Structure of PDB 1nq7 Chain A Binding Site BS02

Receptor Information
>1nq7 Chain A (length=244) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMSEIDRIAQNIIKSHLETCQYTMEELHQLAWQTHTYEEIKAYQSKSREA
LWQQCAIQITHAIQYVVEFAKRITGFMELCQNDQILLLKSGCLEVVLVRM
CRAFNPLNNTVLFEGKYGGMQMFKALGSDDLVNEAFDFAKNLCSLQLTEE
EIALFSSAVLISPDRAWLLEPRKVQKLQEKIYFALQHVIQKNHLDDETLA
KLIAKIPTITAVCNLHGEKLQVFKQSHPDIVNTLFPPLYKELFN
Ligand information
Ligand IDARL
InChIInChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+
InChIKeyJMPZTWDLOGTBPM-OUQSKUGOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C\C(=C/C(=O)O)\C=C\C=C(/C)\c1cc(cc(c1)C(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(=CC(=O)O)C=CC=C(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
CACTVS 3.341CC(C=CC=C(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=CC(O)=O
CACTVS 3.341CC(/C=C/C=C(\C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C\C(O)=O
ACDLabs 10.04O=C(O)\C=C(\C=C\C=C(\c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C)C
FormulaC23 H32 O2
Name7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC ACID
ChEMBLCHEMBL89241
DrugBankDB05785
ZINC
PDB chain1nq7 Chain A Residue 800 [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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PDB1nq7 All-trans retinoic acid is a ligand for the orphan nuclear receptor RORbeta
Resolution1.5 Å
Binding residue
(original residue number in PDB)		C227 Q228 Y229 L300 V303 R306 M307 F330
Binding residue
(residue number reindexed from 1)		C20 Q21 Y22 L93 V96 R99 M100 F123
Annotation score1
Binding affinityMOAD: Ki=0.16uM
PDBbind-CN: -logKd/Ki=6.80,Ki=0.16uM
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
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1nq7, PDBe:1nq7, PDBj:1nq7
PDBsum1nq7
PubMed12958591
UniProtP45446|RORB_RAT Nuclear receptor ROR-beta (Gene Name=Rorb)

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