Structure of PDB 2qxm Chain B Binding Site BS02
Receptor Information
>2qxm Chain B (length=242) Species:
9606
(Homo sapiens) [
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LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLL
LILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLH
Ligand information
Ligand ID
PIQ
InChI
InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
InChIKey
UQVKZNNCIHJZLS-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
Cn1c2cc(cnc2nc1N)c3ccccc3
CACTVS 3.341
Cn1c(N)nc2ncc(cc12)c3ccccc3
ACDLabs 10.04
n1cc(cc2c1nc(n2C)N)c3ccccc3
Formula
C13 H12 N4
Name
2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE
ChEMBL
CHEMBL1213271
DrugBank
DB08398
ZINC
ZINC000001850101
PDB chain
2qxm Chain B Residue 1 [
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Receptor-Ligand Complex Structure
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PDB
2qxm
NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
L349 A350 E353 L391 F404 M421
Binding residue
(residue number reindexed from 1)
L44 A45 E48 L86 F99 M116
Annotation score
1
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:2qxm
,
PDBe:2qxm
,
PDBj:2qxm
PDBsum
2qxm
PubMed
18344977
UniProt
P03372
|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)
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