Structure of PDB 2qa8 Chain B Binding Site BS02

Receptor Information
>2qa8 Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
Ligand information
Ligand IDGEN
InChIInChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
InChIKeyTZBJGXHYKVUXJN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O
ACDLabs 10.04O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)cc3O
CACTVS 3.341Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
FormulaC15 H10 O5
NameGENISTEIN;
5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;
4',5,7-TRIHYDROXYISOFLAVONE;
PRUNETOL;
GENISTEOL
ChEMBLCHEMBL44
DrugBankDB01645
ZINCZINC000018825330
PDB chain2qa8 Chain B Residue 600 [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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PDB2qa8 NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E353 H524 L525
Binding residue
(residue number reindexed from 1)		E49 H210 L211
Annotation score1
Binding affinityBindingDB: IC50=395nM,EC50=240nM,Ki=370nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2qa8, PDBe:2qa8, PDBj:2qa8
PDBsum2qa8
PubMed18344977
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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