Structure of PDB 7bju Chain D Binding Site BS01

Receptor Information
>7bju Chain D (length=231) Species: 7102 (Heliothis virescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVPPLTANQKSLIARLVYYQEGYEQPSEEDLKRVSDMPFRQITEMTILTV
QLIVEFAKGLPGFSKISQSDQITLLKACSSEVMMLRVARRYDAATDSVLF
ANNQAYTRDNYRKAGMAYVIEDLLHFCRCMYSMMMDNVHYALLTAIVIFS
DRPGLEQPSLVEEIQRYYLNTLRVYILNQNSASPRSAVIFGKILGILTEI
RTLGMQNSNMCISLKLKNRKLPPFLEEIWDV
Ligand information
Ligand ID834
InChIInChI=1S/C23H24ClN3O3/c1-13(2)20-15(4)25-22(17-7-5-6-8-18(17)24)27(20)26-23(28)16-9-10-19-21(14(16)3)30-12-11-29-19/h5-10,13H,11-12H2,1-4H3,(H,26,28)
InChIKeyXLNQTHXOKGRTAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02Clc1ccccc1c2nc(c(n2NC(=O)c4ccc3OCCOc3c4C)C(C)C)C
OpenEye OEToolkits 1.7.0Cc1c(ccc2c1OCCO2)C(=O)Nn3c(c(nc3c4ccccc4Cl)C)C(C)C
CACTVS 3.352CC(C)c1n(NC(=O)c2ccc3OCCOc3c2C)c(nc1C)c4ccccc4Cl
FormulaC23 H24 Cl N3 O3
NameN-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;
N-(2-(2-chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-1-yl)-5-methyl-2,3-dihyrobenzo[b][1,4]dioxine-6-carboxamide
ChEMBL
DrugBank
ZINCZINC000034391431
PDB chain7bju Chain D Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bju Nonsteroidal ecdysone receptor agonists use a water channel for binding to the ecdysone receptor complex EcR/USP.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		T343 M381 V384 Y403 Y408 M413 V416 L420 Q503 N504 M507 W526
Binding residue
(residue number reindexed from 1)		T46 M84 V87 Y106 Y111 M116 V119 L123 Q206 N207 M210 W229
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
GO:0035100 ecdysone binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0035076 ecdysone receptor signaling pathway
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:7bju, PDBe:7bju, PDBj:7bju
PDBsum7bju
PubMed33746550
UniProtO18473|ECR_HELVI Ecdysone receptor (Gene Name=EcR)

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