Structure of PDB 1r20 Chain D Binding Site BS01

Receptor Information
>1r20 Chain D (length=228) Species: 7102 (Heliothis virescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPPLTANQKSLIARLVYYQEGYEQPSEEDLKRDMPFRQITEMTILTVQLI
VEFAKGLPGFSKISQSDQITLLKACSSEVMMLRVARRYDAATDSVLFANN
QAYTRDNYRKAGMAYVIEDLLHFCRCMYSMMMDNVHYALLTAIVIFSDRP
GLEQPSLVEEIQRYYLNTLRVYILNQNSASPRSAVIFGKILGILTEIRTL
GMQNSNMCISLKLKNRKLPPFLEEIWDV
Ligand information
Ligand IDHWG
InChIInChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)
InChIKeyJGJACZABNQGPMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)C(=O)N(C(C)(C)C)NC(=O)c2ccc3c(c2C)OCCO3)C
ACDLabs 10.04O=C(c1cc(cc(c1)C)C)N(NC(=O)c3ccc2OCCOc2c3C)C(C)(C)C
CACTVS 3.341Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCOc3c2C)C(C)(C)C
FormulaC23 H28 N2 O4
NameN-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE;
3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,3-DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE;
BYI6830
ChEMBLCHEMBL254520
DrugBankDB07929
ZINCZINC000006521894
PDB chain1r20 Chain D Residue 2000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1r20 Structural adaptability in the ligand-binding pocket of the ecdysone hormone receptor.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T343 M380 Y403 Y408 V416 L500 Q503 N504 M507
Binding residue
(residue number reindexed from 1)		T43 M80 Y103 Y108 V116 L200 Q203 N204 M207
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:1r20, PDBe:1r20, PDBj:1r20
PDBsum1r20
PubMed14595375
UniProtO18473|ECR_HELVI Ecdysone receptor (Gene Name=EcR)

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