Structure of PDB 4iwf Chain A Binding Site BS02

Receptor Information
>4iwf Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
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 A 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)		L346 E353 L387 M388 L391 F404 M421
Binding residue
(residue number reindexed from 1)		L42 E49 L83 M84 L87 F100 M117
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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