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Structure of PDB 1xap Chain A Binding Site BS01

Receptor Information
>1xap Chain A (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AELDDLTEKIRKAHQETFPSLCQLGKYTTNSSADHRVRLDLGLWDKFSEL
ATKCIIKIVEFAKRLPGFTGLTIADQITLLKAACLDILILRICTRYTPEQ
DTMTFSDGLTLNRTQMHNAGFGPLTDLVFTFANQLLPLEMDDTETGLLSA
ICLICGDRQDLEEPTKVDKLQEPLLEALKIYIRKRRPHMFPKILMKITDL
RSISAKGAERVITLKMEIPGSMPPLIQEMLEN
Ligand information
Ligand IDTTB
InChIInChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
InChIKeyFOIVPCKZDPCJJY-JQIJEIRASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=Cc1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C
OpenEye OEToolkits 1.5.0C/C(=C\c1ccc(cc1)C(=O)O)/c2ccc3c(c2)C(CCC3(C)C)(C)C
ACDLabs 10.04O=C(O)c1ccc(cc1)\C=C(\c2ccc3c(c2)C(CCC3(C)C)(C)C)C
OpenEye OEToolkits 1.5.0CC(=Cc1ccc(cc1)C(=O)O)c2ccc3c(c2)C(CCC3(C)C)(C)C
CACTVS 3.341C\C(=C/c1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C
FormulaC24 H28 O2
Name4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PROP-1-ENYL]BENZOIC ACID;
TTNPB
ChEMBLCHEMBL275311
DrugBankDB02877
ZINCZINC000004475360
PDB chain1xap Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1xap Rational design of RAR-selective ligands revealed by RARbeta crystal structure
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F221 L224 L259 L262 F279 S280 R387 L407
Binding residue
(residue number reindexed from 1)		F47 L50 L85 L88 F105 S106 R210 L230
Annotation score1
Binding affinityMOAD: Kd=2.5nM
PDBbind-CN: -logKd/Ki=8.70,Kd=2nM
BindingDB: EC50=4nM,Ki=0.500000nM,Kd=5nM,IC50=5nM
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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Cellular Component
External links
PDB RCSB:1xap, PDBe:1xap, PDBj:1xap
PDBsum1xap
PubMed15319780
UniProtP10826|RARB_HUMAN Retinoic acid receptor beta (Gene Name=RARB)

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