Structure of PDB 3sn6 Chain R Binding Site BS01

Receptor Information
>3sn6 Chain R (length=443) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIG
RNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALIN
MVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVIT
TFRTGTWDAEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNY
FITSLACADLVMGLAVVPFGAAHILTKTWTFGNFWCEFWTSIDVLCVTAS
IETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQ
MHWYRQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVF
QEAKRQLQKIDKSEGRCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVI
QDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLC
Ligand information
Ligand IDP0G
InChIInChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyNWQXBEWHTDRJIP-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccccc1CC(C)(C)NC[CH](O)c2ccc(O)c3NC(=O)COc23
ACDLabs 12.01O=C1Nc2c(O)ccc(c2OC1)C(O)CNC(C)(C)Cc3ccccc3C
OpenEye OEToolkits 1.7.0Cc1ccccc1CC(C)(C)NC[C@@H](c2ccc(c3c2OCC(=O)N3)O)O
CACTVS 3.370Cc1ccccc1CC(C)(C)NC[C@H](O)c2ccc(O)c3NC(=O)COc23
OpenEye OEToolkits 1.7.0Cc1ccccc1CC(C)(C)NCC(c2ccc(c3c2OCC(=O)N3)O)O
FormulaC21 H26 N2 O4
Name8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one
ChEMBLCHEMBL1615159
DrugBank
ZINCZINC000045302446
PDB chain3sn6 Chain R Residue 1601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sn6 Crystal structure of the beta2 adrenergic receptor-Gs protein complex
Resolution3.2 Å
Binding residue
(original residue number in PDB)
W109 D113 V117 D192 F193 S203 S207 F290 N293 Y308 N312
Binding residue
(residue number reindexed from 1)
W239 D243 V247 D319 F320 S330 S334 F392 N395 Y410 N414
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: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:3sn6, PDBe:3sn6, PDBj:3sn6
PDBsum3sn6
PubMed21772288
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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