Structure of PDB 5tm3 Chain B Binding Site BS02

Receptor Information

>5tm3 Chain B (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADR
ELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKL
LFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSII
LLNSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLA
QLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

7EN

InChI

InChI=1S/C16H10Cl2O3S/c17-14-7-9(19)1-3-11(14)12-5-6-22(21)16(12)13-4-2-10(20)8-15(13)18/h1-8,19-20H

InChIKey

UXPFSXONZPFVSC-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl)[S](=O)C=C2
CACTVS 3.385	Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl)[S@@](=O)C=C2
OpenEye OEToolkits 2.0.6	c1cc(c(cc1O)Cl)C2=C(S(=O)C=C2)c3ccc(cc3Cl)O
ACDLabs 12.01	Oc1ccc(c(c1)Cl)C=2S(C=CC=2c3c(Cl)cc(cc3)O)=O

Formula

C16 H10 Cl2 O3 S

Name

(1S)-2,3-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one

ChEMBL

DrugBank

ZINC

PDB chain

5tm3 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5tm3 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	2.194 Å
Binding residue (original residue number in PDB)	L346 T347 L349 A350 E353 L387 M388 F404 M421 L525
Binding residue (residue number reindexed from 1)	L44 T45 L47 A48 E51 L85 M86 F102 M119 L220
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5tm3, PDBe:5tm3, PDBj:5tm3
PDBsum	5tm3
PubMed	28042045
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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