Structure of PDB 6ssq Chain B Binding Site BS02

Receptor Information
>6ssq Chain B (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLVPRGSHMESYEMTAELDDLTEKIRKAHQETFPSLCQLGKYTTNSSADH
RVRLDLGLWDKFSELATKCIIKIVEFAKRLPGFTGLTIADQITLLKAACL
DILILRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFTFANQL
LPLEMDDTETGLLSAICLICGDRQDLEEPTKVDKLQEPLLEALKIYIRKR
RPSKPHMFPKILMKITDLRSISAKGAERVITLKMEIPGSMPPLIQEMME
Ligand information
Ligand ID754
InChIInChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-
InChIKeyHNODNXQAYXJFMQ-LQUSFLDPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCOc1cc2c(cc1/C(=C\C=C\C(=C\C(=O)O)\C)/C)C(CCC2(C)C)(C)C
CACTVS 3.352CCCOc1cc2c(cc1C(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC2(C)C
ACDLabs 11.02O=C(O)\C=C(\C=C\C=C(/c1c(OCCC)cc2c(c1)C(CCC2(C)C)(C)C)C)C
OpenEye OEToolkits 1.7.0CCCOc1cc2c(cc1C(=CC=CC(=CC(=O)O)C)C)C(CCC2(C)C)(C)C
CACTVS 3.352CCCOc1cc2c(cc1\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)(C)CCC2(C)C
FormulaC26 H36 O3
Name(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid
ChEMBLCHEMBL109581
DrugBank
ZINCZINC000001892655
PDB chain6ssq Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ssq Regulation of RXR-RAR Heterodimers by RXR- and RAR-Specific Ligands and Their Combinations.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F221 I229 L259 L262 I263 I266 F279 S280 F295
Binding residue
(residue number reindexed from 1)		F62 I70 L100 L103 I104 I107 F120 S121 F136
Annotation score1
Binding affinityBindingDB: EC50=10nM,Ki=2587nM
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:6ssq, PDBe:6ssq, PDBj:6ssq
PDBsum6ssq
PubMed31694317
UniProtP10826|RARB_HUMAN Retinoic acid receptor beta (Gene Name=RARB)

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