Structure of PDB 8f5y Chain A Binding Site BS02

Receptor Information
>8f5y Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSREEAAKWSQVRK
DLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGI
ISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRL
SYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRP
GVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSIN
AQHTQRLLRIQDIHPFATPLMQELFGIT
Ligand information
Ligand IDJQ1
InChIInChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/p+1/t17-/m0/s1
InChIKeyDNVXATUJJDPFDM-KRWDZBQOSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1c(sc-2c1C(=N[C@H](c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C
CACTVS 3.370Cc1sc2c(c1C)C(=N[CH](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.0Cc1c(sc-2c1C(=NC(c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C
CACTVS 3.370Cc1sc2c(c1C)C(=N[C@@H](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4
ACDLabs 12.01O=C(OC(C)(C)C)CC3N=C(c1c(sc(c1C)C)[n+]2c3nnc2C)c4ccc(Cl)cc4
FormulaC23 H26 Cl N4 O2 S
Name(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
ChEMBL
DrugBank
ZINCZINC000103547034
PDB chain8f5y 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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PDB8f5y A bromodomain-independent mechanism of gene regulation by the BET inhibitor JQ1: direct activation of nuclear receptor PXR.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		D205 L240 M243 S247 F251 F281 W299 H407 F420 M425
Binding residue
(residue number reindexed from 1)		D51 L86 M89 S93 F97 F127 W145 H253 F266 M271
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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
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Biological Process
External links
PDB RCSB:8f5y, PDBe:8f5y, PDBj:8f5y
PDBsum8f5y
PubMed38084912
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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