Structure of PDB 7d42 Chain A Binding Site BS02

Receptor Information
>7d42 Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNH
VQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLSGHS
DLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDR
QYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNH
HHAEMLMSWRVNDHKFTPLLCEIWD
Ligand information
Ligand IDGWF
InChIInChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+
InChIKeyVYLOOGHLKSNNEK-PIIMJCKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(F)c2nc(sc2c1)N3[C@@H]4CC[C@H]3C[C@H](C4)OCc5c(onc5c6ccccc6OC(F)(F)F)C7CC7
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2c(c(on2)C3CC3)COC4CC5CCC(C4)N5c6nc7c(cc(cc7s6)C(=O)O)F)OC(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2c(c(on2)C3CC3)COC4C[C@H]5CC[C@@H](C4)N5c6nc7c(cc(cc7s6)C(=O)O)F)OC(F)(F)F
CACTVS 3.385OC(=O)c1cc(F)c2nc(sc2c1)N3[CH]4CC[CH]3C[CH](C4)OCc5c(onc5c6ccccc6OC(F)(F)F)C7CC7
FormulaC29 H25 F4 N3 O5 S
NameTropifexor
ChEMBLCHEMBL4298169
DrugBankDB16343
ZINC
PDB chain7d42 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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PDB7d42 Structural basis of tropifexor as a potent and selective agonist of farnesoid X receptor.
Resolution2.697 Å
Binding residue
(original residue number in PDB)		M265 F284 L287 T288 A291 M328 F329 R331 S332 H447 F461
Binding residue
(residue number reindexed from 1)		M21 F40 L43 T44 A47 M84 F85 R87 S88 H202 F216
Annotation score1
Binding affinityBindingDB: EC50=0.200000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004879 nuclear receptor activity
GO:0032052 bile acid binding
Biological Process
GO:0038183 bile acid signaling pathway

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7d42, PDBe:7d42, PDBj:7d42
PDBsum7d42
PubMed33121679
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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