Structure of PDB 2nxx Chain G Binding Site BS01

Receptor Information
>2nxx Chain G (length=233) Species: 7070 (Tribolium castaneum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISPEQEELIHRLVYFQNEYEHPSEEDVKRIINDGEDQCDVRFRHITEITI
LTVQLIVEFAKRLPGFDKLLREDQIALLKACSSEVMMFRMARRYDVQTDS
ILFVNNQPYSRDSYNLAGMGETIEDLLHFCRTMYSMRVDNAEYALLTAIV
IFSERPALIEGWKVEKIQEIYLEALRAYVDNRRKPKPGTIFAKLLSVLTE
LRTLGNQNSEMCFSLKLKNKKLPPFLAEIWDVD
Ligand information
Ligand IDP1A
InChIInChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
InChIKeyPJYYBCXMCWDUAZ-JJJZTNILSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
OpenEye OEToolkits 1.5.0CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
CACTVS 3.341CC(C)CC[CH](O)[C](C)(O)[CH]1CC[C]2(O)C3=CC(=O)[CH]4C[CH](O)[CH](O)C[C]4(C)[CH]3CC[C]12C
ACDLabs 10.04O=C1C=C3C(C2(CC(O)C(O)CC12)C)CCC4(C)C(C(O)(C)C(O)CCC(C)C)CCC34O
CACTVS 3.341CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
FormulaC27 H44 O6
Name2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE;
PONASTERONE A;
25-DEOXYECDYSTERONE;
25-DEOXY-20-HYDROXYECDYSONE,
ChEMBLCHEMBL549789
DrugBank
ZINCZINC000004097822
PDB chain2nxx Chain G Residue 5 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2nxx Structural and functional characterization of a novel type of ligand-independent RXR-USP receptor.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		E330 I361 T362 T365 R402 M403 F416 V417 Y427 M432
Binding residue
(residue number reindexed from 1)		E20 I48 T49 T52 R89 M90 F103 V104 Y114 M119
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2nxx, PDBe:2nxx, PDBj:2nxx
PDBsum2nxx
PubMed17673910
UniProtA1JUG3

[Back to BioLiP]