Structure of PDB 3kmz Chain A Binding Site BS03

Receptor Information
>3kmz Chain A (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPEVGELIEKVRKAHQETFPALCQLGKYTTNNSSEQRVSLDIDLWDKFSE
LSTKCIIKTVEFAKQLPGFTTLTIADQITLLKAACLDILILRICTRYTPE
QDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFANQLLPLEMDDAETGLLS
AICLICGDRQDLEQPDRVDMLQEPLLEALKVYVRKRRPSRPHMFPKMLMK
ITDLRSISAKGAERVITLKME
Ligand information
Ligand IDEQO
InChIInChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+
InChIKeyYCADIXLLWMXYKW-CMDGGOBGSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC1(C)CC=C(C#Cc2ccccc2)c3cc(/C=C/c4ccc(cc4)C(O)=O)ccc13
OpenEye OEToolkits 1.7.0CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3)C(=O)O)C#Cc4ccccc4)C
CACTVS 3.352CC1(C)CC=C(C#Cc2ccccc2)c3cc(C=Cc4ccc(cc4)C(O)=O)ccc13
OpenEye OEToolkits 1.7.0CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc3)C(=O)O)C#Cc4ccccc4)C
FormulaC29 H24 O2
Name4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid
ChEMBLCHEMBL472172
DrugBank
ZINCZINC000034023910
PDB chain3kmz Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kmz A unique secondary-structure switch controls constitutive gene repression by retinoic acid receptor.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F228 S232 C235 L269 I270 F286 S287 F302
Binding residue
(residue number reindexed from 1)		F48 S52 C55 L89 I90 F106 S107 F122
Annotation score1
Binding affinityBindingDB: IC50=114nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0048384 retinoic acid receptor signaling pathway
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:3kmz, PDBe:3kmz, PDBj:3kmz
PDBsum3kmz
PubMed20543827
UniProtP10276|RARA_HUMAN Retinoic acid receptor alpha (Gene Name=RARA)

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