Structure of PDB 4iui Chain B Binding Site BS02

Receptor Information

>4iui Chain B (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSLTADQMVSALLDAEPPILYSEYDPTRASMMGLLTNLADRELVHMINWA
KRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLD
RMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTEEKDHIHRV
LDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSM
KCKNVVPLSDLLLEMLDAHRL

Ligand information

Ligand ID

1GQ

InChI

InChI=1S/C18H17F3N2O2/c1-2-3-9-23-17-13(5-4-6-14(17)18(19,20)21)16(22-23)12-8-7-11(24)10-15(12)25/h4-8,10,24-25H,2-3,9H2,1H3

InChIKey

SIJXMCUKTHJMFJ-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CCCC
OpenEye OEToolkits 1.7.6	CCCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
CACTVS 3.370	CCCCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F

Formula

C18 H17 F3 N2 O2

Name

4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

ChEMBL

DrugBank

ZINC

PDB chain

4iui 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	4iui Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Resolution	2.3 Å
Binding residue (original residue number in PDB)	M343 L346 E353 L387 M388 L391 M421 I424 F425 G521
Binding residue (residue number reindexed from 1)	M32 L35 E42 L76 M77 L80 M102 I105 F106 G193
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4iui, PDBe:4iui, PDBj:4iui
PDBsum	4iui
PubMed	23524984
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]