Structure of PDB 1xv9 Chain B Binding Site BS02

Receptor Information
>1xv9 Chain B (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVQLSKEQEELIRTLLGAHTRHMGTMFEQFVQFRPPAHLFIHHQPLPTLA
PVLPLVTHFADINTFMVLQVIKFTKDLPVFRSLPIEDQISLLKGAAVEIC
HIVLNTTFCLQTQNFLCGPLRYTIEDGARVGFQVEFLELLFHFHGTLRKL
QLQEPEYVLLAAMALFSPDRPGVTQRDEIDQLQEEMALTLQSYIKGQQRR
PRDRFLYAKLLGLLAELRSINEAYGYQIQHIQGLSAMMPLLQEICS
Ligand information
Ligand IDCI2
InChIInChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
InChIKeyXMRPGKVKISIQBV-XWOJZHJZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(C)C2C1(CCC4C(C1CC2)CCC3CC(=O)CCC34C)C
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C
FormulaC21 H32 O2
Name(5BETA)-PREGNANE-3,20-DIONE
ChEMBLCHEMBL486954
DrugBankDB07557
ZINCZINC000003833953
PDB chain1xv9 Chain D Residue 1001 [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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PDB1xv9 A Structural Basis for Constitutive Activity in the Human CAR/RXRalpha Heterodimer.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F161 I164 N165 H203 Y224 F238 Y326
Binding residue
(residue number reindexed from 1)		F59 I62 N63 H101 Y122 F136 Y224
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1xv9, PDBe:1xv9, PDBj:1xv9
PDBsum1xv9
PubMed15610735
UniProtQ14994|NR1I3_HUMAN Nuclear receptor subfamily 1 group I member 3 (Gene Name=NR1I3)

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