Structure of PDB 8svx Chain B Binding Site BS01

Receptor Information
>8svx Chain B (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVAAKWSQVRKDLCSL
KVSLQLRGEDGSVWNYKPPADSGKEIFSLLPHMADMSTYMFKGIISFAKV
ISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLED
TAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHR
VVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQR
LLRIQDIHPFATPLMQEVFGISLTERHKILHRLLQEGS
Ligand information
Ligand IDWU6
InChIInChI=1S/C26H32N4O6/c1-7-9-18(8-2)36-22-12-10-17(26(32)35-6)14-20(22)27-25(31)24-16(3)30(29-28-24)21-15-19(33-4)11-13-23(21)34-5/h10-15,18H,7-9H2,1-6H3,(H,27,31)/t18-/m0/s1
InChIKeyBBIKGMAYADRVGI-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)OC
CACTVS 3.385CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)OC
OpenEye OEToolkits 2.0.7CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(=O)OC
ACDLabs 12.01O=C(OC)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc1
OpenEye OEToolkits 2.0.7CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(=O)OC
FormulaC26 H32 N4 O6
Namemethyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate
ChEMBL
DrugBank
ZINC
PDB chain8svx Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8svx Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR
Resolution2.14 Å
Binding residue
(original residue number in PDB)		L209 V211 M243 S247 F281 Q285 F288 W299 Y306 H327 H407 F429
Binding residue
(residue number reindexed from 1)		L50 V52 M83 S87 F121 Q125 F128 W139 Y146 H167 H247 F269
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:8svx, PDBe:8svx, PDBj:8svx
PDBsum8svx
PubMed38744881
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2);
Q15788

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