Structure of PDB 4x1g Chain A Binding Site BS01

Receptor Information
>4x1g Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVSREEAAKWSQVRKD
LCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGII
SFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLS
YCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPG
VLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINA
QHTQRLLRIQDIHPFATPLMQELFGITGS
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 chain4x1g 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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PDB4x1g Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		D205 L206 S247 F251 H407 R410 M425
Binding residue
(residue number reindexed from 1)		D50 L51 S92 F96 H252 R255 M270
Annotation score1
Binding affinityMOAD: Kd=11.5uM
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:4x1g, PDBe:4x1g, PDBj:4x1g
PDBsum4x1g
PubMed26333997
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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