Structure of PDB 5dvs Chain B Binding Site BS02

Receptor Information
>5dvs Chain B (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPEASMMGLLTNLADRELVHM
INWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPN
LLLDRNQMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTKDH
IHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEH
LYSMKCKNVPLSDLLLEMLDAHR
Ligand information
Ligand ID5G7
InChIInChI=1S/C20H17NO2/c1-14-4-2-3-5-19(14)21-20(15-6-10-17(22)11-7-15)16-8-12-18(23)13-9-16/h2-13,22-23H,1H3
InChIKeyNPBTTYXOISVXOO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccccc1N=C(c2ccc(cc2)O)c3ccc(cc3)O
CACTVS 3.385Cc1ccccc1N=C(c2ccc(O)cc2)c3ccc(O)cc3
ACDLabs 12.01Oc1ccc(cc1)/C(c2ccc(cc2)O)=N/c3c(C)cccc3
FormulaC20 H17 N O2
Name4,4'-[(2-methylphenyl)carbonimidoyl]diphenol
ChEMBLCHEMBL3234614
DrugBank
ZINCZINC000169310320
PDB chain5dvs Chain B Residue 901 [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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PDB5dvs Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		T347 A350 E353 L387 M421 I424 G521 L525
Binding residue
(residue number reindexed from 1)		T40 A43 E46 L80 M108 I111 G197 L201
Annotation score1
Binding affinityBindingDB: EC50=7.0nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dvs, PDBe:5dvs, PDBj:5dvs
PDBsum5dvs
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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