Structure of PDB 1xiu Chain B Binding Site BS02

Receptor Information
>1xiu Chain B (length=224) Species: 6526 (Biomphalaria glabrata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNDMPVEQILEAELAVDPKIDTYIDAQKDPVTNICQAADKQLFTLVEWAK
RIPHFTELPLEDQVILLRAGWNELLIAGFSHRSIMAKDGILLATGLHVHR
SSAHQAGVGTIFDRVLTELVAKMRDMKMDKTELGCLRAVVLFNPDAKGLT
AVQEVEQLREKVYASLEEYTKSRYPEEPGRFAKLLLRLPALRSIGLKCLE
HLFFFKLIGDQPIDTFLMEMLENP
Ligand information
Ligand ID9CR
InChIInChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
InChIKeySHGAZHPCJJPHSC-ZVCIMWCZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
CACTVS 3.370CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1
ACDLabs 12.01O=C(O)\C=C(\C=C\C=C(/C=C/C1=C(C)CCCC1(C)C)C)C
CACTVS 3.370CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C
FormulaC20 H28 O2
Name(9cis)-retinoic acid
ChEMBLCHEMBL705
DrugBankDB00523
ZINCZINC000012661824
PDB chain1xiu Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xiu Crystal Structure of a Novel Tetrameric Complex of Agonist-bound Ligand-binding Domain of Biomphalaria glabrata Retinoid X Receptor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I242 A246 Q249 F287 R290 V316 C406 L410
Binding residue
(residue number reindexed from 1)		I34 A38 Q41 F79 R82 V108 C198 L202
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003707 nuclear steroid receptor activity
GO:0008270 zinc ion binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
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:1xiu, PDBe:1xiu, PDBj:1xiu
PDBsum1xiu
PubMed16274693
UniProtQ8T5C6|RXR_BIOGL Retinoic acid receptor RXR (Gene Name=RXR)

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