Structure of PDB 3ny9 Chain A Binding Site BS03

Receptor Information
>3ny9 Chain A (length=439) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLV
MGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDR
YFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEA
INCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLN
IFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGR
NTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINM
VFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITT
FRTGTWDAYKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLI
RKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL
Ligand information
Ligand IDJSZ
InChIInChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3/t13-/m0/s1
InChIKeyQVJVMNUTCGTBCH-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)c1c(c2c(o1)cccc2OC[C@H](CNC(C)C)O)C
OpenEye OEToolkits 1.7.0CCOC(=O)c1c(c2c(o1)cccc2OCC(CNC(C)C)O)C
ACDLabs 12.01O=C(OCC)c2oc1cccc(OCC(O)CNC(C)C)c1c2C
CACTVS 3.370CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C
CACTVS 3.370CCOC(=O)c1oc2cccc(OC[CH](O)CNC(C)C)c2c1C
FormulaC18 H25 N O5
Nameethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-methyl-1-benzofuran-2-carboxylate
ChEMBLCHEMBL1233771
DrugBank
ZINCZINC000004008295
PDB chain3ny9 Chain A Residue 1203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ny9 Conserved Binding Mode of Human beta(2) Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography
Resolution2.84 Å
Binding residue
(original residue number in PDB)		D113 V114 V117 F193 S207 W286 F290 N293 N312
Binding residue
(residue number reindexed from 1)		D82 V83 V86 F162 S176 W383 F387 N390 N409
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
Catalytic site (residue number reindexed from 1) E209 D218
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:3ny9, PDBe:3ny9, PDBj:3ny9
PDBsum3ny9
PubMed20669948
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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