Structure of PDB 8thk Chain R Binding Site BS01

Receptor Information
>8thk Chain R (length=244) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGGLILFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPF
SAIFEVLGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPL
RYPTIVTQRRGLMALLCVWALSLVISIGPLFGWRQPAPEDETICQINEEP
GYVLFSALGSFYLPLAIILVMYCRVYVVAKRESKKAAKTLGIVVGCFVLC
WLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSCINPIIYPC
Ligand information
Ligand IDCGZ
InChIInChI=1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyOQFCXJDXHCDLHX-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1c(ccc2c1CCCC2C3=NCCN3)O
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1c(ccc2c1CCC[C@@H]2C3=NCCN3)O
CACTVS 3.385C[S](=O)(=O)Nc1c(O)ccc2[CH](CCCc12)C3=NCCN3
ACDLabs 12.01CS(=O)(=O)Nc1c(O)ccc2C(CCCc21)C1=NCCN1
CACTVS 3.385C[S](=O)(=O)Nc1c(O)ccc2[C@H](CCCc12)C3=NCCN3
FormulaC14 H19 N3 O3 S
NameN-[(5S)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide
ChEMBLCHEMBL133451
DrugBank
ZINCZINC000003995494
PDB chain8thk Chain R Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8thk Structural basis of agonist specificity of alpha 1A-adrenergic receptor
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D106 V107 C110 V185 S188 W285 F288 F289 F312 Y316
Binding residue
(residue number reindexed from 1)		D74 V75 C78 V153 S156 W201 F204 F205 F228 Y232
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0016020 membrane
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8thk, PDBe:8thk, PDBj:8thk
PDBsum8thk
PubMed37563160
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P35348

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