Structure of PDB 8svp Chain B Binding Site BS01

Receptor Information
>8svp Chain B (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLCSLKVSLQLRGED
GSVWNYKPPADSIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQI
SLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEQLLLEPMLKFHYML
KKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECN
RPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFG
ISLTERHKILHRLLQEGS
Ligand information
Ligand IDWSX
InChIInChI=1S/C28H38N4O4/c1-9-11-20(10-2)36-24-14-12-19(28(4,5)6)16-22(24)29-27(33)26-18(3)32(31-30-26)23-17-21(34-7)13-15-25(23)35-8/h12-17,20H,9-11H2,1-8H3,(H,29,33)/t20-/m0/s1
InChIKeyHPFQSDGKIYUBEE-FQEVSTJZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc1
CACTVS 3.385CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(C)(C)C
CACTVS 3.385CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)C
OpenEye OEToolkits 2.0.7CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(C)(C)C
FormulaC28 H38 N4 O4
Name(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8svp Chain B 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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PDB8svp Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR
Resolution3.32 Å
Binding residue
(original residue number in PDB)		V211 L240 M243 S247 F251 F281 Q285 W299 H327 L411 M425 L428 F429
Binding residue
(residue number reindexed from 1)		V42 L67 M70 S74 F78 F108 Q112 W126 H147 L231 M245 L248 F249
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:8svp, PDBe:8svp, PDBj:8svp
PDBsum8svp
PubMed38744881
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2);
Q15788

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