Structure of PDB 3r8d Chain A Binding Site BS01

Receptor Information
>3r8d Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGKWSQVRKDLCSLKVS
LQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVIS
YFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEFQQ
LLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQE
QFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDI
HPFATPLMQELFGI
Ligand information
Ligand IDPNU
InChIInChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
InChIKeyATCRIOJPQXDFNY-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N
CACTVS 3.341C[C@H](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2
OpenEye OEToolkits 1.5.0C[C@@H](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N
CACTVS 3.341C[CH](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2
ACDLabs 10.04Clc1nc(nc(N)c1)SC(c2ncc3occc3c2)C
FormulaC13 H11 Cl N4 O S
Name6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE
ChEMBLCHEMBL280541
DrugBankDB08414
ZINC
PDB chain3r8d Chain A Residue 1 [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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PDB3r8d Activation of the human nuclear xenobiotic receptor PXR by the reverse transcriptase-targeted anti-HIV drug PNU-142721.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L240 M243 S247 Q285 F288 W299 L411 F420
Binding residue
(residue number reindexed from 1)		L78 M81 S85 Q123 F126 W137 L244 F253
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3r8d, PDBe:3r8d, PDBj:3r8d
PDBsum3r8d
PubMed21805522
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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