Structure of PDB 6xp9 Chain A Binding Site BS01

Receptor Information
>6xp9 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVWSQVRKDLKVSLQL
RGEDGSVWNYKPPIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQ
ISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDLLEPMLKFHYML
KKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECN
RPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFG
ISLTERHKILHRLLQE
Ligand information
Ligand IDQCG
InChIInChI=1S/C29H30FN3O4/c1-16-19-12-9-13-36-26(19)21(30)14-20(16)25-24(27(28(34)35)37-29(3,4)5)17(2)31-23-15-22(32-33(23)25)18-10-7-6-8-11-18/h6-8,10-11,14-15,27H,9,12-13H2,1-5H3,(H,34,35)/t27-/m0/s1
InChIKeyTZXRURYHFBZSGH-MHZLTWQESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(c1c(OCCC1)c(F)cc2c5c(c(C)nc4cc(c3ccccc3)nn45)C(C(O)=O)OC(C)(C)C)C
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)[C@@H](C(=O)O)OC(C)(C)C
CACTVS 3.385Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)C(C(=O)O)OC(C)(C)C
CACTVS 3.385Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O)c5ccccc5
FormulaC29 H30 F N3 O4
Name(2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
ChEMBLCHEMBL4454255
DrugBank
ZINC
PDB chain6xp9 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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PDB6xp9 Structure-based amelioration of PXR transactivation in a novel series of macrocyclic allosteric inhibitors of HIV-1 integrase.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		V211 L213 L239 M243 M246 Q285 F288 W299 Y306
Binding residue
(residue number reindexed from 1)		V46 L48 L67 M71 M74 Q113 F116 W127 Y134
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:6xp9, PDBe:6xp9, PDBj:6xp9
PDBsum6xp9
PubMed32890685
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2);
Q15788

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