Structure of PDB 4dqm Chain C Binding Site BS02

Receptor Information
>4dqm Chain C (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEVGELIEKVRKAHQETFPALCQLGKYTTNNSSEQRVSLDIDLWDKFSEL
STKCIIKTVEFAKQLPGFTTLTIADQITLLKAACLDILILRICTRYTPEQ
DTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFANQLLPLEMDDAETGLLSA
ICLICGDRQDLEQPDRVDMLQEPLLEALKVYVRKRRPSRPHMFPKMLMKI
TDLRSISAKGAERVITLKMEIPGSMPPLIQEMLE
Ligand information
Ligand IDLUF
InChIInChI=1S/C25H38O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,24,27H,6-9,12-16H2,1-5H3/b18-11+,19-10+/t24-/m0/s1
InChIKeyJPWPYTMXSXYUPG-XKILHPSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C/CCC2=CC(=O)O[C@@H]2O)/C)/C
CACTVS 3.370C\C(CC\C=C(C)\CCC1=C(C)CCCC1(C)C)=C/CCC2=CC(=O)O[C@@H]2O
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)CCC(=CCCC(=CCCC2=CC(=O)OC2O)C)C
CACTVS 3.370CC(CCC=C(C)CCC1=C(C)CCCC1(C)C)=CCCC2=CC(=O)O[CH]2O
ACDLabs 12.01O=C1OC(O)C(=C1)CC/C=C(\C)CC\C=C(/C)CCC2=C(C)CCCC2(C)C
FormulaC25 H38 O3
Name(5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one;
Luffariellolide
ChEMBL
DrugBank
ZINCZINC000005766341
PDB chain4dqm Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dqm Revealing a natural marine product as a novel agonist for retinoic acid receptors with a unique binding mode and inhibitory effects on cancer cells.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		F228 L231 C235 L266 L269 I273 R276 F286 S287 V395
Binding residue
(residue number reindexed from 1)		F47 L50 C54 L85 L88 I92 R95 F105 S106 V214
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0048384 retinoic acid 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:4dqm, PDBe:4dqm, PDBj:4dqm
PDBsum4dqm
PubMed22642567
UniProtP10276|RARA_HUMAN Retinoic acid receptor alpha (Gene Name=RARA)

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