Structure of PDB 5z12 Chain B Binding Site BS02

Receptor Information
>5z12 Chain B (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDMPVERILEAELAVEPKTENDPVTNICQAADKQLFTLVEWAKRIPHFSE
LPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAG
VGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEA
LREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKL
IGDTPIDTFLMEMLEAP
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 chain5z12 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5z12 Structural insights into the heterodimeric complex of the nuclear receptors FXR and RXR
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I268 W305 L309 F313 R316 L326 A327 V342 I345 C432 L436
Binding residue
(residue number reindexed from 1)		I27 W64 L68 F72 R75 L85 A86 V101 I104 C191 L195
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:5z12, PDBe:5z12, PDBj:5z12
PDBsum5z12
PubMed29934308
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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