Structure of PDB 4iwf Chain B Binding Site BS02

Receptor Information
>4iwf Chain B (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDFSEASMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNK
GMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID15Q
InChIInChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-6,17-19H/b16-6+
InChIKeyCWBFECUIDZXHBY-OMCISZLKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1c2ccc(c(c2Cl)C=NO)O)F)O
OpenEye OEToolkits 1.7.6c1cc(c(cc1c2ccc(c(c2Cl)/C=N/O)O)F)O
CACTVS 3.370ON=Cc1c(O)ccc(c2ccc(O)c(F)c2)c1Cl
CACTVS 3.370O\N=C\c1c(O)ccc(c2ccc(O)c(F)c2)c1Cl
ACDLabs 12.01Clc2c(c(O)ccc2c1cc(F)c(O)cc1)\C=N\O
FormulaC13 H9 Cl F N O3
Name2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol
ChEMBLCHEMBL1782958
DrugBank
ZINCZINC000071294751
PDB chain4iwf 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

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PDB4iwf Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Resolution1.932 Å
Binding residue
(original residue number in PDB)		M343 L349 E353 F404 M421 H524 L525
Binding residue
(residue number reindexed from 1)		M34 L40 E44 F95 M112 H204 L205
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4iwf, PDBe:4iwf, PDBj:4iwf
PDBsum4iwf
PubMed23524984
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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