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BioLiP

Structure of PDB 1zaf Chain B Binding Site BS02

Receptor Information
>1zaf 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]
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISW
AKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVL
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSAMDS
SRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKG
MEHLLNMKCKNVVPVYDLLLEMLNAHVL
Ligand information
Ligand ID789
InChIInChI=1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H
InChIKeyDHPCBFMFERFZLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)C2=C(Br)c3ccc(O)cc3C2=O
ACDLabs 10.04BrC=2c1ccc(O)cc1C(=O)C=2c3ccc(O)cc3
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=C(c3ccc(cc3C2=O)O)Br)O
FormulaC15 H9 Br O3
Name3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE
ChEMBLCHEMBL190467
DrugBankDB07230
ZINCZINC000016051727
PDB chain1zaf Chain B Residue 202 [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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PDB1zaf Estrogen receptor ligands: design and synthesis of new 2-arylindene-1-ones
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E305 M336 L339 F356 I373 H475 L476
Binding residue
(residue number reindexed from 1)		E43 M74 L77 F94 I111 H203 L204
Annotation score1
Binding affinityMOAD: ic50=20nM
BindingDB: IC50=20nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1zaf, PDBe:1zaf, PDBj:1zaf
PDBsum1zaf
PubMed15876535
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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