Structure of PDB 3ips Chain A Binding Site BS02

Receptor Information
>3ips Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLSPEQLGMIEKLVAAQQVTPWPSREARQQRFAHFTELAIVSVQEIVDFA
KQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKDFSYN
REDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRPNV
QDQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSVHS
EQVFALRLQDKKLPPLLSEIWDVH
Ligand information
Ligand IDO90
InChIInChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
InChIKeyTZBRFAASYWFUGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02O=C(O)Cc3ccc(SCCCOc2ccc1c(onc1C(F)(F)F)c2CCC)c(Cl)c3
CACTVS 3.352CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc3c1onc3C(F)(F)F
OpenEye OEToolkits 1.7.0CCCc1c(ccc2c1onc2C(F)(F)F)OCCCSc3ccc(cc3Cl)CC(=O)O
FormulaC22 H21 Cl F3 N O4 S
Name{3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid
ChEMBLCHEMBL23296
DrugBank
ZINCZINC000003834054
PDB chain3ips Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ips X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		F257 L260 S264 M298 E301 T302 R305 F315 F335 W443
Binding residue
(residue number reindexed from 1)		F35 L38 S42 M76 E79 T80 R83 F93 F113 W221
Annotation score1
Binding affinityMOAD: Ki=64nM
PDBbind-CN: -logKd/Ki=7.19,Ki=64nM
BindingDB: EC50=35nM,IC50=32nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3ips, PDBe:3ips, PDBj:3ips
PDBsum3ips
PubMed20382159
UniProtQ13133|NR1H3_HUMAN Oxysterols receptor LXR-alpha (Gene Name=NR1H3)

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