Structure of PDB 9cbl Chain R Binding Site BS01

Receptor Information
>9cbl Chain R (length=256) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTLTLVCLAGLLMLLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADIL
VATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDR
YWSITQAIEYNLKRTPRRIKAIIITVWVISAVISFPEPRCEINDQKWYVI
SSCIGSFFAPCLIMILVYVRIYQIAKRRTRQNREKRFTFVLAVVIGVFVV
CWFPFFFTYTLTAVGCSVPRTLFKFFFWFGYCNSSLNPVIYTIFNHDFRR
AFKKIL
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 chain9cbl Chain R Residue 501 [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]
PDB9cbl Distinct binding conformations of epinephrine with alpha- and beta-adrenergic receptors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V129 C132 S215 F427
Binding residue
(residue number reindexed from 1)		V83 C86 S152 F227
Annotation score4
External links
PDB RCSB:9cbl, PDBe:9cbl, PDBj:9cbl
PDBsum9cbl
PubMed39218975
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P08913|ADA2A_HUMAN Alpha-2A adrenergic receptor (Gene Name=ADRA2A)

[Back to BioLiP]