Structure of PDB 2qse Chain B Binding Site BS02

Receptor Information

>2qse Chain B (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLL
LILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLH

Ligand information

Ligand ID

1HP

InChI

InChI=1S/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)

InChIKey

UGJXOCBVCWTJFP-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	n1cc(cc2c1nc(n2C)N)c3ccc(O)cc3
CACTVS 3.341	Cn1c(N)nc2ncc(cc12)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0	Cn1c2cc(cnc2nc1N)c3ccc(cc3)O

Formula

C13 H12 N4 O

Name

4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol

PDB chain

2qse Chain B Residue 1 [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	2qse NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Resolution	1.85 Å
Binding residue (original residue number in PDB)	L346 E353 M421 H524 L525
Binding residue (residue number reindexed from 1)	L41 E48 M116 H216 L217
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2qse, PDBe:2qse, PDBj:2qse
PDBsum	2qse
PubMed	18344977
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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