Structure of PDB 2nxx Chain H Binding Site BS01

Receptor Information
>2nxx Chain H (length=234) 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
LRTLGNQNSEMCFSLKLKNKKLPPFLAEIWDVDL
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 H Residue 5 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 H331 I358 I361 T362 T365 R402 F416 V417 Y427
Binding residue
(residue number reindexed from 1)		E20 H21 I45 I48 T49 T52 R89 F103 V104 Y114
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:2nxx, PDBe:2nxx, PDBj:2nxx
PDBsum2nxx
PubMed17673910
UniProtA1JUG3

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