Structure of PDB 6ps2 Chain A Binding Site BS01

Receptor Information
>6ps2 Chain A (length=443) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLAC
ADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVI
AVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRAT
HQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAK
RQLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDK
AIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAA
LINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKR
VITTFRTGTWDAYKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQ
DNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL
Ligand information
Ligand IDJTZ
InChIInChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m0/s1
InChIKeyPAZJSJFMUHDSTF-AWEZNQCLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1ccccc1C\C=C)CC(O)CNC(C)C
OpenEye OEToolkits 1.7.0CC(C)NCC(COc1ccccc1CC=C)O
OpenEye OEToolkits 1.7.0CC(C)NC[C@@H](COc1ccccc1CC=C)O
CACTVS 3.370CC(C)NC[C@H](O)COc1ccccc1CC=C
CACTVS 3.370CC(C)NC[CH](O)COc1ccccc1CC=C
FormulaC15 H23 N O2
Name(2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol
ChEMBLCHEMBL1160734
DrugBank
ZINCZINC000000086599
PDB chain6ps2 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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PDB6ps2 Toward G protein-coupled receptor structure-based drug design using X-ray lasers.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D113 V114 F193 S203 S207 W286 F289 F290 N293 N312
Binding residue
(residue number reindexed from 1)		D86 V87 F166 S176 S180 W387 F390 F391 N394 N413
Annotation score1
Binding affinityMOAD: Ki=1nM
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:6ps2, PDBe:6ps2, PDBj:6ps2
PDBsum6ps2
PubMed31709066
UniProtD9IEF7;
P07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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