Structure of PDB 4umm Chain G Binding Site BS01

Receptor Information
>4umm Chain G (length=236) Species: 7102 (Heliothis virescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPPLTANQKSLIARLVWYQEGYEQPSEEDLKRVTQTWDSDMPFRQITEMT
ILTVQLIVEFAKGLPGFAKISQSDQITLLKACSSEVMMLRVARRYDAATD
SVLFANNQAYTRDNYRKAGMAYVIEDLLHFCRCMYSMMMDNVHYALLTAI
VIFSDRPGLEQPLLVEEIQRYYLNTLRVYILNQNSASPRCAVIFGKILGI
LTEIRTLGMQNSNMCISLKLKNRKLPPFLEEIWDVA
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 chain4umm Chain G Residue 1530 [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]
PDB4umm The Palindromic DNA-Bound Usp-Ecr Nuclear Receptor Adopts an Asymmetric Organization with Allosteric Domain Positioning.
Resolution11.6 Å
Binding residue
(original residue number in PDB)		E309 I339 M342 T343 T346 R383 F397 A398 Y408 N504
Binding residue
(residue number reindexed from 1)		E23 I46 M49 T50 T53 R90 F104 A105 Y115 N211
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:4umm, PDBe:4umm, PDBj:4umm
PDBsum4umm
PubMed24942373
UniProtO18473|ECR_HELVI Ecdysone receptor (Gene Name=EcR)

[Back to BioLiP]