Structure of PDB 8pp0 Chain A Binding Site BS02

Receptor Information
>8pp0 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 ID7QJ
InChIInChI=1S/C18H18F3N3O3/c1-24(13-7-3-5-11-4-2-6-12(11)13)15-10-14(18(19,20)21)22-17(23-15)27-9-8-16(25)26/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,25,26)
InChIKeyYMSJOQCCWIPKGF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(c1cc(nc(OCCC(O)=O)n1)C(F)(F)F)c2cccc3CCCc23
OpenEye OEToolkits 2.0.7CN(c1cccc2c1CCC2)c3cc(nc(n3)OCCC(=O)O)C(F)(F)F
FormulaC18 H18 F3 N3 O3
Name3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8pp0 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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PDB8pp0 Structure-Guided Design of a Highly Potent Partial RXR Agonist with Superior Physicochemical Properties.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I268 A272 Q275 W305 N306 I310 F313 R316 L326 A327
Binding residue
(residue number reindexed from 1)		I24 A28 Q31 W61 N62 I66 F69 R72 L82 A83
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:8pp0, PDBe:8pp0, PDBj:8pp0
PDBsum8pp0
PubMed38237049
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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