Structure of PDB 1r1k Chain A Binding Site BS01

Receptor Information
>1r1k Chain A (length=241) Species: 7102 (Heliothis virescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQELSIERLLEMESLVADPSEEFQFLRVGPDSNVPPKFRAPVSSLCQIGN
KQIAALVVWARDIPHFSQLEMEDQILLIKGSWNELLLFAIAWRSMEFLTE
RTTSPPQLMCLMPGMTLHRNSALQAGVGQIFDRVLSELSLKMRTLRVDQA
EYVALKAIILLNPDVKGLKNRQEVEVLREKMFLCLDEYCRRSRSSEEGRF
AALLLRLPALRSISLKSFEHLFFFHLVADTSIAGYIRDALR
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 chain1r1k Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1r1k Structural adaptability in the ligand-binding pocket of the ecdysone hormone receptor.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L230 V238 P239 F242 L249 L290 M323 L331 Q338 A339 S431 F438
Binding residue
(residue number reindexed from 1)		L26 V34 P35 F38 L45 L86 M109 L117 Q124 A125 S217 F224
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:1r1k, PDBe:1r1k, PDBj:1r1k
PDBsum1r1k
PubMed14595375
UniProtQ7SIF6

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