Structure of PDB 2acl Chain G Binding Site BS01

Receptor Information
>2acl Chain G (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SANEDMPVERILEAELAVEDPVTNICQAADKQLFTLVEWAKRIPHFSELP
LDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVG
AIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALR
EKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIG
DTPIDTFLMEMLEA
Ligand information
Ligand IDREA
InChIInChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
InChIKeySHGAZHPCJJPHSC-YCNIQYBTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
CACTVS 3.385CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1
CACTVS 3.385CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
ACDLabs 12.01C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)C)C)C)(C)C
FormulaC20 H28 O2
NameRETINOIC ACID
ChEMBLCHEMBL38
DrugBankDB00755
ZINCZINC000012358651
PDB chain2acl Chain G Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2acl Discovery of substituted maleimides as liver x receptor agonists and determination of a ligand-bound crystal structure.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A272 F313 R316 L326 A327 C432
Binding residue
(residue number reindexed from 1)		A29 F70 R73 L83 A84 C189
Annotation score4
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:2acl, PDBe:2acl, PDBj:2acl
PDBsum2acl
PubMed16107141
UniProtP19793|RXRA_HUMAN Retinoic acid receptor RXR-alpha (Gene Name=RXRA)

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