Structure of PDB 5dtv Chain B Binding Site BS02

Receptor Information

>5dtv Chain B (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLI
LSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

5FS

InChI

InChI=1S/C18H16O4S/c1-11-7-13(19)3-5-15(11)17-9-23(21,22)10-18(17)16-6-4-14(20)8-12(16)2/h3-10,19-20H,1-2H3

InChIKey

VCJJRUDBJHAKJP-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	Oc3cc(c(C1=CS(C=C1c2c(C)cc(cc2)O)(=O)=O)cc3)C
CACTVS 3.385	Cc1cc(O)ccc1C2=C[S](=O)(=O)C=C2c3ccc(O)cc3C
OpenEye OEToolkits 2.0.4	Cc1cc(ccc1C2=CS(=O)(=O)C=C2c3ccc(cc3C)O)O

Formula

C18 H16 O4 S

Name

3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione

PDB chain

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

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5dtv Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.295 Å
Binding residue (original residue number in PDB)	L346 T347 A350 E353 L387 M421 F425 L525 L540
Binding residue (residue number reindexed from 1)	L42 T43 A46 E49 L83 M117 F121 L215 L230
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5dtv, PDBe:5dtv, PDBj:5dtv
PDBsum	5dtv
PubMed	27107013
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]