Structure of PDB 1h9u Chain A Binding Site BS01

Receptor Information
>1h9u Chain A (length=201) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPVDRILEAELAVPVTNICQAADKQLFTLVEWAKRIPHFSSLPLDDQVIL
LRAGWNELLIASFSHRSIDVRDGILLATGLHVHRNSAHSAGVGAIFDRVL
TELVSKMRDMRMDKTELGCLRAIILFNPDAKGLSNPSEVEVLREKVYASL
ETYCKQKYPEQQGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTF
L
Ligand information
Ligand IDLG2
InChIInChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
InChIKeySLXTWXQUEZSSTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(=O)O)C(CCC2(C)C)(C)C
CACTVS 3.341Cc1cc2c(cc1C3(CC3)c4ccc(cn4)C(O)=O)C(C)(C)CCC2(C)C
ACDLabs 10.04O=C(O)c1cnc(cc1)C4(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC4
FormulaC24 H29 N O2
Name6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID
ChEMBLCHEMBL288436
DrugBankDB01941
ZINCZINC000003873121
PDB chain1h9u Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1h9u The Structural Basis for the Specificity of Retinoid-X Receptor-Selective Agonists: New Insights Into the Role of Helix H12
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I339 A342 A343 L380 F384 R387 L397 A398 I416 C503
Binding residue
(residue number reindexed from 1)		I18 A21 A22 L59 F63 R66 L76 A77 I95 C182
Annotation score1
Binding affinityBindingDB: Ki=75nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003707 nuclear steroid receptor activity
GO:0008270 zinc ion binding
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
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Cellular Component
External links
PDB RCSB:1h9u, PDBe:1h9u, PDBj:1h9u
PDBsum1h9u
PubMed11782480
UniProtP28702|RXRB_HUMAN Retinoic acid receptor RXR-beta (Gene Name=RXRB)

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