Structure of PDB 5dmf Chain B Binding Site BS02

Receptor Information
>5dmf Chain B (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID5DG
InChIInChI=1S/C27H22FNO2/c1-18(21-3-2-4-24(17-21)29-23-11-9-22(28)10-12-23)27(19-5-13-25(30)14-6-19)20-7-15-26(31)16-8-20/h2-17,29-31H,1H3
InChIKeyVYLVDNORDIJWQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(c1cccc(Nc2ccc(F)cc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4ccc(cc4)F
ACDLabs 12.01C\C(=C(/c1ccc(O)cc1)c2ccc(cc2)O)c3cccc(c3)Nc4ccc(F)cc4
FormulaC27 H22 F N O2
Name4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol
ChEMBL
DrugBank
ZINCZINC000584904970
PDB chain5dmf 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]
PDB5dmf Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M343 T347 A350 E353 L387 M421 G521 H524
Binding residue
(residue number reindexed from 1)		M38 T42 A45 E48 L82 M116 G206 H209
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dmf, PDBe:5dmf, PDBj:5dmf
PDBsum5dmf
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]