Structure of PDB 4ldl Chain A Binding Site BS01

Receptor Information
>4ldl 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 IDXQC
InChIInChI=1S/C18H23NO4/c1-18(2,10-12-3-6-14(20)7-4-12)19-11-17(23)13-5-8-15(21)16(22)9-13/h3-9,17,19-23H,10-11H2,1-2H3/t17-/m0/s1
InChIKeyCTXHFGIUMIBAFO-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(Cc1ccc(O)cc1)NC[C@H](O)c2ccc(O)c(O)c2
ACDLabs 12.01Oc1ccc(cc1O)C(O)CNC(C)(C)Cc2ccc(O)cc2
OpenEye OEToolkits 1.7.6CC(C)(Cc1ccc(cc1)O)NC[C@@H](c2ccc(c(c2)O)O)O
CACTVS 3.385CC(C)(Cc1ccc(O)cc1)NC[CH](O)c2ccc(O)c(O)c2
OpenEye OEToolkits 1.7.6CC(C)(Cc1ccc(cc1)O)NCC(c2ccc(c(c2)O)O)O
FormulaC18 H23 N O4
Name4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol
ChEMBLCHEMBL1160696
DrugBank
ZINCZINC000026731069
PDB chain4ldl 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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PDB4ldl Adrenaline-activated structure of beta 2-adrenoceptor stabilized by an engineered nanobody.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		D1113 V1117 D1192 F1193 S1203 S1207 F1289 N1312 Y1316
Binding residue
(residue number reindexed from 1)		D256 V260 D335 F336 S346 S350 F401 N424 Y428
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:4ldl, PDBe:4ldl, PDBj:4ldl
PDBsum4ldl
PubMed24056936
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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