Structure of PDB 4x1f Chain A Binding Site BS01

Receptor Information
>4x1f Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVEAAKWSQVRKDLCS
LKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFA
KVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCL
EDQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVD
QLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLR
IQDIHPFATPLMQELFGITGS
Ligand information
Ligand ID3WF
InChIInChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyBFPYWIDHMRZLRN-SLHNCBLASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
CACTVS 3.385C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#C
OpenEye OEToolkits 1.9.2C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O
OpenEye OEToolkits 1.9.2CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
ACDLabs 12.01Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C
FormulaC20 H24 O2
NameEthinyl estradiol
ChEMBLCHEMBL691
DrugBankDB00977
ZINCZINC000003812897
PDB chain4x1f 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4x1f Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D205 L206 M243 S247 F251 H407 R410 M425
Binding residue
(residue number reindexed from 1)		D47 L48 M85 S89 F93 H244 R247 M262
Annotation score1
Binding affinityMOAD: Kd=10.8nM
PDBbind-CN: -logKd/Ki=7.97,Kd=10.8nM
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
View graph for
Biological Process
External links
PDB RCSB:4x1f, PDBe:4x1f, PDBj:4x1f
PDBsum4x1f
PubMed26333997
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

[Back to BioLiP]