Structure of PDB 6ps3 Chain A Binding Site BS01

Receptor Information
>6ps3 Chain A (length=442) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACA
DLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIA
VDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATH
QEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKR
QLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKA
IGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAL
INMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRV
ITTFRTGTWDAYKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQD
NLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL
Ligand information
Ligand IDCVD
InChIInChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1
InChIKeyOGHNVEJMJSYVRP-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccccc1OCCNC[CH](O)COc2cccc3[nH]c4ccccc4c23
ACDLabs 12.01O(c4ccccc4OCCNCC(O)COc3cccc2c3c1c(cccc1)n2)C
OpenEye OEToolkits 1.7.6COc1ccccc1OCCNC[C@@H](COc2cccc3c2c4ccccc4[nH]3)O
CACTVS 3.370COc1ccccc1OCCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23
OpenEye OEToolkits 1.7.6COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
FormulaC24 H26 N2 O4
Name(2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL;
CARVEDILOL
ChEMBLCHEMBL3799125
DrugBank
ZINCZINC000001530579
PDB chain6ps3 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ps3 Toward G protein-coupled receptor structure-based drug design using X-ray lasers.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D113 V117 F193 S203 F289 F290 N293 N312 Y316
Binding residue
(residue number reindexed from 1)		D85 V89 F165 S175 F389 F390 N393 N412 Y416
Annotation score1
Binding affinityMOAD: Ki=0.166nM
PDBbind-CN: -logKd/Ki=9.78,Ki=0.166nM
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:6ps3, PDBe:6ps3, PDBj:6ps3
PDBsum6ps3
PubMed31709066
UniProtD9IEF7;
P07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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