Structure of PDB 3pds Chain A Binding Site BS01

Receptor Information
>3pds Chain A (length=442) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACA
DLVMGLAVVPFGAACILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIA
VDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATH
QEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKR
QLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKA
IGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAL
INMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRV
ITTFRTGTWDAYKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQD
NLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL
Ligand information
Ligand IDERC
InChIInChI=1S/C23H28N2O5S/c1-29-21-13-15(3-7-20(21)30-11-2-12-31)9-10-24-14-19(27)16-4-6-18(26)23-17(16)5-8-22(28)25-23/h3-8,13,19,24,26-27,31H,2,9-12,14H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyWAQRESHSGHIXBV-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(CCNC[C@H](O)c2ccc(O)c3NC(=O)C=Cc23)ccc1OCCCS
OpenEye OEToolkits 1.7.0COc1cc(ccc1OCCCS)CCNC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O
CACTVS 3.370COc1cc(CCNC[CH](O)c2ccc(O)c3NC(=O)C=Cc23)ccc1OCCCS
OpenEye OEToolkits 1.7.0COc1cc(ccc1OCCCS)CCNCC(c2ccc(c3c2C=CC(=O)N3)O)O
ACDLabs 12.01O=C3C=Cc1c(c(O)ccc1C(O)CNCCc2ccc(OCCCS)c(OC)c2)N3
FormulaC23 H28 N2 O5 S
Name8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one
ChEMBL
DrugBank
ZINCZINC000058660657
PDB chain3pds Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pds Structure and function of an irreversible agonist-beta(2) adrenoceptor complex
Resolution3.5 Å
Binding residue
(original residue number in PDB)		G90 C93 W99 W109 D113 C191 D192 F193 S203 W286 F289 F290 N293 Y308 N312
Binding residue
(residue number reindexed from 1)		G62 C65 W71 W81 D85 C163 D164 F165 S175 W386 F389 F390 N393 Y408 N412
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
Catalytic site (residue number reindexed from 1) E212 D221
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0004941 beta2-adrenergic receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0006940 regulation of smooth muscle contraction
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating 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
GO:0097746 blood vessel diameter maintenance
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:3pds, PDBe:3pds, PDBj:3pds
PDBsum3pds
PubMed21228876
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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