Structure of PDB 7bu6 Chain A Binding Site BS04

Receptor Information
>7bu6 Chain A (length=449) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYKDDDDANIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAK
SELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDA
VRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTP
NRAKRVITTFRTGTWDAYAASQQWTAGMGLLMALIVLLIVAGNVLVIVAI
AKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCEL
WTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVW
AISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSF
YVPLCIMAFVYLRVFREAQKQVALREQKALKTLGIIMGVFTLCWLPFFLA
NVVKAFHRELVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQGLLC
Ligand information
Ligand ID480
InChIInChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m0/s1
InChIKeyGHBFNMLVSPCDGN-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)OC[C@@H](O)CO
ACDLabs 12.01O=C(OCC(O)CO)CCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)OCC(CO)O
CACTVS 3.385CCCCCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)OC[C@H](CO)O
FormulaC11 H22 O4
Name(2S)-2,3-dihydroxypropyl octanoate
ChEMBL
DrugBank
ZINCZINC000008674155
PDB chain7bu6 Chain A Residue 1412 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bu6 Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V1119 W1364
Binding residue
(residue number reindexed from 1)		V236 W421
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:7bu6, PDBe:7bu6, PDBj:7bu6
PDBsum7bu6
PubMed33093660
UniProtD9IEF7;
P08588

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