Structure of PDB 3kmr Chain A Binding Site BS02

Receptor Information
>3kmr Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEVGELIEKVRKAHQETFPALCQLGKYTTNNSSEQRVSLDIDLWDKFSEL
STKCIIKTVEFAKQLPGFTTLTIADQITLLKAACLDILILRICTRYTPEQ
DTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFANQLLPLEMDDAETGLLSA
ICLICGDRQDLEQPDRVDMLQEPLLEALKVYVRKRRPSRPHMFPKMLMKI
TDLRSISAKGAERVITLKMEIPGSMPPLIQEMLE
Ligand information
Ligand IDEQN
InChIInChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
InChIKeySZWKGOZKRMMLAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.7.0CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)(C)C)C
FormulaC22 H25 N O3
Name4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid
ChEMBLCHEMBL69367
DrugBank
ZINCZINC000003784077
PDB chain3kmr Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kmr A unique secondary-structure switch controls constitutive gene repression by retinoic acid receptor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F228 L231 S232 C235 L269 I273 F286 S287 F302 V395 L398
Binding residue
(residue number reindexed from 1)		F47 L50 S51 C54 L88 I92 F105 S106 F121 V214 L217
Annotation score1
Binding affinityBindingDB: Kd=36nM,EC50=2nM,IC50=41nM
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:3kmr, PDBe:3kmr, PDBj:3kmr
PDBsum3kmr
PubMed20543827
UniProtP10276|RARA_HUMAN Retinoic acid receptor alpha (Gene Name=RARA)

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