Structure of PDB 4k4j Chain A Binding Site BS02

Receptor Information
>4k4j Chain A (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPL
DDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGA
IFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALRE
KVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGD
TPIDTFLMEMLEAP
Ligand information
Ligand ID1O8
InChIInChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
InChIKeyPPGNMFUMZSAZCW-VOYUZAMQSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(/C=C/C=C(C)\C=C1/CCCc2ccccc12)=C\C(O)=O
OpenEye OEToolkits 1.7.6CC(=CC(=O)O)C=CC=C(C)C=C1CCCc2c1cccc2
CACTVS 3.370CC(C=CC=C(C)C=C1CCCc2ccccc12)=CC(O)=O
ACDLabs 12.01O=C(O)\C=C(\C=C\C=C(/C=C2/c1ccccc1CCC2)C)C
OpenEye OEToolkits 1.7.6C/C(=C\C(=O)O)/C=C/C=C(/C)\C=C\1/CCCc2c1cccc2
FormulaC20 H22 O2
Name(2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid
ChEMBLCHEMBL3098771
DrugBankDB12316
ZINC
PDB chain4k4j Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k4j Defining the Communication between Agonist and Coactivator Binding in the Retinoid X Receptor alpha Ligand Binding Domain.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I268 A271 A272 Q275 F313 R316 L326 A327 I345 C432 L436
Binding residue
(residue number reindexed from 1)		I24 A27 A28 Q31 F69 R72 L82 A83 I101 C188 L192
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.12,Kd=0.752uM
BindingDB: EC50=820nM,Kd=33nM
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:4k4j, PDBe:4k4j, PDBj:4k4j
PDBsum4k4j
PubMed24187139
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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