Structure of PDB 9ije Chain R Binding Site BS01

Receptor Information
>9ije Chain R (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLALAVLATVGGNLLVIVAIAWTPRLQTMTNVFVTSLAAADLVMGLLVV
PPAATLALTGHWPLGATGCELWTSVDVLCVTASIWTLCALAVDRYLAVTN
PLRYGALVTKRCARTAVVLVWVVSAAVSFAPIMSMPYVLLSSSVSFYLPL
LVMLFVYARVFVVATRQLRLLRGELGRFRALCTLGLIMGTFTLCWLPFFL
ANVLRALGGPSLVPGPAFLALNWLGYANSAFNPLIYCRSPDFRSAFRRLL
CR
Ligand information
Ligand IDALE
InChIInChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
InChIKeyUCTWMZQNUQWSLP-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNC[C@@H](c1ccc(c(c1)O)O)O
OpenEye OEToolkits 1.7.6CNCC(c1ccc(c(c1)O)O)O
CACTVS 3.370CNC[C@H](O)c1ccc(O)c(O)c1
CACTVS 3.370CNC[CH](O)c1ccc(O)c(O)c1
ACDLabs 12.01Oc1ccc(cc1O)C(O)CNC
FormulaC9 H13 N O3
NameL-EPINEPHRINE;
ADRENALINE
ChEMBLCHEMBL679
DrugBankDB00668
ZINCZINC000000039089
PDB chain9ije Chain R Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB9ije Molecular Mechanism of the beta 3AR Agonist Activity of a beta-Blocker.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		D117 V121 F308 N332
Binding residue
(residue number reindexed from 1)		D76 V80 F198 N222
Annotation score4
External links
PDB RCSB:9ije, PDBe:9ije, PDBj:9ije
PDBsum9ije
PubMed39046191
UniProtP13945|ADRB3_HUMAN Beta-3 adrenergic receptor (Gene Name=ADRB3)

[Back to BioLiP]