Structure of PDB 7bvq Chain A Binding Site BS02

Receptor Information
>7bvq Chain A (length=455) 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
YVPLCIMAFVYLRVFREAQKQVKKIDSVALREQKALKTLGIIMGVFTLCW
LPFFLANVVKAFHRELVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAF
QGLLC
Ligand information
Ligand IDCAU
InChIInChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyBQXQGZPYHWWCEB-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)NCC(COc1cccc2c1c3ccccc3[nH]2)O
OpenEye OEToolkits 1.5.0CC(C)NC[C@@H](COc1cccc2c1c3ccccc3[nH]2)O
CACTVS 3.341CC(C)NC[CH](O)COc1cccc2[nH]c3ccccc3c12
CACTVS 3.341CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
ACDLabs 10.04OC(CNC(C)C)COc3cccc2c3c1c(cccc1)n2
FormulaC18 H22 N2 O2
Name(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol;
(S)-Carazolol
ChEMBL
DrugBankDB07543
ZINCZINC000001567835
PDB chain7bvq Chain A Residue 1402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bvq Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W1134 D1138 V1139 F1218 S1228 S1232 N1344 N1363 Y1367
Binding residue
(residue number reindexed from 1)		W251 D255 V256 F335 S345 S349 N407 N426 Y430
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:7bvq, PDBe:7bvq, PDBj:7bvq
PDBsum7bvq
PubMed33093660
UniProtD9IEF7;
P08588

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