Structure of PDB 4zi1 Chain A Binding Site BS02

Receptor Information
>4zi1 Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMIS
WAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLV
LDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSADS
SRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKG
MEHLLNMKCKNVVPVYDLLLEMLNAHVLRG
Ligand information
Ligand IDKB0
InChIInChI=1S/C22H18O2/c1-14-11-18(24)12-21-19(14)13-20(15-7-9-17(23)10-8-15)22(21)16-5-3-2-4-6-16/h2-12,23-24H,13H2,1H3
InChIKeyKXVQYSIZQKFFIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(cc2c1CC(=C2c3ccccc3)c4ccc(cc4)O)O
CACTVS 3.385Cc1cc(O)cc2c1CC(=C2c3ccccc3)c4ccc(O)cc4
ACDLabs 12.01c3(c2CC(c1ccc(cc1)O)=C(c2cc(c3)O)c4ccccc4)C
FormulaC22 H18 O2
Name2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol;
KB095285
ChEMBL
DrugBank
ZINCZINC000165887396
PDB chain4zi1 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zi1 TO BE PUBLISHED
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L298 T299 A302 E305 M336 L339 F356 I373 I376 H475 L476 L491
Binding residue
(residue number reindexed from 1)		L37 T38 A41 E44 M75 L78 F95 I112 I115 H203 L204 L219
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:4zi1, PDBe:4zi1, PDBj:4zi1
PDBsum4zi1
PubMed
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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