Structure of PDB 4oiv Chain B Binding Site BS01

Receptor Information
>4oiv Chain B (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNSDLLEE
RIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKD
REAVEKLQEPLLDVLQKLCKIHQPENPQHFAELLGRLTELRTFNHHHAEM
LMSWRVNDHKTPLLEEIW
Ligand information
Ligand IDXX9
InChIInChI=1S/C26H28Cl2N2O2/c1-26(2,3)20-13-18(11-12-23(20)31)30(16-17-9-7-6-8-10-17)25(32)24-21(27)14-19(29(4)5)15-22(24)28/h6-15,31H,16H2,1-5H3
InChIKeyIDACWMHIKWNAEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(ccc1O)N(Cc2ccccc2)C(=O)c3c(cc(cc3Cl)N(C)C)Cl
ACDLabs 12.01O=C(c1c(Cl)cc(cc1Cl)N(C)C)N(c2cc(c(O)cc2)C(C)(C)C)Cc3ccccc3
CACTVS 3.385CN(C)c1cc(Cl)c(c(Cl)c1)C(=O)N(Cc2ccccc2)c3ccc(O)c(c3)C(C)(C)C
FormulaC26 H28 Cl2 N2 O2
NameN-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide
ChEMBLCHEMBL5278485
DrugBank
ZINCZINC000230505814
PDB chain4oiv 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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PDB4oiv Structural Basis for Small Molecule NDB (N-Benzyl-N-(3-(tert-butyl)-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino) Benzamide) as a Selective Antagonist of Farnesoid X Receptor alpha (FXR alpha ) in Stabilizing the Homodimerization of the Receptor.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L291 A295 H298 M332 F333 S336 M369 Y373 A452 L455
Binding residue
(residue number reindexed from 1)		L44 A48 H51 M85 F86 S89 M115 Y119 A198 L201
Annotation score1
Binding affinityMOAD: Kd=8.29uM
PDBbind-CN: -logKd/Ki=5.08,Kd=8.29uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
GO:0032052 bile acid binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0038183 bile acid signaling pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:4oiv, PDBe:4oiv, PDBj:4oiv
PDBsum4oiv
PubMed26100621
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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