Structure of PDB 8svo Chain A Binding Site BS01

Receptor Information
>8svo Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSREEAAKWSQVRK
DLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGI
ISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRL
SYCLEDTGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGV
LQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQ
HTQRLLRIQDIHPFATPLMQELFGISLTERHKILHRLLQE
Ligand information
Ligand IDWSO
InChIInChI=1S/C27H36N4O3/c1-9-10-18(3)34-23-14-12-20(27(5,6)7)16-21(23)28-26(32)25-19(4)31(30-29-25)22-15-17(2)11-13-24(22)33-8/h11-16,18H,9-10H2,1-8H3,(H,28,32)/t18-/m0/s1
InChIKeyUOXKTTLWMUQDFC-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC[CH](C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(C)ccc3OC)C(C)(C)C
ACDLabs 12.01CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(C)ccc3OC)c2C)c(OC(C)CCC)cc1
OpenEye OEToolkits 2.0.7CCC[C@H](C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)C)C)C(C)(C)C
CACTVS 3.385CCC[C@H](C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(C)ccc3OC)C(C)(C)C
OpenEye OEToolkits 2.0.7CCCC(C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)C)C)C(C)(C)C
FormulaC27 H36 N4 O3
Name(1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8svo Chain A Residue 501 [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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PDB8svo Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L209 V211 M243 S247 A280 F281 Q285 F288 W299 Y306
Binding residue
(residue number reindexed from 1)		L55 V57 M89 S93 A126 F127 Q131 F134 W145 Y152
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
View graph for
Biological Process
External links
PDB RCSB:8svo, PDBe:8svo, PDBj:8svo
PDBsum8svo
PubMed38744881
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2);
Q15788

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