Structure of PDB 9cbm Chain R Binding Site BS01

Receptor Information
>9cbm Chain R (length=257) 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
AFKKILC
Ligand information
Ligand IDCZX
InChIInChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyCUHVIMMYOGQXCV-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](c1c[nH]cn1)c2cccc(C)c2C
CACTVS 3.385C[CH](c1c[nH]cn1)c2cccc(C)c2C
OpenEye OEToolkits 2.0.7Cc1cccc(c1C)[C@H](C)c2c[nH]cn2
OpenEye OEToolkits 2.0.7Cc1cccc(c1C)C(C)c2c[nH]cn2
FormulaC13 H16 N2
Name4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole
ChEMBLCHEMBL778
DrugBankDB00633
ZINCZINC000004632106
PDB chain9cbm 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

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PDB9cbm Distinct binding conformations of epinephrine with alpha- and beta-adrenergic receptors.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		D128 V129 C132 T133 S215 W402 F405 F406 Y409 F427
Binding residue
(residue number reindexed from 1)		D82 V83 C86 T87 S152 W202 F205 F206 Y209 F227
Annotation score1
External links
PDB RCSB:9cbm, PDBe:9cbm, PDBj:9cbm
PDBsum9cbm
PubMed39218975
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P08913|ADA2A_HUMAN Alpha-2A adrenergic receptor (Gene Name=ADRA2A)

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