Structure of PDB 8svq Chain B Binding Site BS01

Receptor Information
>8svq Chain B (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLEAAKWSQVRKDLC
SLKVSLQLRGEDGSVWNYKPPADSKEIFSLLPHMADMSTYMFKGIISFAK
VISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLE
QQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQL
QEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQ
DIHPFATPLMQELFGISLTERHKILHRLLQEGS
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 chain8svq Chain B Residue 502 [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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PDB8svq Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR
Resolution2.75 Å
Binding residue
(original residue number in PDB)		L209 V211 M243 S247 F281 Q285 F288 W299 Y306 H407 L411 L428 F429
Binding residue
(residue number reindexed from 1)		L52 V54 M84 S88 F122 Q126 F129 W140 Y147 H242 L246 L263 F264
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:8svq, PDBe:8svq, PDBj:8svq
PDBsum8svq
PubMed38744881
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2);
Q15788

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