Structure of PDB 1nde Chain A Binding Site BS01

Receptor Information
>1nde Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DALSPEQLVLTLLEAEPPHVLISRPSFTEASMMMSLTKLADKELVHMISW
AKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVL
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYA
TQDADSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVR
HASNKGMEHLLNMKCKPVYDLLLEMLNAHVL
Ligand information
Ligand IDMON
InChIInChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)
InChIKeyAIBKIFHSQQYXLG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4CCNCC4)cc1
ACDLabs 10.04Clc1ccc(cc1)CCCSc2nc(nc(n2)NCCc3ccc(O)cc3)N4CCNCC4
OpenEye OEToolkits 1.5.0c1cc(ccc1CCNc2nc(nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O
FormulaC24 H29 Cl N6 O S
Name4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL
ChEMBLCHEMBL346455
DrugBankDB04020
ZINCZINC000001553578
PDB chain1nde Chain A Residue 101 [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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PDB1nde A New Series of Estrogen Receptor Modulators That Display Selectivity for Estrogen Receptor beta
Resolution3.0 Å
Binding residue
(original residue number in PDB)		M295 L298 A302 D303 E305 L339 R346 I373 I376 H475 L476
Binding residue
(residue number reindexed from 1)		M33 L36 A40 D41 E43 L77 R84 I111 I114 H209 L210
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,Ki=15nM
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:1nde, PDBe:1nde, PDBj:1nde
PDBsum1nde
PubMed12459017
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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