Structure of PDB 3p0g Chain A Binding Site BS01

Receptor Information
>3p0g Chain A (length=284) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVTQQRDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFI
TSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIE
TLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMH
WYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRV
FQEAKLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYIL
LNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRR
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 chain3p0g Chain A Residue 366 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p0g Structure of a nanobody-stabilized active state of the b2 adrenoceptor
Resolution3.5 Å
Binding residue
(original residue number in PDB)		W109 D113 V117 C191 F193 A200 S203 S207 F289 F290 N293 Y308 N312
Binding residue
(residue number reindexed from 1)		W87 D91 V95 C169 F171 A178 S181 S185 F229 F230 N233 Y248 N252
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.08,Kd=84pM
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:3p0g, PDBe:3p0g, PDBj:3p0g
PDBsum3p0g
PubMed21228869
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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