Structure of PDB 4ozt Chain E Binding Site BS01

Receptor Information
>4ozt Chain E (length=238) Species: 121224 (Pediculus humanus corporis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKPISPEQEELIHRLVYFQNEYEQPSDEDLKRISNTPSEGEDQSDLNFRH
ITEITILTVQLIVEFAKRLPGFDKLLREDQIALLKACSSEVMMLRMARRY
DVGSDSILFANNQPYTRDSYSLAGMGETVDDLLRFCRQMYGMKVDNAEYA
LLTAIVIFSERPSLIEGWKVEKIQEIYLEALKVYVDNRRKPASGTIFAKL
LSVLTELRTLGNLNSEMCFSLKLKNKKLPPFLAEIWDV
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 chain4ozt Chain E Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ozt Unprecedented conformational flexibility revealed in the ligand-binding domains of the Bovicola ovis ecdysone receptor (EcR) and ultraspiracle (USP) subunits.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		E303 I334 T335 T338 R375 M376 F389 Y400
Binding residue
(residue number reindexed from 1)		E23 I54 T55 T58 R95 M96 F109 Y120
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:4ozt, PDBe:4ozt, PDBj:4ozt
PDBsum4ozt
PubMed25004972
UniProtE0VVT4

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