Structure of PDB 4oc7 Chain A Binding Site BS02

Receptor Information
>4oc7 Chain A (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLD
DQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAI
FDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREK
VYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDT
PIDTFLMEMLEAP
Ligand information
Ligand ID2QO
InChIInChI=1S/C18H16O3/c1-2-4-13-5-3-6-15(11-13)16-12-14(7-9-17(16)19)8-10-18(20)21/h2-3,5-12,19H,1,4H2,(H,20,21)/b10-8+
InChIKeyRHYATHLMUIVCPK-CSKARUKUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(CC=C)c2
ACDLabs 12.01O=C(O)\C=C\c2ccc(O)c(c1cc(ccc1)C\C=C)c2
OpenEye OEToolkits 1.7.6C=CCc1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O
CACTVS 3.385OC(=O)C=Cc1ccc(O)c(c1)c2cccc(CC=C)c2
OpenEye OEToolkits 1.7.6C=CCc1cccc(c1)c2cc(ccc2O)C=CC(=O)O
FormulaC18 H16 O3
Name(2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid;
(E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid
ChEMBL
DrugBank
ZINCZINC000213029638
PDB chain4oc7 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4oc7 A natural-product switch for a dynamic protein interface.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I268 N306 F313 R316 L436
Binding residue
(residue number reindexed from 1)		I23 N61 F68 R71 L191
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:4oc7, PDBe:4oc7, PDBj:4oc7
PDBsum4oc7
PubMed24821627
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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