Structure of PDB 5zqu Chain D Binding Site BS01

Receptor Information
>5zqu Chain D (length=196) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASF
SHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMD
KTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPG
RFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPH
Ligand information
Ligand ID9HF
InChIInChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)
InChIKeyQSRQAKVNYDAVIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1n3c4ccc(cc4nn3)C(=O)O)C(CCC2(C)C)(C)C
CACTVS 3.385Cc1cc2c(cc1n3nnc4cc(ccc34)C(O)=O)C(C)(C)CCC2(C)C
FormulaC22 H25 N3 O2
Name1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid;
1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1H-benzotriazole-5-carboxylic acid
ChEMBLCHEMBL2146901
DrugBank
ZINCZINC000095562016
PDB chain5zqu Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zqu Dual conformation of the ligand induces the partial agonistic activity of retinoid X receptor alpha (RXR alpha ).
Resolution2.60039 Å
Binding residue
(original residue number in PDB)		A272 Q275 W305 L309 R316 L326 A327 F438
Binding residue
(residue number reindexed from 1)		A9 Q12 W42 L46 R53 L63 A64 F175
Annotation score1
Binding affinityBindingDB: EC50=143nM
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:5zqu, PDBe:5zqu, PDBj:5zqu
PDBsum5zqu
PubMed30565665
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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