Structure of PDB 1p8d Chain B Binding Site BS02

Receptor Information
>1p8d Chain B (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGASRDARQQRFAH
FTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRY
NHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEY
ALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPR
MLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV
Ligand information
Ligand IDCO1
InChIInChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChIKeyOSENKJZWYQXHBN-XVYZBDJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C
ACDLabs 10.04OC4CC3=CCC5C2C(C(C(CCC1OC1(C)C)C)CC2)(C)CCC5C3(C)CC4
CACTVS 3.341C[CH](CC[CH]1OC1(C)C)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]23C
CACTVS 3.341C[C@H](CC[C@@H]1OC1(C)C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
OpenEye OEToolkits 1.5.0C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
FormulaC27 H44 O2
Name17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL;
24,25(S)-EPOXYCHOLESTEROL
ChEMBLCHEMBL434302
DrugBank
ZINC
PDB chain1p8d Chain B Residue 109 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1p8d X-ray crystal structure of the liver X receptor beta ligand binding domain: regulation by a histidine-tryptophan switch.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F243 F271 E281 M312 E315 R319 F329 H435 W457
Binding residue
(residue number reindexed from 1)		F26 F51 E61 M92 E95 R99 F109 H215 W237
Annotation score1
Binding affinityBindingDB: EC50=286nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006629 lipid metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1p8d, PDBe:1p8d, PDBj:1p8d
PDBsum1p8d
PubMed12736258
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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