Structure of PDB 1fd0 Chain A Binding Site BS01

Receptor Information
>1fd0 Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPQLEELITKVSKAHQETFPSLCQLGKYTTNSSADHRVQLDLGLWDKFSE
LATKCIIKIVEFAKRLPGFTGLSIADQITLLKAACLDILMLRICTRYTPE
QDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFAGQLLPLEMDDTETGLLS
AICLICGDRMDLEEPEKVDKLQEPLLEALRLYARRRRPSQPYMFPRMLMK
ITDLRGISTKGAERAITLKMEIPGPMPPLIREMLE
Ligand information
Ligand ID254
InChIInChI=1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23+
InChIKeyRNZIUDLOJHVHLZ-SLEBQGDGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)C(=N/O)/c3ccc4cc(ccc4c3)C(O)=O
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)/C(=N/O)/c3ccc4cc(ccc4c3)C(=O)O)(C)C)C
OpenEye OEToolkits 1.5.0CC1(CCC(c2c1ccc(c2)C(=NO)c3ccc4cc(ccc4c3)C(=O)O)(C)C)C
CACTVS 3.341CC1(C)CCC(C)(C)c2cc(ccc12)C(=NO)c3ccc4cc(ccc4c3)C(O)=O
ACDLabs 10.04O=C(O)c2ccc1cc(ccc1c2)C(=N\O)/c3ccc4c(c3)C(CCC4(C)C)(C)C
FormulaC26 H27 N O3
Name6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID;
SR11254
ChEMBL
DrugBank
ZINCZINC000103522842
PDB chain1fd0 Chain A Residue 450 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fd0 C-H...O hydrogen bonds in the nuclear receptor RARgamma--a potential tool for drug selectivity.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		F230 A234 C237 L271 M272 I275 F288 S289 G303 F304 I412
Binding residue
(residue number reindexed from 1)		F48 A52 C55 L89 M90 I93 F106 S107 G121 F122 I230
Annotation score1
Binding affinityMOAD: Kd~4nM
PDBbind-CN: -logKd/Ki=8.40,Kd=4nM
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:1fd0, PDBe:1fd0, PDBj:1fd0
PDBsum1fd0
PubMed12220491
UniProtP13631|RARG_HUMAN Retinoic acid receptor gamma (Gene Name=RARG)

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