Structure of PDB 8svs Chain B Binding Site BS01

Receptor Information
>8svs Chain B (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGAKWSQVRKDLCSLKV
SLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVI
SYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEQQ
LLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQE
QFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDI
HPFATPLMQELFGSLTERHKILHRLLQEGS
Ligand information
Ligand IDWU2
InChIInChI=1S/C29H40N4O4/c1-10-12-21(11-2)37-24-14-13-20(29(5,6)7)16-22(24)30-28(34)27-19(4)33(32-31-27)23-15-18(3)25(35-8)17-26(23)36-9/h13-17,21H,10-12H2,1-9H3,(H,30,34)/t21-/m0/s1
InChIKeyVDHSAAKREKQAEL-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(C)c(OC)cc3OC)C(C)(C)C
OpenEye OEToolkits 2.0.7CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)C)C)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)C)C)C(C)(C)C
CACTVS 3.385CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(C)c(OC)cc3OC)C(C)(C)C
ACDLabs 12.01CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(C)c(cc3OC)OC)c2C)c(OC(CC)CCC)cc1
FormulaC29 H40 N4 O4
Name(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8svs 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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PDB8svs Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR
Resolution2.68 Å
Binding residue
(original residue number in PDB)		L209 V211 L239 M243 S247 A280 F281 Q285 F288 W299 H327 H407 T408 L411 L428 F429
Binding residue
(residue number reindexed from 1)		L48 V50 L78 M82 S86 A119 F120 Q124 F127 W138 H160 H240 T241 L244 L261 F262
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:8svs, PDBe:8svs, PDBj:8svs
PDBsum8svs
PubMed38744881
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2);
Q15788

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