)(C)c2cc3O[C]4(CCc5cc(ccc5O4)C(O)=O)CCc3cc12
FormulaC26 H30 O4
Name(2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5lyq Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lyq Designed Spiroketal Protein Modulation.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		I268 A271 A272 L309 F313 R316 L326 A327 V342 C432 H435 L436
Binding residue
(residue number reindexed from 1)		I22 A25 A26 L63 F67 R70 L80 A81 V96 C186 H189 L190
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:5lyq, PDBe:5lyq, PDBj:5lyq
PDBsum5lyq
PubMed28407400
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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