Structure of PDB 1k74 Chain A Binding Site BS02

Receptor Information
>1k74 Chain A (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQL
FTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILL
ATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLF
NPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALR
SIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP
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 chain1k74 Chain A Residue 463 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k74 Structural determinants of ligand binding selectivity between the peroxisome proliferator-activated receptors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I268 A272 Q275 W305 F313 R316 L326 A327 C432 L436
Binding residue
(residue number reindexed from 1)		I42 A46 Q49 W79 F87 R90 L100 A101 C206 L210
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: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:1k74, PDBe:1k74, PDBj:1k74
PDBsum1k74
PubMed11698662
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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