Structure of PDB 1dkf Chain B Binding Site BS01

Receptor Information
>1dkf Chain B (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEVGELIEKVRKAHQETFPALCQLGKYTTSEQRVSLDIDLWDKFSELSTK
CIIKTVEFAKQLPGFTTLTIADQITLLKAACLDILILRICTRYTPEQDTM
TFSDGLTLNRTQMHNAGFGPLTDLVFAFANQLLPLEMDDAETGLLSAICL
ICGDRQDLEQPDRVDMLQEPLLEALKVYVRKRRPSRPHMFPKMLMKITDL
RSISAKGAERVITLKMEIPGSMPPLIQEMLEN
Ligand information
Ligand IDBMS
InChIInChI=1S/C29H26N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-12,15-17,23H,13-14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyWBEIHCAWTAWTBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc5ccccc5nc4)C
ACDLabs 10.04O=C(O)c1ccc(cc1)NC(=O)c2ccc5c(c2)C(c3cc4ccccc4nc3)CCC5(C)C
CACTVS 3.341CC1(C)CC[CH](c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(O)=O
CACTVS 3.341CC1(C)CC[C@H](c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(O)=O
FormulaC29 H26 N2 O3
Name4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL-7-CARBONYL)-AMINO]-BENZOIC ACID
ChEMBL
DrugBank
ZINC
PDB chain1dkf Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dkf Crystal structure of a heterodimeric complex of RAR and RXR ligand-binding domains.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F228 S229 L231 S232 T233 C235 L269 I273 F286 S287 F302 G391 M406
Binding residue
(residue number reindexed from 1)		F44 S45 L47 S48 T49 C51 L85 I89 F102 S103 F118 G207 M222
Annotation score1
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:1dkf, PDBe:1dkf, PDBj:1dkf
PDBsum1dkf
PubMed10882070
UniProtP10276|RARA_HUMAN Retinoic acid receptor alpha (Gene Name=RARA)

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