Structure of PDB 4iwc Chain B Binding Site BS02

Receptor Information
>4iwc Chain B (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFLTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQ
LLLILSHIRHMSNKGMEHLYSMKCKPLSDLLLEMLDAHRL
Ligand information
Ligand ID1GV
InChIInChI=1S/C18H16O2S/c1-11-9-13(19)3-5-15(11)17-7-8-18(21-17)16-6-4-14(20)10-12(16)2/h3-10,19-20H,1-2H3
InChIKeyYNNUHVCXPCSFPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(O)ccc1c2sc(cc2)c3ccc(O)cc3C
ACDLabs 12.01Oc3ccc(c2sc(c1c(cc(O)cc1)C)cc2)c(c3)C
OpenEye OEToolkits 1.7.6Cc1cc(ccc1c2ccc(s2)c3ccc(cc3C)O)O
FormulaC18 H16 O2 S
Name4,4'-thiene-2,5-diylbis(3-methylphenol)
ChEMBLCHEMBL2332602
DrugBank
ZINCZINC000095586686
PDB chain4iwc Chain B Residue 601 [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]
PDB4iwc Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Resolution2.24 Å
Binding residue
(original residue number in PDB)		M343 L346 E353 M421
Binding residue
(residue number reindexed from 1)		M39 L42 E49 M117
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4iwc, PDBe:4iwc, PDBj:4iwc
PDBsum4iwc
PubMed23524984
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]