Structure of PDB 5tm2 Chain B Binding Site BS02

Receptor Information
>5tm2 Chain B (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSLTADQMVSALLDAEPPILYSEYDPTRPSEASMMGLLTNLADRELVHM
INWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPN
LLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSG
VYTFSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVLSDLLLEMLDA
Ligand information
Ligand ID7EO
InChIInChI=1S/C16H10Cl2O3S/c17-13-7-9(19)1-3-11(13)15-5-6-16(22(15)21)12-4-2-10(20)8-14(12)18/h1-8,19-20H
InChIKeyYOPQDLAJQVMTRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(c(Cl)c1)C2=CC=C(c3ccc(O)cc3Cl)[S]2=O
ACDLabs 12.01Oc1cc(Cl)c(cc1)C2=CC=C(S2=O)c3c(Cl)cc(O)cc3
OpenEye OEToolkits 2.0.6c1cc(c(cc1O)Cl)C2=CC=C(S2=O)c3ccc(cc3Cl)O
FormulaC16 H10 Cl2 O3 S
Name2,5-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one
ChEMBL
DrugBank
ZINCZINC000584905475
PDB chain5tm2 Chain B Residue 601 [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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PDB5tm2 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.603 Å
Binding residue
(original residue number in PDB)		A350 E353 L387
Binding residue
(residue number reindexed from 1)		A43 E46 L80
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5tm2, PDBe:5tm2, PDBj:5tm2
PDBsum5tm2
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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