Structure of PDB 4dm6 Chain B Binding Site BS02

Receptor Information
>4dm6 Chain B (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEMTAELDDLTEKIRKAHQETFPSLCQLGKYTTNSSADHRVRLDLGLWDK
FSELATKCIIKIVEFAKRLPGFTGLTIADQITLLKAACLDILILRICTRY
TPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFTFANQLLPLEMDDTETG
LLSAICLICGDRQDLEEPTKVDKLQEPLLEALKIYIRKRRPSKPHMFPKI
LMKITDLRSISAKGAERVITLKMEIPGSMPPLIQEMLEN
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 chain4dm6 Chain B Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dm6 Structural basis for a molecular allosteric control mechanism of cofactor binding to nuclear receptors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F1230 L1233 A1234 C1237 L1271 I1272 I1275 F1288 S1289 F1304 G1393 V1397 L1400 I1412
Binding residue
(residue number reindexed from 1)		F51 L54 A55 C58 L92 I93 I96 F109 S110 F125 G214 V218 L221 I233
Annotation score1
Binding affinityBindingDB: 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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4dm6, PDBe:4dm6, PDBj:4dm6
PDBsum4dm6
PubMed22355136
UniProtP10826|RARB_HUMAN Retinoic acid receptor beta (Gene Name=RARB)

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