Structure of PDB 4lde Chain A Binding Site BS01

Receptor Information
>4lde Chain A (length=454) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAENLYFQGNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAA
KSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLD
AVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQT
PNRAKRVITTFRTGTWDAYAADEVWVVGMGIVMSLIVLAIVFGNVLVITA
IAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILTKTWTFGNFWCE
FWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMV
WIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVS
FYVPLVIMVFVYSRVFQEAKRQLQKFALKEHKALKTLGIIMGTFTLCWLP
FFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQE
LLCL
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 chain4lde Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lde Adrenaline-activated structure of beta 2-adrenoceptor stabilized by an engineered nanobody.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		W1109 D1113 V1114 V1117 C1191 F1193 S1203 S1207 F1289 F1290 N1293 N1312
Binding residue
(residue number reindexed from 1)		W252 D256 V257 V260 C334 F336 S346 S350 F401 F402 N405 N424
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E876 D885
Catalytic site (residue number reindexed from 1) E19 D28
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:4lde, PDBe:4lde, PDBj:4lde
PDBsum4lde
PubMed24056936
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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