Structure of PDB 2r40 Chain A Binding Site BS01

Receptor Information
>2r40 Chain A (length=238) Species: 7102 (Heliothis virescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QELSIERLLEMESLVADPSEEFQFLRVGPDSNVPPKFRAPVSSLCQIGNK
QIAALVVWARDIPHFSQLEMEDQILLIKGSWNELLLFAIAWRSMEFLTTT
SPPQLMCLMPGMTLHRNSALQAGVGQIFDRVLSELSLKMRTLRVDQAEYV
ALKAIILLNPDVKGLKNRQEVEVLREKMFLCLDEYCRRSRSSEEGRFAAL
LLRLPALRSISLKSFEHLFFFHLVADTSIAGYIRDALR
Ligand information
Ligand IDEPH
InChIInChI=1S/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/b5-3+,10-8+,13-11?,16-14+,20-18+/t37-/m1/s1
InChIKeyMABRTXOVHMDVAT-AAEGOEIASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C\CC\C=C\CC\C=C\C)CO[P@@](O)(=O)OCCN
ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCC)COP(=O)(OCCN)O)CCCCCC/C=C/CC/C=C/CC/C=C/C
OpenEye OEToolkits 1.5.0CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCCC=CCCC=CC)COP(=O)(O)OCCN
CACTVS 3.341CCCC=CCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC=CCCC=CCCC=CC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 1.5.0CCCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCCC=CCCC=CC)CO[P@](=O)(O)OCCN
FormulaC39 H68 N O8 P
NameL-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE
ChEMBL
DrugBankDB03047
ZINC
PDB chain2r40 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r40 Critical Role of Desolvation in the Binding of 20-Hydroxyecdysone to the Ecdysone Receptor
Resolution2.402 Å
Binding residue
(original residue number in PDB)		P239 F242 L249 N287 L290 M323 L331 A339 G340 V341 F345 L435 F438
Binding residue
(residue number reindexed from 1)		P34 F37 L44 N82 L85 M106 L114 A122 G123 V124 F128 L218 F221
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003707 nuclear steroid receptor activity
GO:0004879 nuclear receptor activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0030522 intracellular receptor signaling pathway
GO:0043401 steroid hormone 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:2r40, PDBe:2r40, PDBj:2r40
PDBsum2r40
PubMed17848566
UniProtQ7SIF6

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