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BioLiP

Structure of PDB 1zaf Chain A Binding Site BS02

Receptor Information
>1zaf Chain A (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 A Residue 201 [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)		M295 E305 L339 F356 H475 L476
Binding residue
(residue number reindexed from 1)		M33 E43 L77 F94 H203 L204
Annotation score1
Binding affinityMOAD: ic50=20nM
PDBbind-CN: -logKd/Ki=7.70,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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