Structure of PDB 5uan Chain A Binding Site BS05

Receptor Information
>5uan Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HICAICGDRSSGKHYGVYSCEGCKGFFKRTVRKDCLIDKRQRNCQYCRYQ
KCLAMGMKREAVQEERANEDMPVERILEAELAVEPVTNICQAADKQLFTL
VEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATG
LHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPD
SKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIG
LKCLEHLFFFKLIGDTPIDTFLMEMLEA
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 chain5uan Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uan The quaternary architecture of RAR beta-RXR alpha heterodimer facilitates domain-domain signal transmission.
Resolution3.508 Å
Binding residue
(original residue number in PDB)		I268 A272 Q275 W305 L309 F313 R316 L326 A327 V342 C432
Binding residue
(residue number reindexed from 1)		I89 A93 Q96 W126 L130 F134 R137 L147 A148 V163 C253
Annotation score1
Binding affinityBindingDB: EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0003707 nuclear steroid receptor activity
GO:0008270 zinc ion binding
GO:0043565 sequence-specific DNA 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:5uan, PDBe:5uan, PDBj:5uan
PDBsum5uan
PubMed29021580
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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