Structure of PDB 2qxm Chain B Binding Site BS02

Receptor Information
>2qxm 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 IDPIQ
InChIInChI=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)
InChIKeyUQVKZNNCIHJZLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1c2cc(cnc2nc1N)c3ccccc3
CACTVS 3.341Cn1c(N)nc2ncc(cc12)c3ccccc3
ACDLabs 10.04n1cc(cc2c1nc(n2C)N)c3ccccc3
FormulaC13 H12 N4
Name2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE
ChEMBLCHEMBL1213271
DrugBankDB08398
ZINCZINC000001850101
PDB chain2qxm Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2qxm NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Resolution2.3 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 score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2qxm, PDBe:2qxm, PDBj:2qxm
PDBsum2qxm
PubMed18344977
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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